From 39086e3af2590de21a434105caaae3fe6a757995 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Sat, 30 Oct 2021 22:54:23 +0000 Subject: [PATCH] Squashed 'database/' changes from 488636ae..20e6e440 20e6e440 still produces different residuals 6ea9caf0 Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases c1c97a85 before H2S a7be9fcf Updated Amm.dat, phreeqc.dat, pitzer.dat for H2S(g) b40b25fd Another SIT database fce334ff use cmake for valgrind tests 90f9cb53 checking in test cases using latest revisions. degree sign in pitzer.dat d45a37e0 database UTF-8 3aa7a146 Tony database update, kinetic_rates example f385cf57 Tony's updates March 10, 2021 88afb660 Tony's changes March 10, 2021. 4396def4 add databases e4e5449a [wphast] updated date 4c209593 [phreeqc3] updated image location beaab1d6 more characters 6b8138c2 fixed degree sign 759cac1f fixed some sit.dat characters 3f258562 updated databases 8be6ec5f update to charlton master 2560903d [phreeqci] Testing subtree merges 1d71804f Merge commit 'a400365a5e06a9cd2ac0aa6e2c51fa4797c631f8' a400365a [phreeqc3] Testing subtree merges 4296b155 Merge commit '0e8069e37275f23d47e04bd6b7873ec56dfdf088' 0e8069e3 Fixed bug with more porosities than cells in TRANSPORT. Added silica sorption to databases. Revised CalPortDiff fa7cbaf5 Added .gitlab-ci.yml 6a8d5088 Added .gitlab-ci.yml cfc208b0 updated installer 164b85d3 Fixed some bugs with iso.dat inverse modeling, added test case. Still does not generate [13C](4) and [13C](-4) from SOLUTION 06e25ec8 Correction to core10.dat from Neveu git-subtree-dir: database git-subtree-split: 20e6e440f056358f9887ada878a76d8e3d4ecc64 --- .gitlab-ci.yml | 55 + Amm.dat | 56 +- CMakeLists.txt | 45 +- .../CEMDATA18.1-16-01-2019-phaseVol.dat | 1368 + OtherDatabases/CEMDATA18.dat | 1322 + OtherDatabases/CEMDATAURL.txt | 1 + OtherDatabases/Concrete_PHR.dat | 158 + OtherDatabases/Concrete_PZ.dat | 195 + OtherDatabases/IU-bl-2kb.dat | 3473 +++ ...base_phreeqc_ThermoddemV1.10_06Jun2017.dat | 12844 ++++++++++ .../PSINA_12_07_110615_DAV_s_win.dat | 2754 ++ OtherDatabases/THEREDA_2020_PHRQ.dat | 21167 ++++++++++++++++ ...ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 16160 ++++++++++++ .../Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 17148 +++++++++++++ OtherDatabases/ThermoddemV1.10_15Dec2020.dat | 12965 ++++++++++ ...ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 16160 ++++++++++++ .../ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat | 16160 ++++++++++++ ...rmochimie_PhreeqC_Davies_electron_v10a.dat | 17148 +++++++++++++ ...hermochimie_PhreeqC_Davies_oxygen_v10a.dat | 17148 +++++++++++++ ...Thermochimie_PhreeqC_eDH_electron_v10a.dat | 17148 +++++++++++++ .../Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 17148 +++++++++++++ OtherDatabases/thermochemie/sit.dat | 15364 +++++++++++ SIT/ThermoChimie7d_sit_JUNE_2011.dat | 68 +- SIT/ThermoSIT.dat | 68 +- core10.dat | 13623 +++++----- frezchem.dat | 18 +- iso.dat | 1 + phreeqc.dat | 56 +- pitzer.dat | 48 +- sit.dat | 40 +- wateq4f.dat | 6 + 31 files changed, 212937 insertions(+), 6978 deletions(-) create mode 100644 .gitlab-ci.yml create mode 100644 OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat create mode 100644 OtherDatabases/CEMDATA18.dat create mode 100644 OtherDatabases/CEMDATAURL.txt create mode 100644 OtherDatabases/Concrete_PHR.dat create mode 100644 OtherDatabases/Concrete_PZ.dat create mode 100644 OtherDatabases/IU-bl-2kb.dat create mode 100644 OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat create mode 100644 OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat create mode 100644 OtherDatabases/THEREDA_2020_PHRQ.dat create mode 100644 OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat create mode 100644 OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat create mode 100644 OtherDatabases/ThermoddemV1.10_15Dec2020.dat create mode 100644 OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat create mode 100644 OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat create mode 100644 OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat create mode 100644 OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat create mode 100644 OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat create mode 100644 OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat create mode 100644 OtherDatabases/thermochemie/sit.dat diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml new file mode 100644 index 00000000..d018b63d --- /dev/null +++ b/.gitlab-ci.yml @@ -0,0 +1,55 @@ +# +# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-database +# SRC 2020-12-02T18:39:55-07:00 +# +image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm + +stages: + - trigger + +before_script: + - eval $(ssh-agent -s) + - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add - + - mkdir -p ~/.ssh + - chmod 700 ~/.ssh + - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts + - chmod 644 ~/.ssh/known_hosts + - git config --global user.email "darth@empire.com" + - git config --global user.name "Darth Vader" + +trigger-downstream: + stage: trigger + ## + ## Only run if on the master branch and the variable GROUP is set + ## + ## change this to + ## only: + ## - master@$GROUP/subtrees/phreeqc3-database + ## and set GROUP to coupled before merge + only: + refs: + - master + variables: + - $GROUP + + ## Downstream Projects + ## triggers and ids are stored at the group level + ## iphreeqc https://code.chs.usgs.gov/coupled/iphreeqc + ## iphreeqccom https://code.chs.usgs.gov/coupled/iphreeqccom + ## phreeqcrm https://code.chs.usgs.gov/coupled/phreeqcrm + ## phreeqc3 https://code.chs.usgs.gov/coupled/phreeqc3 + ## wphast https://code.chs.usgs.gov/coupled/wphast + script: + - echo triggering iphreeqc + - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline + - echo triggering iphreeqccom + - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline + - echo triggering phreeqcrm + - curl -X POST -F token=${PHREEQCRM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQCRM_ID}/trigger/pipeline + - echo triggering phreeqc3 + - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline + - echo triggering wphast + - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline + + ## Upstream Projects + ## none diff --git a/Amm.dat b/Amm.dat index 726f2874..db9a8c37 100644 --- a/Amm.dat +++ b/Amm.dat @@ -68,6 +68,7 @@ H+ = H+ # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) e- = e- H2O = H2O +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Ca+2 = Ca+2 -gamma 5.0 0.1650 -dw 0.793e-9 97 3.4 24.6 @@ -180,7 +181,7 @@ Ntg = Ntg # N2 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 - -Vm 7.81 2.96 -0.46 # supcrt + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 @@ -241,13 +242,20 @@ HS- + H+ = H2S -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 -dw 2.1e-9 - -Vm 7.81 2.96 -0.46 # supcrt + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +2H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 H2Sg = HSg- + H+ -log_k -6.994 -delta_h 5.30 kcal - -analytical 11.17 -0.02386 -3279.0 + -analytical_expression 11.17 -0.02386 -3279.0 + -gamma 3.5 0 -dw 1.73e-9 -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 NO3- + 2 H+ + 2 e- = NO2- + H2O -log_k 28.570 -delta_h -43.760 kcal @@ -579,6 +587,7 @@ Al+3 + 4 H2O = Al(OH)4- + 4 H+ -delta_h 42.30 kcal -analytic 51.578 0.0 -11168.9 -14.865 -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ -log_k 3.5 -delta_h 2.29 kcal @@ -896,7 +905,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic -171.9065 -0.077993 2839.319 71.595 + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -908,6 +917,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -1109,6 +1119,7 @@ Sylvite -delta_h 8.5 # -analytic 3.984 0.0 -919.55 Vm 37.5 +# Gases... CO2(g) CO2 = CO2 -log_k -1.468 @@ -1124,8 +1135,6 @@ H2O(g) -P_c 217.60 -Omega 0.344 -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 - -# Gases from LLNL... O2(g) O2 = O2 -log_k -2.8983 @@ -1144,13 +1153,14 @@ N2(g) -T_c 126.2; -P_c 33.50; -Omega 0.039 H2S(g) H2S = H+ + HS- - -log_k -7.9759 - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 Amm(g) Amm = Amm @@ -1173,11 +1183,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1469,6 +1481,12 @@ SURFACE_SPECIES Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 RATES @@ -1773,7 +1791,12 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end END - +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). @@ -1804,17 +1827,16 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hckel equation: +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. -# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with # measured solubilities as a function of (P, T). - diff --git a/CMakeLists.txt b/CMakeLists.txt index d6511091..8194f035 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,22 +1,29 @@ -SET(phreeqc_DATABASE -Amm.dat -core10.dat -ColdChem.dat -frezchem.dat -iso.dat -llnl.dat -minteq.dat -minteq.v4.dat -phreeqc.dat -pitzer.dat -sit.dat -Tipping_Hurley.dat -wateq4f.dat -) +# set standard directory locations +include(GNUInstallDirs) -IF(WIN32) +set(phreeqc_DATABASE + Amm.dat + core10.dat + ColdChem.dat + frezchem.dat + iso.dat + llnl.dat + minteq.dat + minteq.v4.dat + phreeqc.dat + pitzer.dat + sit.dat + Tipping_Hurley.dat + wateq4f.dat + ) + +# for mytest tests +foreach(db ${phreeqc_DATABASE}) + configure_file(${db} ${db} COPYONLY) +endforeach() + +if (WIN32) install (FILES ${phreeqc_DATABASE} DESTINATION database) -ELSE() +else() install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database) -ENDIF() - +endif() diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat new file mode 100644 index 00000000..4bbf109d --- /dev/null +++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat @@ -0,0 +1,1368 @@ +# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers +# Published in Cement and Concrete Research, 2018, in press +# +# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format +# +# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules +# +# Temperature dependence described by three-term analytical model +# Valid range : 0 - 100°C +# +# +# Phreeqc version date: 08.05.2018 +# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY +# update 08.01.2019 - corrected INFCNA formula and reaction +# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to +# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# +# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) + +SOLUTION_MASTER_SPECIES + + +# +# elemen species alk gfw_formula element_gfw atomic number +# + + +Al AlO2- 0.0 AlO2 26.981541 # 13 +C CO3-2 0.0 CO3 12.0108 # 6 +# C(0) SCN- 0.0 SCN # +# C(-1) HCN 0.0 HCN # +C(+4) CO3-2 2.0 CO3 # +C(-4) CH4 0.0 CH4 # +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 # +Ca Ca+2 0.0 Ca 40.077999 # 20 +Cl Cl- 0.0 Cl 35.452999 # 17 +Cl(-1) Cl- 0.0 Cl # +Cl(7) ClO4- 0.0 ClO4 # +Fe FeO2- 0.0 FeO2 55.845001 # 26 +# Fe(2) FeS 0.0 FeS # +Fe(3) FeO2- 0.0 FeO2 # +H H+ 0.0 H 1.00795 # 1 +H(0) H2 0.0 H2 # +H(1) H+ -1.0 H # +K K+ 0.0 K 39.098301 # 19 +Mg Mg+2 0.0 Mg 24.305 # 12 +N NO3- 0.0 NO3 14.0067 # 7 +N(-3) NH4+ 0.0 NH4 # +N(0) N2 0.0 N2 # +# N(-1) HCN 0.0 HCN # +N(+5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.989799 # 11 +O H2O 0.0 O2 15.9994 # 8 +O(0) O2 0.0 O2 # +O(-2) H2O 0.0 H2O # +S SO4-2 0.0 S 32.067001 # 16 +S(-2) HS- 1.0 HS # +# S(0) S 0.0 S # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Si SiO2 0.0 SiO2 28.085501 # 14 +Sr Sr+2 0.0 Sr 87.620003 # 38 +E e- 0 0.0 0 # + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + + +AlO2- = AlO2- + -gamma 4 0.064 + -log_k 0.0 + +Ca+2 = Ca+2 + -gamma 4.86 0.15 + -log_k 0.0 + +Cl- = Cl- + -gamma 3.71 0.01 + -log_k 0.0 + +CO3-2 = CO3-2 + -gamma 5.4 0.064 + -log_k 0.0 + +e- = e- + -gamma 9 0.064 + -log_k 0.0 + +FeO2- = FeO2- + -gamma 4 0.064 + -log_k 0.0 + +H2O = H2O + -gamma 0.0 0 + -log_k 0.0 + +H+ = H+ + -gamma 9 0.064 + -log_k 0.0 + +K+ = K+ + -gamma 3.71 0.01 + -log_k 0.0 + +Mg+2 = Mg+2 + -gamma 5.46 0.22 + -log_k 0.0 + +Na+ = Na+ + -gamma 4.32 0.06 + -log_k 0.0 + +NO3- = NO3- + -gamma 3 0 + -log_k 0.0 + +SiO2 = SiO2 + -gamma 0.0 0 + -log_k 0.0 + +SO4-2 = SO4-2 + -gamma 5.31 -0.07 + -log_k 0.0 + +Sr+2 = Sr+2 + -gamma 5.48 0.11 + -log_k 0.0 + +# PMATCH SECONDARY MASTER SPECIES + + +H+ + FeO2- = FeO2H + -analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0 + -gamma 0.0 0 + -log_K 9.039877 + +H2O + SiO2 = SiO3-2 + 2H+ + -analytical_expression -10.000668 0 -3917.496558 0 0 0 0 + -gamma 4 0.064 + -log_K -23.139999 + +H2O + SiO2 = HSiO3- + H+ + -analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0 + -gamma 4 0.064 + -log_K -9.810017 + +Mg+2 + H2O = Mg(OH)+ + H+ + -analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0 + -gamma 4 0.064 + -log_K -11.44 + +Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+ + -analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0 + -gamma 4 0.064 + -log_K -8.31003 + +NO3- + 8e- + 9H+ = NH3 + 3H2O + -analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0 + -gamma 0.0 0 + -log_K 109.900031 + +Na+ + H2O = NaOH + H+ + -analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0 + -gamma 0.0 0 + -log_K -14.179994 + +H2O + K+ = KOH + H+ + -analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0 + -gamma 0.0 0 + -log_K -14.45995 + +H2O = OH- + H+ + -analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0 + -gamma 10.65 0.064 + -log_K -14.000072 + +CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O + -analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0 + -gamma 4 0.064 + -log_K 156.933672 + +CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O + -analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0 + -gamma 0.0 0 + -log_K 117.350397 + +CO3-2 + Sr+2 = Sr(CO3) + -analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0 + -gamma 0.0 0 + -log_K 2.805165 + +CO3-2 + Sr+2 + H+ = SrHCO3+ + -analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0 + -gamma 4 0.064 + -log_K 11.51358 + +e- + 4H+ + FeO2- = Fe+2 + 2H2O + -analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0 + -gamma 5.08 0.16 + -log_K 34.619927 + +e- + 3H+ + FeO2- = FeOH+ + H2O + -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0 + -gamma 4 0.064 + -log_K 25.119997 + +NO3- + 8e- + 10H+ = NH4+ + 3H2O + -analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0 + -gamma 2.5 0.064 + -log_K 119.136999 + +SO4-2 + 2e- + 2H+ = SO3-2 + H2O + -analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0 + -gamma 4.5 0 + -log_K -3.396962 + +SO4-2 + Mg+2 = Mg(SO4) + -analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0 + -gamma 0.0 0 + -log_K 2.36999 + +SO4-2 + K+ = KSO4- + -analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0 + -gamma 4 0.064 + -log_K 0.850029 + +SO4-2 + H+ = HSO4- + -analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0 + -gamma 4 0.064 + -log_K 1.987722 + +SO4-2 + Na+ = Na(SO4)- + -analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0 + -gamma 4 0.064 + -log_K 0.700065 + +SO4-2 + Sr+2 = Sr(SO4) + -analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0 + -gamma 0.0 0 + -log_K 2.289927 + +Sr+2 + H2O + SiO2 = SrSiO3 + 2H+ + -analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0 + -gamma 0.0 0 + -log_K -18.770009 + +Sr+2 + H2O = Sr(OH)+ + H+ + -analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0 + -gamma 4 0.064 + -log_K -13.290021 + +SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O + -analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0 + -gamma 4 0.064 + -log_K 37.687879 + +SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O + -analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0 + -gamma 0.0 0 + -log_K 36.869911 + +SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O + -analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0 + -gamma 4 0.064 + -log_K 25.639965 + +SO4-2 + 2e- + 3H+ = HSO3- + H2O + -analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0 + -gamma 4 0.064 + -log_K 3.823027 + +SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O + -analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0 + -gamma 4 0.064 + -log_K 26.067958 + +SO4-2 + 8e- + 9H+ = HS- + 4H2O + -analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0 + -gamma 3.5 0.064 + -log_K 33.690011 + +SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O + -analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0 + -gamma 4 0.064 + -log_K 26.779235 + +SO4-2 + 8e- + 10H+ = H2S + 4H2O + -analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0 + -gamma 0 0 + -log_K 40.679974 + +CO3-2 + Na+ + H+ = NaHCO3 + -analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0 + -gamma 0.0 0 + -log_K 10.078938 + +CO3-2 + Na+ = NaCO3- + -analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0 + -gamma 4 0.064 + -log_K 1.269963 + +4H+ + FeO2- = Fe+3 + 2H2O + -analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0 + -gamma 9 0 + -log_K 21.599876 + +3H+ + FeO2- = Fe(OH)+2 + H2O + -analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0 + -gamma 4 0.064 + -log_K 19.409983 + +3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O + -analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0 + -gamma 0.0 0 + -log_K 22.729861 + +AlO2- + 2H+ = AlO+ + H2O + -analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0 + -gamma 4 0.064 + -log_K 12.285123 + +AlO2- + 3H+ = Al(OH)+2 + H2O + -analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0 + -gamma 4 0.064 + -log_K 17.921907 + +AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+ + -analytical_expression -10.000641 0 -3759.481479 0 0 0 0 + -gamma 4 0.064 + -log_K -22.609995 + +AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O + -analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0 + -gamma 4 0.064 + -log_K 20.469103 + +AlO2- + 4H+ = Al+3 + 2H2O + -analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0 + -gamma 6.65 0.19 + -log_K 22.879124 + +2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O + -analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0 + -gamma 4 0.064 + -log_K 28.77922 + +2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O + -analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0 + -gamma 4 0.064 + -log_K 38.014086 + +2H2O = O2 + 4e- + 4H+ + -analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0 + -gamma 0.0 0 + -log_K -85.986052 + +2e- + 2H+ = H2 + -analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0 + -gamma 0.0 0 + -log_K -3.105969 + +2H2O + 4SiO2 = Si4O10-4 + 4H+ + -analytical_expression -0.000122 0 -10822.837161 0 0 0 0 + -gamma 4 0.064 + -log_K -36.299995 + +2H+ + FeO2- = FeO+ + H2O + -analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0 + -gamma 4 0.064 + -log_K 15.929981 + +2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O + -analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0 + -gamma 4 0.064 + -log_K 40.249753 + +FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O + -analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0 + -gamma 4 0.064 + -log_K 21.489856 + +3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O + -analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0 + -gamma 4 0.064 + -log_K 58.499629 + +2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O + -analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0 + -gamma 4 0.064 + -log_K 26.980004 + +SO4-2 + 8e- + 8H+ = S-2 + 4H2O + -analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0 + -gamma 4 0.064 + -log_K 14.690011 + +2NO3- + 10e- + 12H+ = N2 + 6H2O + -analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0 + -gamma 0.0 0 + -log_K 207.26792 + +AlO2- + H+ = AlO2H + -analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0 + -gamma 0.0 0 + -log_K 6.446694 + +Ca+2 + H2O = Ca(OH)+ + H+ + -analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0 + -gamma 4 0.064.064 + -log_K -12.780039 + +CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O + -analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0 + -gamma 0.0 0 + -log_K 38.999888 + +CO3-2 + Ca+2 + H+ = Ca(HCO3)+ + -analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0 + -gamma 4 0.064 + -log_K 11.434569 + +CO3-2 + Ca+2 = CaCO3 + -analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0 + -gamma 0.0 0 + -log_K 3.224223 + +CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O + -analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0 + -gamma 4 0.064 + -log_K 46.948848 + +CO3-2 + H+ = HCO3- + -analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0 + -gamma 5.4 0 + -log_K 10.328936 + +CO3-2 + Mg+2 + H+ = Mg(HCO3)+ + -analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0 + -gamma 4 0.064 + -log_K 11.397078 + +CO3-2 + Mg+2 = Mg(CO3) + -analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0 + -gamma 0 0 + -log_K 2.979656 + +CO3-2 + 8e- + 10H+ = CH4 + 3H2O + -analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0 + -gamma 0 0 + -log_K 38.17789 + +CO3-2 + 2H+ = CO2 + H2O + -analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0 + -gamma 0.0 0 + -log_K 16.681026 + +Ca+2 + H2O + SiO2 = CaSiO3 + 2H+ + -analytical_expression -10.000639 0 -2546.007503 0 0 0 0 + -gamma 0 0 + -log_K -18.54 + +Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+ + -analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0 + -gamma 4 0.064 + -log_K -8.609958 + +Ca+2 + SO4-2 = CaSO4 + -analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0 + -gamma 0.0 0 + -log_K 2.300088 + +Mg+2 + H2O + SiO2 = MgSiO3 + 2H+ + -analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0 + -gamma 0 0 + -log_K -17.440008 + +Cl- + 4H2O = ClO4- + 8e- + 8H+ + -analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0 + -gamma 3 0 + -log_K -187.715268 + +Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O + -analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0 + -gamma 4 0.064 + -log_K 34.759905 + +Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O + -analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0 + -gamma 4 0.064 + -log_K 23.079893 + +2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O + -analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0 + -gamma 4 0.064 + -log_K 23.729853 + + + +PHASES + + +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0 + -log_K -41.034386 + +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + -Vm 24789.71191 + -analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0 + -log_K -18.14878 + +H2(g) + H2 = 2e- + 2H+ + -Vm 24789.71191 + -analytical_expression -0.006568 0 0.285413 0.002204 0 0 0 + -log_K 0 + +H2O(g) + H2O = H2O + -Vm 24789.71191 + -analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0 + -log_K 1.489127 + +H2S(g) + H2S + 4H2O = SO4-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0 + -log_K -41.699938 + +N2(g) + N2 + 6H2O = 2NO3- + 10e- + 12H+ + -Vm 24789.71191 + -analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0 + -log_K -210.455352 + +O2(g) + O2 + 4e- + 4H+ = 2H2O + -Vm 24789.71191 + -analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0 + -log_K 83.104854 + +5CA + (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 57.3 + -analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0 + -log_K 15.88995 + +5CNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +AlOHam + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0 + -log_K -13.760077 + +AlOHmic + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0 + -log_K -14.670074 + +Amor-Sl + SiO2 = SiO2 + -Vm 29 + -analytical_expression 0 0 -809.189752 0 0 0 0 + -log_K -2.714066 + +Anh + CaSO4 = Ca+2 + SO4-2 + -Vm 45.94 + -analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0 + -log_K -4.357536 + +Arg + CaCO3 = CO3-2 + Ca+2 + -Vm 34.15 + -analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0 + -log_K -8.336133 + +Brc + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + -Vm 24.63 + -analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0 + -log_K 16.8401 + +C2AClH5 + Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O + -Vm 136.15 + -analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0 + -log_K 14.365171 + +C2AH7.5 + Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O + -Vm 179.71001 + -analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0 + -log_K 14.200141 + +C2AH65 + Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O + -Vm 137.235 + -analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0 + -log_K 29.376623 + +C2S + (CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2 + -Vm 51.79 + -analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0 + -log_K 38.567691 + +C3A + (CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O + -Vm 89.217 + -analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0 + -log_K 71.013492 + +C3AFS0.84H4.32 + (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2 + -Vm 145.51 + -analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0 + -log_K 22.280635 + +C3AH6 + Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O + -Vm 149.702 + -analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0 + -log_K 35.500282 + +C3AS0.41H5.18 + Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2 + -Vm 146.12 + -analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0 + -log_K 28.932364 + +C3AS0.84H4.32 + AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2 + -Vm 142.492 + -analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0 + -log_K 25.780644 + +C3FH6 + Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O + -Vm 155.287 + -analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0 + -log_K 29.700289 + +C3FS0.84H4.32 + (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2 + -Vm 148.523 + -analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0 + -log_K 19.980634 + +C3FS1.34H3.32 + Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2 + -Vm 148.523 + -analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0 + -log_K 16.18562 + +C3S + (CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2 + -Vm 73.18 + -analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0 + -log_K 73.405906 + +C4AClH10 + Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O + -Vm 272.3 + -analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0 + -log_K 28.730289 + +C4AF + (CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O + -Vm 130.202 + -analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0 + -log_K 50.893809 + +C4AH11 + Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O + -Vm 257.346 + -analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0 + -log_K 60.486292 + +C4AH13 + Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O + -Vm 274.47001 + -analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0 + -log_K 58.751897 + +C4AH19 + Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O + -Vm 368.69999 + -analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0 + -log_K 58.550427 + +C4AsClH12 + Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O + -Vm 288.60001 + -analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0 + -log_K 27.470295 + +C4FH13 + Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O + -Vm 285.94 + -analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0 + -log_K 53.250431 + +C12A7 + (CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O + -Vm 517.79999 + -analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0 + -log_K 166.898035 + +CA2 + CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+ + -Vm 89.04 + -analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0 + -log_K -29.744525 + +CA + CaOAl2O3 = Ca+2 + 2AlO2- + -Vm 53.66 + -analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0 + -log_K -0.026104 + +CAH10 + CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O + -Vm 193.985 + -analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0 + -log_K -7.599997 + +Cal + CaCO3 = CO3-2 + Ca+2 + -Vm 36.934 + -analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0 + -log_K -8.479966 + +Cls + SrSO4 = SO4-2 + Sr+2 + -Vm 46.25 + -analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0 + -log_K -6.631871 + +CSH3T-T2C + ((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.5584 + -analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0 + -log_K 25.270837 + +CSH3T-T5C + ((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.2605 + -analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0 + -log_K 18.137305 + +CSH3T-TobH + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 84.96 + -analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0 + -log_K 12.528815 + +CSHQ-JenD + (CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2 + -Vm 81 + -analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0 + -log_K 28.730362 + +CSHQ-JenH + (CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2 + -Vm 76 + -analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0 + -log_K 22.179305 + +CSHQ-TobD + ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2 + -Vm 48 + -analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0 + -log_K 13.655314 + +CSHQ-TobH + (CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2 + -Vm 55 + -analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0 + -log_K 8.286642 + +Dis-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.39 + -analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0 + -log_K -16.539822 + +ECSH1-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0 + -log_K 5.360034 + +ECSH1-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0 + -log_K 5.270073 + +ECSH1-SH + (SiO2H2O)1 = H2O + SiO2 + -Vm 33.8 + -analytical_expression 0 0 -775.067607 0 0 0 0 + -log_K -2.600016 + +ECSH1-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0 + -log_K 15.400027 + +ECSH1-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ECSH2-JenCa + ((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2 + -Vm 36 + -analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0 + -log_K 17.603574 + +ECSH2-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0 + -log_K 5.860381 + +ECSH2-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0 + -log_K 5.769194 + +ECSH2-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0 + -log_K 16.19925 + +ECSH2-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ettringite + ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O + -Vm 707.03003 + -analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0 + -log_K 11.100288 + +ettringite03_ss + (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 235.67699 + -analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0 + -log_K 3.699287 + +ettringite05 + Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O + -Vm 353.51501 + -analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0 + -log_K 5.549801 + +ettringite9 + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +Ettringite9_des + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +ettringite13 + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +Ettringite13_des + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +ettringite30 + Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O + -Vm 707.79999 + -analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0 + -log_K 11.701736 + +Fe-ettringite05 + Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O + -Vm 358.77998 + -analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0 + -log_K 5.999868 + +Fe-ettringite + Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O + -Vm 717.55997 + -analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0 + -log_K 12.000367 + +Fe-hemicarbonate + Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O + -Vm 273.393 + -analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0 + -log_K 39.170367 + +Fe-monosulph05 + Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O + -Vm 160.56999 + -analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0 + -log_K 12.215835 + +Fe-monosulphate + Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O + -Vm 321.13998 + -analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0 + -log_K 24.430286 + +Fe + Fe + 2H2O = FeO2- + 3e- + 4H+ + -Vm 7.092 + -analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0 + -log_K -18.589211 + +Femonocarbonate + Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O + -Vm 291.66599 + -analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0 + -log_K 21.410284 + +FeOOHmic + FeOOH = FeO2- + H+ + -Vm 34.3055 + -analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0 + -log_K -19.600073 + +Gbs + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0 + -log_K -15.123224 + +Gp + CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O + -Vm 74.69 + -analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0 + -log_K -4.580905 + +Gr + C + 3H2O = CO3-2 + 4e- + 6H+ + -Vm 5.298 + -analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0 + -log_K -32.159364 + +Gt + FeO(OH) = FeO2- + H+ + -Vm 20.82 + -analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0 + -log_K -22.599869 + +Hem + Fe2O3 + H2O = 2FeO2- + 2H+ + -Vm 30.274 + -analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0 + -log_K -42.079928 + +hemicarbonat10.5 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.264 + -analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0 + -log_K 42.602279 + +hemicarbonate + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O + -Vm 284.515 + -analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0 + -log_K 40.870354 + +hemicarbonate9 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O + -Vm 249.26001 + -analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0 + -log_K 45.601854 + +hemihydrate + CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O + -Vm 61.73 + -analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0 + -log_K -3.591424 + +hydrotalcite + Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 220.2 + -analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0 + -log_K 27.981048 + +INFCA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2 + -Vm 59.31 + -analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0 + -log_K 8.953727 + +INFCN + (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2 + -Vm 71.07 + -analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0 + -log_K 18.759957 + +INFCNA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 + 2.375H+ = 0.3125AlO2- + Ca+2 + 0.6875Na+ + 2.5H2O + 1.1875SiO2 # (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -14.774576 0 5861.456900 4.990089 0 0 0 # -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 17.23247 # 23.240018 + +Jennite + (SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2 + -Vm 78.4 + -analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0 + -log_K 29.311107 + +K2O + K2O + 2H+ = H2O + 2K+ + -Vm 40.38 + -analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0 + -log_K 84.040201 + +K2SO4 + K2SO4 = SO4-2 + 2K+ + -Vm 65.5 + -analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0 + -log_K -1.789931 + +Kln + Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2 + -Vm 99.52 + -analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0 + -log_K -38.323299 + +KSiOH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0 + -log_K 5.763688 # fixed from 20 to 25 C standard state + +Lim + CaO + 2H+ = Ca+2 + H2O + -Vm 16.764 + -analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0 + -log_K 32.576144 + +M4A-OH-LDH + Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 219.1 + -analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0 + -log_K 34.300378 + +M6A-OH-LDH + Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O + -Vm 305.44001 + -analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0 + -log_K 67.980719 + +M8A-OH-LDH + Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O + -Vm 392.36 + -analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0 + -log_K 101.660954 + +Mag + FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+ + -Vm 44.524 + -analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0 + -log_K -67.799781 + +Melanterite + FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O + -Vm 146.5 + -analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0 + -log_K -36.829266 + +Mg2AlC0.5OH + Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O + -Vm 110.64 + -analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0 + -log_K 5.905352 + +Mg2FeC0.5OH + Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O + -Vm 118.24 + -analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0 + -log_K 5.819333 + +Mg3AlC0.5OH + Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O + -Vm 114.96 + -analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0 + -log_K 22.710152 + +Mg3FeC0.5OH + Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O + -Vm 119.04 + -analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0 + -log_K 22.364849 + +Mgs + MgCO3 = CO3-2 + Mg+2 + -Vm 28.02 + -analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0 + -log_K -8.287956 + +monocarbonate05 + Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O + -Vm 130.979 + -analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0 + -log_K 12.265064 + +monocarbonate9 + Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O + -Vm 233.56001 + -analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0 + -log_K 28.529678 + +monocarbonate + Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.95801 + -analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0 + -log_K 24.530285 + +mononitrate + Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O + -Vm 296.6 + -analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0 + -log_K 27.330282 + +mononitrite + Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O + -Vm 275.1 + -analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0 + -log_K -25.773636 + +monosulphate9 + Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O + -Vm 274.59999 + -analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0 + -log_K 30.131523 + +monosulphate10_5 + Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O + -Vm 281.6 + -analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0 + -log_K 28.112004 + +monosulphate12 + Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O + -Vm 310.1 + -analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0 + -log_K 26.766183 + +monosulphate14 + Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O + -Vm 331.6 + -analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0 + -log_K 26.74029 + +monosulphate16 + Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O + -Vm 350.49999 + -analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0 + -log_K 26.825486 + +monosulphate1205 + Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O + -Vm 155 + -analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0 + -log_K 13.382785 + +Na2O + Na2O + 2H+ = 2Na+ + H2O + -Vm 25 + -analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0 + -log_K 67.426798 + +Na2SO4 + Na2SO4 = SO4-2 + 2Na+ + -Vm 53.33 + -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0 + -log_K -0.276627 + +NaSiOH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0 + -log_K 5.64873 # fixed from 20 to 25 C standard state + +Ord-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.34 + -analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0 + -log_K -17.089923 + +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + -Vm 33.06 + -analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0 + -log_K 22.799937 + +Py + FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+ + -Vm 23.94 + -analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0 + -log_K -120.499988 + +Qtz + SiO2 = SiO2 + -Vm 22.688 + -analytical_expression 0 0 -1117.053188 0 0 0 0 + -log_K -3.745943 + +Sd + FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+ + -Vm 29.378 + -analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0 + -log_K -45.510001 + +straetlingite5_5 + Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2 + -Vm 212.80001 + -analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0 + -log_K 7.084478 + +straetlingite7 + Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2 + -Vm 215.49999 + -analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0 + -log_K 4.808689 + +straetlingite + Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2 + -Vm 216.11 + -analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0 + -log_K 4.107923 + +Str + SrCO3 = CO3-2 + Sr+2 + -Vm 39.01 + -analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0 + -log_K -9.270604 + +Sulfur + S + 4H2O = SO4-2 + 6e- + 8H+ + -Vm 15.61 + -analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0 + -log_K -35.786877 + +syngenite + K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+ + -Vm 127.54 + -analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0 + -log_K -7.200017 + +T2C-CNASHss + (CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.6 + -analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0 + -log_K 25.565334 + +T5C-CNASHss + (CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.3 + -analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0 + -log_K 18.445467 + +thaumasite + (CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2 + -Vm 330 + -analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0 + -log_K -0.939919 + +Tob-I + (SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2 + -Vm 140.8 + -analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0 + -log_K 26.745369 + +Tob-II + (SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2 + -Vm 58.7 + -analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0 + -log_K 11.143844 + +TobH-CNASHss + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 85 + -analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0 + -log_K 12.797208 + +tricarboalu03 + (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 216.8 + -analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0 + -log_K 3.167231 + +Tro + FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+ + -Vm 18.2 + -analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0 + -log_K -73.61999 + +zeoliteP_Ca + Ca(Al2Si2)O8(H2O)4.5 = 2AlO2- + Ca+2 + 2SiO2 + 4.5H2O + -Vm 152.85 + -analytical_expression 132.861 0 -5357.72 -54.635048311 0 0 0 + -log_k -20.3 + +chabazite + Ca(Al2Si4)O12(H2O)6 = 2AlO2- + Ca+2 + 4SiO2 + 6H2O + -Vm 251.16 + -analytical_expression 34.7164 0 -7737.68 -13.968471285 0 0 0 + -log_K -25.8 + +M075SH + Mg1.5Si2O5.5(H2O)2.5 = 1.5Mg+2 + 2SiO2 + 3OH- + H2O + -Vm 94.885 + -analytical_expression 189.002 0 -12089.2 -71.567338050 0 0 0 + -log_K -28.8 + +M15SH + Mg1.5SiO3.5(H2O)2.5 = 1.5Mg+2 + 1SiO2 + 3OH- + H2O + -Vm 74.32 + -analytical_expression 181.544 0 -10396.4 -68.757032944 0 0 0 + -log_K -23.57 + +zeoliteX + Na2(Al2Si2.5)O9(H2O)6.2 = 2AlO2- + 2Na+ + 2.5SiO2 + 6.2H2O + -Vm 213.6 + -analytical_expression 11.7196 0 -6871.84 -3.5447606731 0 0 0 + -log_K -20.1 + +natrolite + Na2(Al2Si3)O10(H2O)2 = 2AlO2- + 2Na+ + 3SiO2 + 2H2O + -Vm 169.2 + -analytical_expression 31.8586 0 -9899.44 -11.661534306 0 0 0 + -log_K -30.2 + +zeoliteY + Na2(Al2Si4)O12(H2O)8 = 2AlO2- + 2Na+ + 4SiO2 + 8H2O + -Vm 282.93 + -analytical_expression -4.67273 0 -7863.67 2.4440328952 0 0 0 + -log_K -25 diff --git a/OtherDatabases/CEMDATA18.dat b/OtherDatabases/CEMDATA18.dat new file mode 100644 index 00000000..80be5ba5 --- /dev/null +++ b/OtherDatabases/CEMDATA18.dat @@ -0,0 +1,1322 @@ +# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers +# Published in Cement and Concrete Research, 2018, in press +# +# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format +# +# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules +# +# Temperature dependence described by three-term analytical model +# Valid range : 0 - 100°C +# +# +# Phreeqc version date: 08.05.2018 +# +# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) + +SOLUTION_MASTER_SPECIES + + +# +# elemen species alk gfw_formula element_gfw atomic number +# + + +Al AlO2- 0.0 AlO2 26.981541 # 13 +C CO3-2 0.0 CO3 12.0108 # 6 +# C(0) SCN- 0.0 SCN # +# C(-1) HCN 0.0 HCN # +C(+4) CO3-2 2.0 CO3 # +C(-4) CH4 0.0 CH4 # +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 # +Ca Ca+2 0.0 Ca 40.077999 # 20 +Cl Cl- 0.0 Cl 35.452999 # 17 +Cl(-1) Cl- 0.0 Cl # +Cl(7) ClO4- 0.0 ClO4 # +Fe FeO2- 0.0 FeO2 55.845001 # 26 +# Fe(2) FeS 0.0 FeS # +Fe(3) FeO2- 0.0 FeO2 # +H H+ 0.0 H 1.00795 # 1 +H(0) H2 0.0 H2 # +H(1) H+ -1.0 H # +K K+ 0.0 K 39.098301 # 19 +Mg Mg+2 0.0 Mg 24.305 # 12 +N NO3- 0.0 NO3 14.0067 # 7 +N(-3) NH4+ 0.0 NH4 # +N(0) N2 0.0 N2 # +# N(-1) HCN 0.0 HCN # +N(+5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.989799 # 11 +O H2O 0.0 O 15.9994 # 8 +O(0) O2 0.0 O2 # +O(-2) H2O 0.0 H2O # +S SO4-2 0.0 S 32.067001 # 16 +S(-2) HS- 1.0 HS # +# S(0) S 0.0 S # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Si SiO2 0.0 SiO2 28.085501 # 14 +Sr Sr+2 0.0 Sr 87.620003 # 38 +E e- 0 0.0 0 # + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + + +AlO2- = AlO2- + -gamma 4 0.064 + -log_k 0.0 + +Ca+2 = Ca+2 + -gamma 4.86 0.15 + -log_k 0.0 + +Cl- = Cl- + -gamma 3.71 0.01 + -log_k 0.0 + +CO3-2 = CO3-2 + -gamma 5.4 0.064 + -log_k 0.0 + +e- = e- + -gamma 9 0.064 + -log_k 0.0 + +FeO2- = FeO2- + -gamma 4 0.064 + -log_k 0.0 + +H2O = H2O + -gamma 0.0 0 + -log_k 0.0 + +H+ = H+ + -gamma 9 0.064 + -log_k 0.0 + +K+ = K+ + -gamma 3.71 0.01 + -log_k 0.0 + +Mg+2 = Mg+2 + -gamma 5.46 0.22 + -log_k 0.0 + +Na+ = Na+ + -gamma 4.32 0.06 + -log_k 0.0 + +NO3- = NO3- + -gamma 3 0 + -log_k 0.0 + +SiO2 = SiO2 + -gamma 0.0 0 + -log_k 0.0 + +SO4-2 = SO4-2 + -gamma 5.31 -0.07 + -log_k 0.0 + +Sr+2 = Sr+2 + -gamma 5.48 0.11 + -log_k 0.0 + +# PMATCH SECONDARY MASTER SPECIES + + +H+ + FeO2- = FeO2H + -analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0 + -gamma 0.0 0 + -log_K 9.039877 + +H2O + SiO2 = SiO3-2 + 2H+ + -analytical_expression -10.000668 0 -3917.496558 0 0 0 0 + -gamma 4 0.064 + -log_K -23.139999 + +H2O + SiO2 = HSiO3- + H+ + -analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0 + -gamma 4 0.064 + -log_K -9.810017 + +Mg+2 + H2O = Mg(OH)+ + H+ + -analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0 + -gamma 4 0.064 + -log_K -11.44 + +Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+ + -analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0 + -gamma 4 0.064 + -log_K -8.31003 + +NO3- + 8e- + 9H+ = NH3 + 3H2O + -analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0 + -gamma 0.0 0 + -log_K 109.900031 + +Na+ + H2O = NaOH + H+ + -analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0 + -gamma 0.0 0 + -log_K -14.179994 + +H2O + K+ = KOH + H+ + -analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0 + -gamma 0.0 0 + -log_K -14.45995 + +H2O = OH- + H+ + -analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0 + -gamma 10.65 0.064 + -log_K -14.000072 + +CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O + -analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0 + -gamma 4 0.064 + -log_K 156.933672 + +CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O + -analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0 + -gamma 0.0 0 + -log_K 117.350397 + +CO3-2 + Sr+2 = Sr(CO3) + -analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0 + -gamma 0.0 0 + -log_K 2.805165 + +CO3-2 + Sr+2 + H+ = SrHCO3+ + -analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0 + -gamma 4 0.064 + -log_K 11.51358 + +e- + 4H+ + FeO2- = Fe+2 + 2H2O + -analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0 + -gamma 5.08 0.16 + -log_K 34.619927 + +e- + 3H+ + FeO2- = FeOH+ + H2O + -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0 + -gamma 4 0.064 + -log_K 25.119997 + +NO3- + 8e- + 10H+ = NH4+ + 3H2O + -analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0 + -gamma 2.5 0.064 + -log_K 119.136999 + +SO4-2 + 2e- + 2H+ = SO3-2 + H2O + -analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0 + -gamma 4.5 0 + -log_K -3.396962 + +SO4-2 + Mg+2 = Mg(SO4) + -analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0 + -gamma 0.0 0 + -log_K 2.36999 + +SO4-2 + K+ = KSO4- + -analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0 + -gamma 4 0.064 + -log_K 0.850029 + +SO4-2 + H+ = HSO4- + -analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0 + -gamma 4 0.064 + -log_K 1.987722 + +SO4-2 + Na+ = Na(SO4)- + -analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0 + -gamma 4 0.064 + -log_K 0.700065 + +SO4-2 + Sr+2 = Sr(SO4) + -analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0 + -gamma 0.0 0 + -log_K 2.289927 + +Sr+2 + H2O + SiO2 = SrSiO3 + 2H+ + -analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0 + -gamma 0.0 0 + -log_K -18.770009 + +Sr+2 + H2O = Sr(OH)+ + H+ + -analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0 + -gamma 4 0.064 + -log_K -13.290021 + +SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O + -analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0 + -gamma 4 0.064 + -log_K 37.687879 + +SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O + -analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0 + -gamma 0.0 0 + -log_K 36.869911 + +SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O + -analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0 + -gamma 4 0.064 + -log_K 25.639965 + +SO4-2 + 2e- + 3H+ = HSO3- + H2O + -analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0 + -gamma 4 0.064 + -log_K 3.823027 + +SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O + -analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0 + -gamma 4 0.064 + -log_K 26.067958 + +SO4-2 + 8e- + 9H+ = HS- + 4H2O + -analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0 + -gamma 3.5 0.064 + -log_K 33.690011 + +SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O + -analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0 + -gamma 4 0.064 + -log_K 26.779235 + +SO4-2 + 8e- + 10H+ = H2S + 4H2O + -analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0 + -gamma 0 0 + -log_K 40.679974 + +CO3-2 + Na+ + H+ = NaHCO3 + -analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0 + -gamma 0.0 0 + -log_K 10.078938 + +CO3-2 + Na+ = NaCO3- + -analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0 + -gamma 4 0.064 + -log_K 1.269963 + +4H+ + FeO2- = Fe+3 + 2H2O + -analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0 + -gamma 9 0 + -log_K 21.599876 + +3H+ + FeO2- = Fe(OH)+2 + H2O + -analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0 + -gamma 4 0.064 + -log_K 19.409983 + +3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O + -analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0 + -gamma 0.0 0 + -log_K 22.729861 + +AlO2- + 2H+ = AlO+ + H2O + -analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0 + -gamma 4 0.064 + -log_K 12.285123 + +AlO2- + 3H+ = Al(OH)+2 + H2O + -analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0 + -gamma 4 0.064 + -log_K 17.921907 + +AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+ + -analytical_expression -10.000641 0 -3759.481479 0 0 0 0 + -gamma 4 0.064 + -log_K -22.609995 + +AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O + -analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0 + -gamma 4 0.064 + -log_K 20.469103 + +AlO2- + 4H+ = Al+3 + 2H2O + -analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0 + -gamma 6.65 0.19 + -log_K 22.879124 + +2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O + -analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0 + -gamma 4 0.064 + -log_K 28.77922 + +2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O + -analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0 + -gamma 4 0.064 + -log_K 38.014086 + +2H2O = O2 + 4e- + 4H+ + -analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0 + -gamma 0.0 0 + -log_K -85.986052 + +2e- + 2H+ = H2 + -analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0 + -gamma 0.0 0 + -log_K -3.105969 + +2H2O + 4SiO2 = Si4O10-4 + 4H+ + -analytical_expression -0.000122 0 -10822.837161 0 0 0 0 + -gamma 4 0.064 + -log_K -36.299995 + +2H+ + FeO2- = FeO+ + H2O + -analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0 + -gamma 4 0.064 + -log_K 15.929981 + +2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O + -analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0 + -gamma 4 0.064 + -log_K 40.249753 + +FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O + -analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0 + -gamma 4 0.064 + -log_K 21.489856 + +3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O + -analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0 + -gamma 4 0.064 + -log_K 58.499629 + +2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O + -analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0 + -gamma 4 0.064 + -log_K 26.980004 + +SO4-2 + 8e- + 8H+ = S-2 + 4H2O + -analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0 + -gamma 4 0.064 + -log_K 14.690011 + +2NO3- + 10e- + 12H+ = N2 + 6H2O + -analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0 + -gamma 0.0 0 + -log_K 207.26792 + +AlO2- + H+ = AlO2H + -analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0 + -gamma 0.0 0 + -log_K 6.446694 + +Ca+2 + H2O = Ca(OH)+ + H+ + -analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0 + -gamma 4 0.064.064 + -log_K -12.780039 + +CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O + -analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0 + -gamma 0.0 0 + -log_K 38.999888 + +CO3-2 + Ca+2 + H+ = Ca(HCO3)+ + -analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0 + -gamma 4 0.064 + -log_K 11.434569 + +CO3-2 + Ca+2 = CaCO3 + -analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0 + -gamma 0.0 0 + -log_K 3.224223 + +CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O + -analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0 + -gamma 4 0.064 + -log_K 46.948848 + +CO3-2 + H+ = HCO3- + -analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0 + -gamma 5.4 0 + -log_K 10.328936 + +CO3-2 + Mg+2 + H+ = Mg(HCO3)+ + -analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0 + -gamma 4 0.064 + -log_K 11.397078 + +CO3-2 + Mg+2 = Mg(CO3) + -analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0 + -gamma 0 0 + -log_K 2.979656 + +CO3-2 + 8e- + 10H+ = CH4 + 3H2O + -analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0 + -gamma 0 0 + -log_K 38.17789 + +CO3-2 + 2H+ = CO2 + H2O + -analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0 + -gamma 0.0 0 + -log_K 16.681026 + +Ca+2 + H2O + SiO2 = CaSiO3 + 2H+ + -analytical_expression -10.000639 0 -2546.007503 0 0 0 0 + -gamma 0 0 + -log_K -18.54 + +Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+ + -analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0 + -gamma 4 0.064 + -log_K -8.609958 + +Ca+2 + SO4-2 = CaSO4 + -analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0 + -gamma 0.0 0 + -log_K 2.300088 + +Mg+2 + H2O + SiO2 = MgSiO3 + 2H+ + -analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0 + -gamma 0 0 + -log_K -17.440008 + +Cl- + 4H2O = ClO4- + 8e- + 8H+ + -analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0 + -gamma 3 0 + -log_K -187.715268 + +Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O + -analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0 + -gamma 4 0.064 + -log_K 34.759905 + +Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O + -analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0 + -gamma 4 0.064 + -log_K 23.079893 + +2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O + -analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0 + -gamma 4 0.064 + -log_K 23.729853 + + + +PHASES + + +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0 + -log_K -41.034386 + +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + -Vm 24789.71191 + -analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0 + -log_K -18.14878 + +H2(g) + H2 = 2e- + 2H+ + -Vm 24789.71191 + -analytical_expression -0.006568 0 0.285413 0.002204 0 0 0 + -log_K 0 + +H2O(g) + H2O = H2O + -Vm 24789.71191 + -analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0 + -log_K 1.489127 + +H2S(g) + H2S + 4H2O = SO4-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0 + -log_K -41.699938 + +N2(g) + N2 + 6H2O = 2NO3- + 10e- + 12H+ + -Vm 24789.71191 + -analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0 + -log_K -210.455352 + +O2(g) + O2 + 4e- + 4H+ = 2H2O + -Vm 24789.71191 + -analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0 + -log_K 83.104854 + +5CA + (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 57.3 + -analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0 + -log_K 15.88995 + +5CNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +AlOHam + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0 + -log_K -13.760077 + +AlOHmic + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0 + -log_K -14.670074 + +Amor-Sl + SiO2 = SiO2 + -Vm 29 + -analytical_expression 0 0 -809.189752 0 0 0 0 + -log_K -2.714066 + +Anh + CaSO4 = Ca+2 + SO4-2 + -Vm 45.94 + -analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0 + -log_K -4.357536 + +Arg + CaCO3 = CO3-2 + Ca+2 + -Vm 34.15 + -analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0 + -log_K -8.336133 + +Brc + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + -Vm 24.63 + -analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0 + -log_K 16.8401 + +C2AClH5 + Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O + -Vm 136.15 + -analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0 + -log_K 14.365171 + +C2AH7.5 + Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O + -Vm 179.71001 + -analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0 + -log_K 14.200141 + +C2AH65 + Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O + -Vm 137.235 + -analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0 + -log_K 29.376623 + +C2S + (CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2 + -Vm 51.79 + -analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0 + -log_K 38.567691 + +C3A + (CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O + -Vm 89.217 + -analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0 + -log_K 71.013492 + +C3AFS0.84H4.32 + (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2 + -Vm 145.51 + -analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0 + -log_K 22.280635 + +C3AH6 + Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O + -Vm 149.702 + -analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0 + -log_K 35.500282 + +C3AS0.41H5.18 + Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2 + -Vm 146.12 + -analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0 + -log_K 28.932364 + +C3AS0.84H4.32 + AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2 + -Vm 142.492 + -analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0 + -log_K 25.780644 + +C3FH6 + Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O + -Vm 155.287 + -analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0 + -log_K 29.700289 + +C3FS0.84H4.32 + (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2 + -Vm 148.523 + -analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0 + -log_K 19.980634 + +C3FS1.34H3.32 + Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2 + -Vm 148.523 + -analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0 + -log_K 16.18562 + +C3S + (CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2 + -Vm 73.18 + -analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0 + -log_K 73.405906 + +C4AClH10 + Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O + -Vm 272.3 + -analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0 + -log_K 28.730289 + +C4AF + (CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O + -Vm 130.202 + -analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0 + -log_K 50.893809 + +C4AH11 + Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O + -Vm 257.346 + -analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0 + -log_K 60.486292 + +C4AH13 + Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O + -Vm 274.47001 + -analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0 + -log_K 58.751897 + +C4AH19 + Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O + -Vm 368.69999 + -analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0 + -log_K 58.550427 + +C4AsClH12 + Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O + -Vm 288.60001 + -analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0 + -log_K 27.470295 + +C4FH13 + Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O + -Vm 285.94 + -analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0 + -log_K 53.250431 + +C12A7 + (CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O + -Vm 517.79999 + -analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0 + -log_K 166.898035 + +CA2 + CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+ + -Vm 89.04 + -analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0 + -log_K -29.744525 + +CA + CaOAl2O3 = Ca+2 + 2AlO2- + -Vm 53.66 + -analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0 + -log_K -0.026104 + +CAH10 + CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O + -Vm 193.985 + -analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0 + -log_K -7.599997 + +Cal + CaCO3 = CO3-2 + Ca+2 + -Vm 36.934 + -analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0 + -log_K -8.479966 + +Cls + SrSO4 = SO4-2 + Sr+2 + -Vm 46.25 + -analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0 + -log_K -6.631871 + +CSH3T-T2C + ((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.5584 + -analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0 + -log_K 25.270837 + +CSH3T-T5C + ((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.2605 + -analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0 + -log_K 18.137305 + +CSH3T-TobH + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 84.96 + -analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0 + -log_K 12.528815 + +CSHQ-JenD + (CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2 + -Vm 81 + -analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0 + -log_K 28.730362 + +CSHQ-JenH + (CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2 + -Vm 76 + -analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0 + -log_K 22.179305 + +CSHQ-TobD + ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2 + -Vm 48 + -analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0 + -log_K 13.655314 + +CSHQ-TobH + (CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2 + -Vm 55 + -analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0 + -log_K 8.286642 + +Dis-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.39 + -analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0 + -log_K -16.539822 + +ECSH1-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0 + -log_K 5.360034 + +ECSH1-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0 + -log_K 5.270073 + +ECSH1-SH + (SiO2H2O)1 = H2O + SiO2 + -Vm 33.8 + -analytical_expression 0 0 -775.067607 0 0 0 0 + -log_K -2.600016 + +ECSH1-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0 + -log_K 15.400027 + +ECSH1-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ECSH2-JenCa + ((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2 + -Vm 36 + -analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0 + -log_K 17.603574 + +ECSH2-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0 + -log_K 5.860381 + +ECSH2-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0 + -log_K 5.769194 + +ECSH2-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0 + -log_K 16.19925 + +ECSH2-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ettringite + ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O + -Vm 707.03003 + -analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0 + -log_K 11.100288 + +ettringite03_ss + (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 235.67699 + -analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0 + -log_K 3.699287 + +ettringite05 + Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O + -Vm 353.51501 + -analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0 + -log_K 5.549801 + +ettringite9 + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +Ettringite9_des + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +ettringite13 + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +Ettringite13_des + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +ettringite30 + Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O + -Vm 707.79999 + -analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0 + -log_K 11.701736 + +Fe-ettringite05 + Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O + -Vm 358.77998 + -analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0 + -log_K 5.999868 + +Fe-ettringite + Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O + -Vm 717.55997 + -analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0 + -log_K 12.000367 + +Fe-hemicarbonate + Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O + -Vm 273.393 + -analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0 + -log_K 39.170367 + +Fe-monosulph05 + Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O + -Vm 160.56999 + -analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0 + -log_K 12.215835 + +Fe-monosulphate + Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O + -Vm 321.13998 + -analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0 + -log_K 24.430286 + +Fe + Fe + 2H2O = FeO2- + 3e- + 4H+ + -Vm 7.092 + -analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0 + -log_K -18.589211 + +Femonocarbonate + Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O + -Vm 291.66599 + -analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0 + -log_K 21.410284 + +FeOOHmic + FeOOH = FeO2- + H+ + -Vm 34.3055 + -analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0 + -log_K -19.600073 + +Gbs + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0 + -log_K -15.123224 + +Gp + CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O + -Vm 74.69 + -analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0 + -log_K -4.580905 + +Gr + C + 3H2O = CO3-2 + 4e- + 6H+ + -Vm 5.298 + -analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0 + -log_K -32.159364 + +Gt + FeO(OH) = FeO2- + H+ + -Vm 20.82 + -analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0 + -log_K -22.599869 + +Hem + Fe2O3 + H2O = 2FeO2- + 2H+ + -Vm 30.274 + -analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0 + -log_K -42.079928 + +hemicarbonat10.5 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.264 + -analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0 + -log_K 42.602279 + +hemicarbonate + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O + -Vm 284.515 + -analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0 + -log_K 40.870354 + +hemicarbonate9 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O + -Vm 249.26001 + -analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0 + -log_K 45.601854 + +hemihydrate + CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O + -Vm 61.73 + -analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0 + -log_K -3.591424 + +hydrotalcite + Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 220.2 + -analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0 + -log_K 27.981048 + +INFCA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2 + -Vm 59.31 + -analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0 + -log_K 8.953727 + +INFCN + (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2 + -Vm 71.07 + -analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0 + -log_K 18.759957 + +INFCNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +Jennite + (SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2 + -Vm 78.4 + -analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0 + -log_K 29.311107 + +K2O + K2O + 2H+ = H2O + 2K+ + -Vm 40.38 + -analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0 + -log_K 84.040201 + +K2SO4 + K2SO4 = SO4-2 + 2K+ + -Vm 65.5 + -analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0 + -log_K -1.789931 + +Kln + Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2 + -Vm 99.52 + -analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0 + -log_K -38.323299 + +KSiOH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0 + -log_K 5.763688 # fixed from 20 to 25 C standard state + +Lim + CaO + 2H+ = Ca+2 + H2O + -Vm 16.764 + -analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0 + -log_K 32.576144 + +M4A-OH-LDH + Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 219.1 + -analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0 + -log_K 34.300378 + +M6A-OH-LDH + Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O + -Vm 305.44001 + -analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0 + -log_K 67.980719 + +M8A-OH-LDH + Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O + -Vm 392.36 + -analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0 + -log_K 101.660954 + +Mag + FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+ + -Vm 44.524 + -analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0 + -log_K -67.799781 + +Melanterite + FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O + -Vm 146.5 + -analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0 + -log_K -36.829266 + +Mg2AlC0.5OH + Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O + -Vm 110.64 + -analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0 + -log_K 5.905352 + +Mg2FeC0.5OH + Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O + -Vm 118.24 + -analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0 + -log_K 5.819333 + +Mg3AlC0.5OH + Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O + -Vm 114.96 + -analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0 + -log_K 22.710152 + +Mg3FeC0.5OH + Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O + -Vm 119.04 + -analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0 + -log_K 22.364849 + +Mgs + MgCO3 = CO3-2 + Mg+2 + -Vm 28.02 + -analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0 + -log_K -8.287956 + +monocarbonate05 + Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O + -Vm 130.979 + -analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0 + -log_K 12.265064 + +monocarbonate9 + Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O + -Vm 233.56001 + -analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0 + -log_K 28.529678 + +monocarbonate + Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.95801 + -analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0 + -log_K 24.530285 + +mononitrate + Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O + -Vm 296.6 + -analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0 + -log_K 27.330282 + +mononitrite + Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O + -Vm 275.1 + -analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0 + -log_K -25.773636 + +monosulphate9 + Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O + -Vm 274.59999 + -analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0 + -log_K 30.131523 + +monosulphate10_5 + Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O + -Vm 281.6 + -analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0 + -log_K 28.112004 + +monosulphate12 + Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O + -Vm 310.1 + -analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0 + -log_K 26.766183 + +monosulphate14 + Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O + -Vm 331.6 + -analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0 + -log_K 26.74029 + +monosulphate16 + Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O + -Vm 350.49999 + -analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0 + -log_K 26.825486 + +monosulphate1205 + Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O + -Vm 155 + -analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0 + -log_K 13.382785 + +Na2O + Na2O + 2H+ = 2Na+ + H2O + -Vm 25 + -analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0 + -log_K 67.426798 + +Na2SO4 + Na2SO4 = SO4-2 + 2Na+ + -Vm 53.33 + -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0 + -log_K -0.276627 + +NaSiOH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0 + -log_K 5.64873 # fixed from 20 to 25 C standard state + +Ord-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.34 + -analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0 + -log_K -17.089923 + +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + -Vm 33.06 + -analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0 + -log_K 22.799937 + +Py + FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+ + -Vm 23.94 + -analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0 + -log_K -120.499988 + +Qtz + SiO2 = SiO2 + -Vm 22.688 + -analytical_expression 0 0 -1117.053188 0 0 0 0 + -log_K -3.745943 + +Sd + FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+ + -Vm 29.378 + -analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0 + -log_K -45.510001 + +straetlingite5_5 + Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2 + -Vm 212.80001 + -analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0 + -log_K 7.084478 + +straetlingite7 + Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2 + -Vm 215.49999 + -analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0 + -log_K 4.808689 + +straetlingite + Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2 + -Vm 216.11 + -analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0 + -log_K 4.107923 + +Str + SrCO3 = CO3-2 + Sr+2 + -Vm 39.01 + -analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0 + -log_K -9.270604 + +Sulfur + S + 4H2O = SO4-2 + 6e- + 8H+ + -Vm 15.61 + -analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0 + -log_K -35.786877 + +syngenite + K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+ + -Vm 127.54 + -analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0 + -log_K -7.200017 + +T2C-CNASHss + (CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.6 + -analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0 + -log_K 25.565334 + +T5C-CNASHss + (CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.3 + -analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0 + -log_K 18.445467 + +thaumasite + (CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2 + -Vm 330 + -analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0 + -log_K -0.939919 + +Tob-I + (SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2 + -Vm 140.8 + -analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0 + -log_K 26.745369 + +Tob-II + (SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2 + -Vm 58.7 + -analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0 + -log_K 11.143844 + +TobH-CNASHss + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 85 + -analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0 + -log_K 12.797208 + +tricarboalu03 + (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 216.8 + -analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0 + -log_K 3.167231 + +Tro + FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+ + -Vm 18.2 + -analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0 + -log_K -73.61999 diff --git a/OtherDatabases/CEMDATAURL.txt b/OtherDatabases/CEMDATAURL.txt new file mode 100644 index 00000000..b05c5e62 --- /dev/null +++ b/OtherDatabases/CEMDATAURL.txt @@ -0,0 +1 @@ +https://www.empa.ch/web/s308/thermodynamic-data \ No newline at end of file diff --git a/OtherDatabases/Concrete_PHR.dat b/OtherDatabases/Concrete_PHR.dat new file mode 100644 index 00000000..df26e647 --- /dev/null +++ b/OtherDatabases/Concrete_PHR.dat @@ -0,0 +1,158 @@ +# Concrete minerals +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_phr.dat + +PRINT; -reset false + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +SO4-AFem # Lothenbach 2019 + Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -31.57; -Vm 321 +CO3-AFem # Lothenbach 2019 + Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + -log_k -34.59; -Vm 292 +CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 ºC + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 °C + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Fe # Lothenbach 2019 + (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH- + -log_k -26.3; -Vm 155 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 °C + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270. +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/OtherDatabases/Concrete_PZ.dat b/OtherDatabases/Concrete_PZ.dat new file mode 100644 index 00000000..0d2fe960 --- /dev/null +++ b/OtherDatabases/Concrete_PZ.dat @@ -0,0 +1,195 @@ +# Concrete minerals for use with +# DATABASE c:\phreeqc\database\pitzer.dat +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_pz.dat + +PRINT; -reset false + +SOLUTION_MASTER_SPECIES +Al Al(OH)4- 0 Al 26.9815 +H(0) H2 0 H +O(0) O2 0 O +SOLUTION_SPECIES +Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959 +2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9 +2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9 + +PITZER # Using data from Weskolowski, 1992, GCA +#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski. +-B0 + Al(OH)4- K+ -0.0669 0 0 8.24e-3 + Al(OH)4- Na+ -0.0289 0 0 1.18e-3 +-B1 + Al(OH)4- K+ 0.668 0 0 -1.93e-2 + Al(OH)4- Na+ 0.461 0 0 -2.33e-3 +-C0 + Al(OH)4- K+ 0.0499 0 0 -3.63e-3 + Al(OH)4- Na+ 0.0073 0 0 -1.56e-4 +-THETA + Al(OH)4- Cl- -0.0233 0 0 -8.11e-4 + Al(OH)4- OH- 0.0718 0 0 -7.29e-4 + # Al(OH)4- SO4-2 -0.012 +-PSI + Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4 + Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4 + Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4 + Al(OH)4- OH- K+ 0 0 0 0 + Al(OH)4- K+ Na+ 0 0 0 0 +END + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +O2(g) + O2 = O2; -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +H2(g) + H2 = H2; -log_k -3.1050 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +# No Fe(OH)4- in Pitzer... +# SO4-AFem # Lothenbach 2019 + # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + # -log_k -31.57; -Vm 321 +# CO3-AFem # Lothenbach 2019 + # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + # -log_k -34.59; -Vm 292 +# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + # -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 ºC + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270 +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/OtherDatabases/IU-bl-2kb.dat b/OtherDatabases/IU-bl-2kb.dat new file mode 100644 index 00000000..162aaf58 --- /dev/null +++ b/OtherDatabases/IU-bl-2kb.dat @@ -0,0 +1,3473 @@ +# Developed by Guanru Zhang, Peng Lu, Yilun Zhang, Kevin Tu, and Chen Zhu +# All inquiries should be directed to supcrt@indiana.edu +# On 4/1/2019 +# Citation: Zhang GR, Lu P, Zhang YL, Tu K, Zhu C (in review) SUPPHREEQC: A program +# to generate customized PHREEQC thermodynamic databases from SUPCRTBL and +# to extend calculations to elevated pressures and temperatures. Computers & +# Geosciences +# Visit https://hydrogeochem.earth.indiana.edu for updates + + +# LLNL.DAT framework (LogKs are under varied T and constant P in one-phase region). +# Temperature(oC): 180 - 940 +# Constant pressure(bar): 2000 +# It's users' responsibility to mind the valid upper limits of temperature and pressure for all data used. + + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 180.0000 256.0000 332.0000 408.0000 + 484.0000 560.0000 636.0000 712.0000 + 788.0000 864.0000 940.0000 +-dh_a + 0.6412 0.7592 0.9040 1.0852 + 1.3194 1.6157 1.9645 2.3247 + 2.6527 2.8984 3.0495 +-dh_b + 0.3526 0.3655 0.3780 0.3901 + 0.4023 0.4140 0.4238 0.4301 + 0.4320 0.4294 0.4234 +-bdot + 0.0792 0.0636 0.0438 0.0165 + -0.0200 -0.0564 -0.0996 -0.1506 + -0.2069 -0.2685 -0.3312 +-co2_coefs # range: 0-400 oC, 0-500 bar + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + + +SOLUTION_MASTER_SPECIES +Acetate HAcetate 0.0 Acetate 59. +Ag Ag+ 0.0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0.0 Al 26.9815 +Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 +As H2AsO4- 0.0 As 74.9216 +As(+3) H2AsO3- 0.0 As +As(+5) H2AsO4- 0.0 As +Au Au+ 0.0 Au 196.9665 +Au(+1) Au+ 0.0 Au +Au(+3) Au+3 0.0 Au +B B(OH)3 0.0 B 10.811 +Ba Ba+2 0.0 Ba 137.3270 +Be Be+2 0.0 Be 9.0122 +Bi Bi+3 0.0 Bi 208.9804 +Br Br- 0.0 Br 79.904 +Br(-0.3) Br3- 0 Br +Br(-1) Br- 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C HCO3- 1.0 HCO3 12.0110 +C(-4) CH4 0.0 CH4 +C(+2) CO 0 C +C(+4) HCO3- 1.0 HCO3 +Ca Ca+2 0.0 Ca 40.078 +Cd Cd+2 0.0 Cd 112.411 +Ce Ce+3 0.0 Ce 140.115 +Ce(+2) Ce+2 0.0 Ce +Ce(+3) Ce+3 0.0 Ce +Ce(+4) Ce+4 0.0 Ce +Cl Cl- 0.0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0.0 Co 58.9332 +Co(+2) Co+2 0.0 Co +Co(+3) Co+3 0.0 Co +Cr CrO4-2 0.0 CrO4-2 51.9961 +Cr(+2) Cr+2 0.0 Cr +Cr(+3) Cr+3 0.0 Cr +Cr(+6) CrO4-2 0.0 Cr +Cs Cs+ 0.0 Cs 132.9054 +Cu Cu+2 0.0 Cu 63.546 +Cu(+1) Cu+ 0.0 Cu +Cu(+2) Cu+2 0.0 Cu +Dy Dy+3 0.0 Dy 162.50 +Dy(+2) Dy+2 0.0 Dy +Dy(+3) Dy+3 0.0 Dy +Dy(+4) Dy+4 0.0 Dy +E e- 0.0 0.0 0.0 +Er Er+3 0.0 Er 167.26 +Er(+2) Er+2 0.0 Er +Er(+3) Er+3 0.0 Er +Er(+4) Er+4 0.0 Er +Eu Eu+3 0.0 Eu 151.965 +Eu(+2) Eu+2 0.0 Eu +Eu(+3) Eu+3 0.0 Eu +Eu(+4) Eu+4 0.0 Eu +F F- 0.0 F 18.9984 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Fr Fr+ 0.0 Fr 223.0197 +Ga Ga+3 0.0 Ga 69.723 +Gd Gd+3 0.0 Gd 157.25 +Gd(+2) Gd+2 0.0 Gd +Gd(+3) Gd+3 0.0 Gd +Gd(+4) Gd+4 0.0 Gd +H H+ -1. H 1.0079 +H(0) H2 0.0 H +H(+1) H+ -1. 0.0 +He He 0.0 He 4.0026 +Hf Hf+4 0.0 Hf 178.49 +Hg Hg+2 0.0 Hg 200.59 +Hg(+1) Hg2+2 0.0 Hg +Hg(+2) Hg+2 0.0 Hg +Ho Ho+3 0.0 Ho 164.9303 +Ho(+2) Ho+2 0.0 Ho +Ho(+3) Ho+3 0.0 Ho +Ho(+4) Ho+4 0.0 Ho +I I- 0.0 I 126.9045 +I(-0.3) I3- 0 I +I(-1) I- 0.0 I +I(+1) IO- 0.0 I +I(+5) IO3- 0.0 I +I(+7) IO4- 0.0 I +In In+3 0.0 In 114.82 +K K+ 0.0 K 39.0983 +Kr Kr 0.0 Kr 83.80 +La La+3 0.0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0.0 Li 6.9410 +Lu Lu+3 0.0 Lu 174.967 +Lu(+3) Lu+3 0.0 Lu +Lu(+4) Lu+4 0.0 Lu +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NH3 1.0 N 14.0067 +N(-3) NH3 1.0 N +N(-2) N2H5+ 0.0 N +N(0) N2 0.0 N +N(+1) H2N2O2 0.0 N +N(+3) NO2- 0.0 N +N(+5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Nb HNbO3 0.0 Nb 92.9064 +Nd Nd+3 0.0 Nd 144.24 +Nd(+2) Nd+2 0.0 Nd +Nd(+3) Nd+3 0.0 Nd +Nd(+4) Nd+4 0.0 Nd +Ne Ne 0.0 Ne 20.1797 +Ni Ni+2 0.0 Ni 58.69 +O H2O 0.0 O 15.994 +O(-2) H2O 0.0 0.0 +O(-1) H2O2 0.0 O +O(0) O2 0.0 O +P HPO4-2 2.0 P 30.9738 +P(+1) H2PO2- 0.0 P +P(+3) H2PO3- 0.0 P +P(5) HPO4-2 2.0 P +Pb Pb+2 0.0 Pb 207.20 +Pd Pd+2 0.0 Pd 106.42 +Pm Pm+3 0.0 Pm 147.00 +Pm(+2) Pm+2 0.0 Pm +Pm(+3) Pm+3 0.0 Pm +Pm(+4) Pm+4 0.0 Pm +Pr Pr+3 0.0 Pr 140.9076 +Pr(+2) Pr+2 0.0 Pr +Pr(+3) Pr+3 0.0 Pr +Pr(+4) Pr+4 0.0 Pr +Pt Pt+2 0.0 Pt 195.078 +Ra Ra+2 0.0 Ra 226.025 +Rb Rb+ 0.0 Rb 85.4678 +Re ReO4- 0.0 Re 186.207 +Rh Rh+3 0.0 Rh 102.9055 +Rh(+2) Rh+2 0.0 Rh +Rh(+3) Rh+3 0.0 Rh +Rn Rn 0.0 Rn 222.00 +Ru RuO4-2 0.0 Ru 101.07 +Ru(+2) Ru+2 0.0 Ru +Ru(+3) Ru+3 0.0 Ru +Ru(+6) RuO4-2 0.0 Ru +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +S(+2) S2O3-2 0.0 S +S(+3) S2O4-2 0.0 S +S(+4) SO3-2 0.0 S +S(+5) S2O5-2 0.0 S +S(+6) SO4-2 0.0 SO4 +S(+7) S2O8-2 0.0 S +S(+8) HSO5- 0.0 S +Sb HSbO2 0.0 Sb 121.75 +Sc Sc+3 0.0 Sc 44.9559 +Se SeO3-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(+4) SeO3-2 0.0 Se +Se(+6) SeO4-2 0.0 Se +Si SiO2 0.0 SiO2 28.0855 +Sm Sm+3 0.0 Sm 150.36 +Sm(+2) Sm+2 0.0 Sm +Sm(+3) Sm+3 0.0 Sm +Sm(+4) Sm+4 0.0 Sm +Sn Sn+2 0.0 Sn 118.71 +Sr Sr+2 0.0 Sr 87.62 +Tb Tb+3 0.0 Tb 158.9253 +Tb(+2) Tb+2 0.0 Tb +Tb(+3) Tb+3 0.0 Tb +Tb(+4) Tb+4 0.0 Tb +Tc TcO4- 0.0 Tc 98.00 +Th Th+4 0.0 Th 232.0381 +Tl Tl+ 0.0 Tl 204.3833 +Tl(+1) Tl+ 0.0 Tl +Tl(+3) Tl+3 0.0 Tl +Tm Tm+3 0.0 Tm 168.9342 +Tm(+2) Tm+2 0.0 Tm +Tm(+3) Tm+3 0.0 Tm +Tm(+4) Tm+4 0.0 Tm +U UO2+2 0.0 U 238.0289 +U(+3) U+3 0.0 U +U(+4) U+4 0.0 U +U(+5) UO2+ 0.0 U +U(+6) UO2+2 0.0 U +V VO+2 0.0 V 50.9415 +V(+2) V+2 0.0 V +V(+3) V+3 0.0 V +V(+4) VO+2 0.0 V +V(+5) VO2+ 0.0 V +W WO4-2 0.0 W 183.85 +Xe Xe 0.0 Xe 131.29 +Y Y+3 0.0 Y 88.9059 +Yb Yb+3 0.0 Yb 173.04 +Yb(+2) Yb+2 0.0 Yb +Yb(+3) Yb+3 0.0 Yb +Yb(+4) Yb+4 0.0 Yb +Zn Zn+2 0.0 Zn 65.39 +Zr ZrO+2 0.0 Zr 91.224 + + +SOLUTION_SPECIES +Ag+ = Ag+ + -llnl_gamma 2.50 + -log_k 0.00 + -delta_h 0.00 +Al+3 = Al+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Au+ = Au+ + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +B(OH)3 = B(OH)3 + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Ba+2 = Ba+2 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Be+2 = Be+2 + -llnl_gamma 8.00 + -log_k 0.00 + -delta_h 0.00 +Bi+3 = Bi+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Br- = Br- + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Ca+2 = Ca+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +Cd+2 = Cd+2 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Ce+3 = Ce+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Cl- = Cl- + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Co+2 = Co+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +CrO4-2 = CrO4-2 + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +Cs+ = Cs+ + -llnl_gamma 2.50 + -log_k 0.00 + -delta_h 0.00 +Cu+2 = Cu+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +Dy+3 = Dy+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Er+3 = Er+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Eu+3 = Eu+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +F- = F- + -llnl_gamma 3.50 + -log_k 0.00 + -delta_h 0.00 +Fe+2 = Fe+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +Fr+ = Fr+ + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +Ga+3 = Ga+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Gd+3 = Gd+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +H+ = H+ + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +H2AsO4- = H2AsO4- + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +H2O = H2O + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +HAcetate = HAcetate + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +HCO3- = HCO3- + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +HNbO3 = HNbO3 + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +HPO4-2 = HPO4-2 + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +HSbO2 = HSbO2 + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +He = He + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Hf+4 = Hf+4 + -llnl_gamma 11.00 + -log_k 0.00 + -delta_h 0.00 +Hg+2 = Hg+2 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Ho+3 = Ho+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +I- = I- + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +In+3 = In+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +K+ = K+ + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Kr = Kr + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +La+3 = La+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Li+ = Li+ + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +Lu+3 = Lu+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Mg+2 = Mg+2 + -llnl_gamma 8.00 + -log_k 0.00 + -delta_h 0.00 +Mn+2 = Mn+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +MoO4-2 = MoO4-2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +NH3 = NH3 + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Na+ = Na+ + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +Nd+3 = Nd+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Ne = Ne + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Ni+2 = Ni+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +Pb+2 = Pb+2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +Pd+2 = Pd+2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +Pm+3 = Pm+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Pr+3 = Pr+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Pt+2 = Pt+2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +Ra+2 = Ra+2 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Rb+ = Rb+ + -llnl_gamma 2.50 + -log_k 0.00 + -delta_h 0.00 +ReO4- = ReO4- + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +Rh+3 = Rh+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Rn = Rn + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +RuO4-2 = RuO4-2 + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +SO4-2 = SO4-2 + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +Sc+3 = Sc+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +SeO3-2 = SeO3-2 + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +SiO2 = SiO2 + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Sm+3 = Sm+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Sn+2 = Sn+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +Sr+2 = Sr+2 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Tb+3 = Tb+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +TcO4- = TcO4- + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 +Th+4 = Th+4 + -llnl_gamma 11.00 + -log_k 0.00 + -delta_h 0.00 +Tl+ = Tl+ + -llnl_gamma 2.50 + -log_k 0.00 + -delta_h 0.00 +Tm+3 = Tm+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +UO2+2 = UO2+2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +VO+2 = VO+2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +WO4-2 = WO4-2 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Xe = Xe + -llnl_gamma 3.00 + -log_k 0.00 + -delta_h 0.00 +Y+3 = Y+3 + -llnl_gamma 9.00 + -log_k 0.00 + -delta_h 0.00 +Yb+3 = Yb+3 + -llnl_gamma 5.00 + -log_k 0.00 + -delta_h 0.00 +Zn+2 = Zn+2 + -llnl_gamma 6.00 + -log_k 0.00 + -delta_h 0.00 +ZrO+2 = ZrO+2 + -llnl_gamma 4.50 + -log_k 0.00 + -delta_h 0.00 +e- = e- + -llnl_gamma 4.00 + -log_k 0.00 + -delta_h 0.00 + +#**************** secondary master species ********************* +0.2500 O2 + 1.0000 Ag+ + 1.0000 H+ = Ag+2 + 0.5000 H2O + -llnl_gamma 4.50 + -analytic 5.336740e+02 7.322193e-02 -3.897687e+04 -1.897175e+02 3.107259e+06 -1.238513e-05 +0.5000 O2 + 1.0000 Au+ + 2.0000 H+ = Au+3 + 1.0000 H2O + -llnl_gamma 5.00 + -analytic 1.592109e+03 2.277323e-01 -1.076053e+05 -5.655141e+02 9.136973e+06 -3.884012e-05 +0.5000 O2 + 3.0000 Br- + 2.0000 H+ = Br3- + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 3.540646e+03 5.797267e-01 -2.267762e+05 -1.265700e+03 1.770282e+07 -1.033993e-04 +0.5000 O2 + 1.0000 Br- = BrO- + -llnl_gamma 4.00 + -analytic -4.279542e+02 -7.066264e-02 2.640312e+04 1.511195e+02 -2.182318e+06 1.265689e-05 +1.5000 O2 + 1.0000 Br- = BrO3- + -llnl_gamma 3.50 + -analytic -1.391725e+03 -2.275776e-01 8.922069e+04 4.942565e+02 -7.419081e+06 4.044495e-05 +2.0000 O2 + 1.0000 Br- = BrO4- + -llnl_gamma 4.00 + -analytic -1.713278e+03 -2.809254e-01 1.057816e+05 6.088286e+02 -9.068340e+06 5.001885e-05 +1.0000 H2O + 1.0000 H+ + 1.0000 HCO3- = CH4 + 2.0000 O2 + -llnl_gamma 3.00 + -analytic 4.565900e+03 7.442499e-01 -3.454295e+05 -1.626284e+03 2.353507e+07 -1.325031e-04 +1.0000 H+ + 1.0000 HCO3- = CO + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 3.00 + -analytic 3.281679e+03 5.379090e-01 -2.293041e+05 -1.169316e+03 1.678037e+07 -9.593176e-05 +0.5000 H2O + 1.0000 Ce+3 = Ce+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.327228e+03 -1.897914e-01 6.220943e+04 4.714124e+02 -7.276159e+06 3.258513e-05 +0.2500 O2 + 1.0000 Ce+3 + 1.0000 H+ = Ce+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.937342e+03 2.916584e-01 -1.334981e+05 -6.875892e+02 1.101597e+07 -5.017717e-05 +0.5000 O2 + 1.0000 Cl- = ClO- + -llnl_gamma 4.00 + -analytic -4.917544e+02 -7.954939e-02 2.923243e+04 1.739574e+02 -2.556626e+06 1.416323e-05 +1.0000 O2 + 1.0000 Cl- = ClO2- + -llnl_gamma 4.00 + -analytic -1.064166e+03 -1.712714e-01 6.504273e+04 3.776250e+02 -5.622470e+06 3.038414e-05 +1.5000 O2 + 1.0000 Cl- = ClO3- + -llnl_gamma 3.50 + -analytic -1.417078e+03 -2.303374e-01 9.018924e+04 5.036834e+02 -7.494554e+06 4.095390e-05 +2.0000 O2 + 1.0000 Cl- = ClO4- + -llnl_gamma 3.50 + -analytic -1.833355e+03 -2.983856e-01 1.185194e+05 6.515368e+02 -9.618486e+06 5.311674e-05 +0.2500 O2 + 1.0000 Co+2 + 1.0000 H+ = Co+3 + 0.5000 H2O + -llnl_gamma 5.00 + -analytic 1.483586e+03 2.164262e-01 -1.019832e+05 -5.268104e+02 8.141458e+06 -3.724433e-05 +4.0000 H+ + 1.0000 CrO4-2 = Cr+2 + 2.0000 H2O + 1.0000 O2 + -llnl_gamma 4.50 + -analytic 5.493901e+03 8.848992e-01 -3.690223e+05 -1.956296e+03 2.843033e+07 -1.569825e-04 +5.0000 H+ + 1.0000 CrO4-2 = Cr+3 + 2.5000 H2O + 0.7500 O2 + -llnl_gamma 9.00 + -analytic 7.225213e+03 1.138770e+00 -4.754257e+05 -2.571277e+03 3.793030e+07 -2.007201e-04 +0.5000 H2O + 1.0000 Cu+2 = Cu+ + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -8.087733e+02 -1.143346e-01 4.862883e+04 2.866705e+02 -4.594921e+06 1.947573e-05 +0.5000 H2O + 1.0000 Dy+3 = Dy+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.303621e+03 -1.888151e-01 6.748832e+04 4.634103e+02 -7.188610e+06 3.246979e-05 +0.2500 O2 + 1.0000 Dy+3 + 1.0000 H+ = Dy+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 2.009682e+03 2.998666e-01 -1.518462e+05 -7.128344e+02 1.133641e+07 -5.154599e-05 +0.5000 H2O + 1.0000 Er+3 = Er+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.375081e+03 -1.987751e-01 6.960135e+04 4.886393e+02 -7.588061e+06 3.414870e-05 +0.2500 O2 + 1.0000 Er+3 + 1.0000 H+ = Er+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.951745e+03 2.916711e-01 -1.543374e+05 -6.922460e+02 1.101703e+07 -5.015142e-05 +0.5000 H2O + 1.0000 Eu+3 = Eu+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.196445e+03 -1.720788e-01 7.065303e+04 4.253728e+02 -6.590256e+06 2.956510e-05 +0.2500 O2 + 1.0000 Eu+3 + 1.0000 H+ = Eu+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 2.082630e+03 3.119220e-01 -1.652395e+05 -7.389300e+02 1.172423e+07 -5.368559e-05 +0.2500 O2 + 1.0000 Fe+2 + 1.0000 H+ = Fe+3 + 0.5000 H2O + -llnl_gamma 9.00 + -analytic 1.263147e+03 1.839210e-01 -8.166678e+04 -4.483940e+02 7.000220e+06 -3.160786e-05 +0.5000 H2O + 1.0000 Gd+3 = Gd+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.220090e+03 -1.748113e-01 5.535878e+04 4.330711e+02 -6.761574e+06 2.995866e-05 +0.2500 O2 + 1.0000 Gd+3 + 1.0000 H+ = Gd+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 2.283592e+03 3.416076e-01 -1.847931e+05 -8.105203e+02 1.283452e+07 -5.878322e-05 +1.0000 H2O = H2 + 0.5000 O2 + -CO2_llnl_gamma + -analytic 9.494029e+02 1.562963e-01 -7.759715e+04 -3.377678e+02 5.016786e+06 -2.781313e-05 +1.0000 H2AsO4- = H2AsO3- + 0.5000 O2 + -llnl_gamma 4.00 + -analytic 4.775580e+02 7.891339e-02 -4.156293e+04 -1.693833e+02 2.513872e+06 -1.405315e-05 +2.0000 O2 + 2.0000 NH3 = H2N2O2 + 2.0000 H2O + -llnl_gamma 3.00 + -analytic -9.509435e+02 -1.616318e-01 8.699423e+04 3.380390e+02 -5.188528e+06 2.873347e-05 +1.0000 H2O + 0.5000 O2 = H2O2 + -llnl_gamma 3.00 + -analytic -6.031075e+01 -1.571294e-02 -5.800741e+02 2.233529e+01 -4.665992e+05 2.846378e-06 +1.0000 HPO4-2 + 1.0000 H+ = H2PO2- + 1.0000 O2 + -llnl_gamma 4.00 + -analytic 2.209595e+03 3.724788e-01 -1.773506e+05 -7.871241e+02 1.101868e+07 -6.688163e-05 +1.0000 HPO4-2 + 1.0000 H+ = H2PO3- + 0.5000 O2 + -llnl_gamma 4.00 + -analytic 1.775101e+03 3.013631e-01 -1.302998e+05 -6.325197e+02 8.763974e+06 -5.417791e-05 +1.0000 SO4-2 + 1.0000 H+ = HS- + 2.0000 O2 + -llnl_gamma 3.50 + -analytic 3.525644e+03 5.816825e-01 -2.758615e+05 -1.254599e+03 1.798327e+07 -1.038583e-04 +1.0000 H+ + 0.5000 O2 + 1.0000 SO4-2 = HSO5- + -llnl_gamma 4.00 + -analytic 1.347382e+03 2.275114e-01 -9.349373e+04 -4.804942e+02 6.594637e+06 -4.079411e-05 +1.0000 H+ + 1.0000 SeO3-2 = HSe- + 1.5000 O2 + -llnl_gamma 4.00 + -analytic 2.980059e+03 4.936217e-01 -2.209658e+05 -1.060963e+03 1.516988e+07 -8.818596e-05 +1.0000 H2O + 2.0000 Hg+2 = Hg2+2 + 0.5000 O2 + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -3.009246e+02 -3.630873e-02 1.719497e+04 1.059226e+02 -2.032074e+06 5.760520e-06 +0.5000 H2O + 1.0000 Ho+3 = Ho+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.335241e+03 -1.931405e-01 6.781961e+04 4.744229e+02 -7.356184e+06 3.320352e-05 +0.2500 O2 + 1.0000 Ho+3 + 1.0000 H+ = Ho+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.979245e+03 2.955492e-01 -1.558840e+05 -7.021570e+02 1.118269e+07 -5.080023e-05 +2.0000 H+ + 0.5000 O2 + 3.0000 I- = I3- + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 3.730654e+03 6.107271e-01 -2.334963e+05 -1.334104e+03 1.876398e+07 -1.088367e-04 +0.5000 O2 + 1.0000 I- = IO- + -llnl_gamma 4.00 + -analytic -2.307254e+02 -4.137529e-02 1.734152e+04 8.007620e+01 -1.141008e+06 7.547132e-06 +1.5000 O2 + 1.0000 I- = IO3- + -llnl_gamma 4.00 + -analytic -1.433157e+03 -2.348376e-01 1.024961e+05 5.084189e+02 -7.464978e+06 4.188813e-05 +2.0000 O2 + 1.0000 I- = IO4- + -llnl_gamma 3.50 + -analytic -1.559783e+03 -2.566657e-01 1.075455e+05 5.542556e+02 -8.242933e+06 4.575741e-05 +0.5000 H2O + 1.0000 La+3 = La+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -9.088043e+02 -1.288869e-01 3.415849e+04 3.236917e+02 -5.059926e+06 2.204861e-05 +0.2500 O2 + 1.0000 Lu+3 + 1.0000 H+ = Lu+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 2.010895e+03 3.001943e-01 -1.702783e+05 -7.130627e+02 1.131994e+07 -5.162773e-05 +0.2500 O2 + 1.0000 Mn+2 + 1.0000 H+ = Mn+3 + 0.5000 H2O + -llnl_gamma 5.00 + -analytic 1.707235e+03 2.491124e-01 -1.143055e+05 -6.066330e+02 9.385489e+06 -4.285467e-05 +1.5000 H2O + 1.0000 Mn+2 + 1.2500 O2 = MnO4- + 3.0000 H+ + -llnl_gamma 3.50 + -analytic -3.712921e+03 -5.923076e-01 2.404539e+05 1.321524e+03 -1.953675e+07 1.048151e-04 +2.0000 H2O + 1.0000 Mn+2 + 1.0000 O2 = MnO4-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -5.408110e+03 -8.734310e-01 3.481719e+05 1.925716e+03 -2.794552e+07 1.550706e-04 +1.5000 O2 + 2.0000 NH3 = N2 + 3.0000 H2O + -llnl_gamma 3.00 + -analytic -7.309483e+02 -1.157856e-01 8.395818e+04 2.588432e+02 -3.760534e+06 2.051563e-05 +0.5000 O2 + 1.0000 H+ + 2.0000 NH3 = N2H5+ + 1.0000 H2O + -llnl_gamma 4.00 + -analytic -6.961984e+02 -1.150959e-01 5.286130e+04 2.474286e+02 -3.702472e+06 2.042581e-05 +1.5000 O2 + 1.0000 NH3 = NO2- + 1.0000 H2O + 1.0000 H+ + -llnl_gamma 3.00 + -analytic -3.408457e+03 -5.535674e-01 2.389991e+05 1.214358e+03 -1.750699e+07 9.848659e-05 +2.0000 O2 + 1.0000 NH3 = NO3- + 1.0000 H2O + 1.0000 H+ + -llnl_gamma 3.00 + -analytic -3.832226e+03 -6.239750e-01 2.718067e+05 1.365183e+03 -1.967293e+07 1.111170e-04 +0.5000 H2O + 1.0000 Nd+3 = Nd+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.098460e+03 -1.566175e-01 5.251420e+04 3.905759e+02 -6.029433e+06 2.688872e-05 +0.2500 O2 + 1.0000 Nd+3 + 1.0000 H+ = Nd+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 2.029450e+03 3.048822e-01 -1.556516e+05 -7.200355e+02 1.147306e+07 -5.247033e-05 +2 H2O = O2 + 4 H+ + 4 e- + -CO2_llnl_gamma + -analytic 9.297284e+02 1.463405e-01 -8.663381e+04 -3.312182e+02 4.810559e+06 -2.591923e-05 +0.5000 H2O + 1.0000 Pm+3 = Pm+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.287632e+03 -1.841172e-01 6.442037e+04 4.572378e+02 -7.075070e+06 3.159553e-05 +0.2500 O2 + 1.0000 Pm+3 + 1.0000 H+ = Pm+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.866540e+03 2.807583e-01 -1.468849e+05 -6.624671e+02 1.060454e+07 -4.829536e-05 +0.5000 H2O + 1.0000 Pr+3 = Pr+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.333511e+03 -1.918210e-01 6.644137e+04 4.737445e+02 -7.338869e+06 3.296072e-05 +0.2500 O2 + 1.0000 Pr+3 + 1.0000 H+ = Pr+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.823160e+03 2.739990e-01 -1.363898e+05 -6.471000e+02 1.032631e+07 -4.714855e-05 +0.5000 H2O + 1.0000 Rh+3 = Rh+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.459550e+03 -2.112831e-01 9.635565e+04 5.177644e+02 -8.068157e+06 3.624711e-05 +4.0000 H+ + 1.0000 RuO4-2 = Ru+2 + 2.0000 H2O + 1.0000 O2 + -llnl_gamma 4.50 + -analytic -3.857190e+03 -5.246286e-01 2.661030e+05 1.355418e+03 -2.180469e+07 8.670157e-05 +5.0000 H+ + 1.0000 RuO4-2 = Ru+3 + 2.5000 H2O + 0.7500 O2 + -llnl_gamma 5.00 + -analytic -2.408047e+03 -3.139918e-01 1.744956e+05 8.412474e+02 -1.375809e+07 5.055998e-05 +2.0000 SO4-2 + 2.0000 H+ = S2O3-2 + 1.0000 H2O + 2.0000 O2 + -llnl_gamma 4.00 + -analytic 5.183545e+03 8.551829e-01 -3.817644e+05 -1.846929e+03 2.613555e+07 -1.528590e-04 +2.0000 SO4-2 + 2.0000 H+ = S2O4-2 + 1.0000 H2O + 1.5000 O2 + -llnl_gamma 5.00 + -analytic 4.630868e+03 7.657983e-01 -3.398774e+05 -1.650644e+03 2.318678e+07 -1.370060e-04 +2.0000 SO4-2 + 2.0000 H+ = S2O5-2 + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.00 + -analytic 4.114972e+03 6.812424e-01 -2.944680e+05 -1.467547e+03 2.043905e+07 -1.219971e-04 +2.0000 H+ + 0.5000 O2 + 2.0000 SO4-2 = S2O8-2 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 2.647793e+03 4.422823e-01 -1.782888e+05 -9.452900e+02 1.267372e+07 -7.950704e-05 +1.0000 SO4-2 = SO3-2 + 0.5000 O2 + -llnl_gamma 4.50 + -analytic 7.223017e+02 1.149585e-01 -6.190470e+04 -2.567968e+02 3.777419e+06 -2.033872e-05 +0.5000 O2 + 1.0000 SeO3-2 = SeO4-2 + -llnl_gamma 4.00 + -analytic -6.598285e+02 -1.055993e-01 4.842022e+04 2.344625e+02 -3.516904e+06 1.866121e-05 +0.5000 H2O + 1.0000 Sm+3 = Sm+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.076278e+03 -1.529894e-01 5.653332e+04 3.823747e+02 -5.896636e+06 2.624101e-05 +0.2500 O2 + 1.0000 Sm+3 + 1.0000 H+ = Sm+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 2.057940e+03 3.088666e-01 -1.588483e+05 -7.301176e+02 1.165391e+07 -5.313099e-05 +0.5000 H2O + 1.0000 Tb+3 = Tb+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.395732e+03 -2.018045e-01 6.842644e+04 4.958648e+02 -7.678411e+06 3.469843e-05 +0.2500 O2 + 1.0000 Tb+3 + 1.0000 H+ = Tb+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.925418e+03 2.880955e-01 -1.391717e+05 -6.832294e+02 1.088976e+07 -4.953205e-05 +0.5000 O2 + 1.0000 Tl+ + 2.0000 H+ = Tl+3 + 1.0000 H2O + -llnl_gamma 5.00 + -analytic 1.222313e+03 1.734359e-01 -8.204785e+04 -4.342692e+02 7.213954e+06 -2.941040e-05 +0.5000 H2O + 1.0000 Tm+3 = Tm+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.386418e+03 -2.007586e-01 7.377944e+04 4.926703e+02 -7.618309e+06 3.452847e-05 +0.2500 O2 + 1.0000 Tm+3 + 1.0000 H+ = Tm+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.944707e+03 2.906887e-01 -1.533313e+05 -6.898635e+02 1.097225e+07 -4.998661e-05 +1.0000 UO2+2 + 1.0000 H+ = U+3 + 0.5000 H2O + 0.7500 O2 + -llnl_gamma 5.00 + -analytic 1.558539e+03 2.396513e-01 -1.240615e+05 -5.524132e+02 8.329277e+06 -4.202861e-05 +1.0000 UO2+2 + 2.0000 H+ = U+4 + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 5.50 + -analytic 3.571767e+03 5.413550e-01 -2.505259e+05 -1.267018e+03 1.969272e+07 -9.394414e-05 +0.5000 H2O + 1.0000 UO2+2 = UO2+ + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -3.071201e+02 -4.460287e-02 1.596902e+04 1.083555e+02 -2.003445e+06 7.448825e-06 +1.0000 VO+2 = V+2 + 0.5000 O2 + -llnl_gamma 4.50 + -analytic 4.745991e+02 7.349013e-02 -4.370215e+04 -1.681730e+02 2.293794e+06 -1.311309e-05 +1.0000 VO+2 + 1.0000 H+ = V+3 + 0.5000 H2O + 0.2500 O2 + -llnl_gamma 5.00 + -analytic 1.068709e+03 1.588800e-01 -7.619985e+04 -3.787415e+02 5.708531e+06 -2.768461e-05 +0.5000 H2O + 1.0000 VO+2 + 0.2500 O2 = VO2+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -9.625068e+02 -1.530783e-01 6.786721e+04 3.411350e+02 -5.604765e+06 2.662590e-05 +0.5000 H2O + 1.0000 Yb+3 = Yb+2 + 0.2500 O2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.304116e+03 -1.880181e-01 7.446266e+04 4.631466e+02 -7.146162e+06 3.231878e-05 +0.2500 O2 + 1.0000 Yb+3 + 1.0000 H+ = Yb+4 + 0.5000 H2O + -llnl_gamma 5.50 + -analytic 1.961924e+03 2.935696e-01 -1.603512e+05 -6.961293e+02 1.107972e+07 -5.048954e-05 + +#**************** secondary species ********************* +1.0000 HAcetate = Acetate- + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -2.232111e+03 -3.607934e-01 1.448536e+05 7.952434e+02 -1.119277e+07 6.429593e-05 +1.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 3.567030e+02 5.188550e-02 -2.369423e+04 -1.290906e+02 1.888995e+06 -8.991321e-06 +2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2-3 + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -7.369128e+02 -1.332966e-01 4.329128e+04 2.613697e+02 -3.062693e+06 2.459932e-05 +2.0000 HS- + 1.0000 Ag+ = Ag(HS)2- + -llnl_gamma 4.00 + -analytic 2.017698e+03 3.334844e-01 -1.251625e+05 -7.219534e+02 1.007206e+07 -5.956316e-05 +1.0000 Cl- + 1.0000 Ag+ = AgCl + -llnl_gamma 3.00 + -analytic 1.961760e+03 3.179091e-01 -1.257711e+05 -7.007109e+02 9.687021e+06 -5.673789e-05 +2.0000 Cl- + 1.0000 Ag+ = AgCl2- + -llnl_gamma 4.00 + -analytic 2.036183e+03 3.363147e-01 -1.300513e+05 -7.282738e+02 1.010296e+07 -6.009718e-05 +3.0000 Cl- + 1.0000 Ag+ = AgCl3-2 + -llnl_gamma 4.00 + -analytic 1.717246e+03 2.906208e-01 -1.096565e+05 -6.158913e+02 8.727592e+06 -5.196730e-05 +4.0000 Cl- + 1.0000 Ag+ = AgCl4-3 + -llnl_gamma 4.00 + -analytic 1.763674e+03 3.008974e-01 -1.137682e+05 -6.335638e+02 9.302346e+06 -5.363790e-05 +1.0000 F- + 1.0000 Ag+ = AgF + -llnl_gamma 3.00 + -analytic 1.550903e+03 2.561559e-01 -9.872884e+04 -5.554296e+02 7.440556e+06 -4.601522e-05 +1.0000 H2AsO3- + 1.0000 Ag+ = AgH2AsO3 + -llnl_gamma 3.00 + -analytic 2.066281e+03 3.300970e-01 -1.334518e+05 -7.372956e+02 1.024839e+07 -5.878256e-05 +1.0000 NO3- + 1.0000 Ag+ = AgNO3 + -llnl_gamma 3.00 + -analytic 1.979376e+03 3.184125e-01 -1.283946e+05 -7.065988e+02 9.880415e+06 -5.672329e-05 +1.0000 H2O + 1.0000 Ag+ = AgO- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.764654e+03 -2.898903e-01 1.090727e+05 6.289502e+02 -8.925345e+06 5.173838e-05 +1.0000 H2O + 1.0000 Ag+ = AgOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.556714e+02 1.901346e-02 -1.168572e+04 -5.647119e+01 5.768369e+05 -3.348402e-06 +2.0000 H2O + 1.0000 Al+3 = Al(OH)2+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -2.830077e+03 -4.219159e-01 1.873454e+05 1.003075e+03 -1.561720e+07 7.295716e-05 +2.0000 H2O + 1.0000 Al+3 + 1.0000 F- = Al(OH)2F + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -1.593733e+03 -2.124575e-01 1.099650e+05 5.612394e+02 -9.897417e+06 3.505018e-05 +2.0000 H2O + 1.0000 Al+3 + 2.0000 F- = Al(OH)2F2- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -2.011711e+03 -2.785752e-01 1.370470e+05 7.116865e+02 -1.219196e+07 4.659494e-05 +3.0000 H2O + 1.0000 Al+3 = Al(OH)3 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.966301e+03 -4.431767e-01 1.949573e+05 1.051416e+03 -1.644667e+07 7.666880e-05 +4.0000 H2O + 1.0000 Al+3 = Al(OH)4- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.829384e+03 -7.360793e-01 3.141037e+05 1.714966e+03 -2.561576e+07 1.288424e-04 +1.0000 H2O + 1.0000 Al+3 + 2.0000 F- = Al(OH)F2 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic -1.981235e+02 2.095089e-02 2.040070e+04 6.355300e+01 -3.192128e+06 -6.967999e-06 +1.0000 H2AsO4- + 1.0000 Al+3 = AlAsO4 + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -8.424577e+02 -1.043350e-01 6.333074e+04 2.905852e+02 -6.142363e+06 1.615783e-05 +1.0000 F- + 1.0000 Al+3 = AlF+2 + -llnl_gamma 4.50 + -analytic 5.352719e+02 1.073696e-01 -3.010899e+04 -1.943331e+02 1.981015e+06 -2.025289e-05 +2.0000 F- + 1.0000 Al+3 = AlF2+ + -llnl_gamma 4.00 + -analytic 1.018959e+03 2.069176e-01 -5.678702e+04 -3.708208e+02 3.702907e+06 -3.913633e-05 +3.0000 F- + 1.0000 Al+3 = AlF3 + -llnl_gamma 3.00 + -analytic 1.161816e+03 2.547222e-01 -6.062598e+04 -4.271349e+02 3.595969e+06 -4.901814e-05 +4.0000 F- + 1.0000 Al+3 = AlF4- + -llnl_gamma 4.00 + -analytic 1.028098e+03 2.372934e-01 -5.253870e+04 -3.788829e+02 3.030646e+06 -4.597854e-05 +1.0000 H2AsO3- + 1.0000 Al+3 = AlH2AsO3+2 + -llnl_gamma 4.50 + -analytic 1.278589e+03 2.095674e-01 -7.795288e+04 -4.584874e+02 5.882898e+06 -3.783850e-05 +1.0000 H2AsO4- + 1.0000 Al+3 = AlH2AsO4+2 + -llnl_gamma 4.50 + -analytic 1.333570e+03 2.184528e-01 -8.324101e+04 -4.779878e+02 6.229314e+06 -3.935715e-05 +1.0000 Al+3 + 2.0000 H2O + 1.0000 SiO2 = AlH3SiO4+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -2.503409e+03 -3.762059e-01 1.679215e+05 8.881773e+02 -1.386026e+07 6.501507e-05 +1.0000 H2AsO4- + 1.0000 Al+3 = AlHAsO4+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 1.265132e+03 2.047729e-01 -7.741817e+04 -4.540794e+02 5.386761e+06 -3.708242e-05 +1.0000 H2O + 1.0000 Al+3 = AlOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.672508e+03 -2.494294e-01 1.111697e+05 5.926707e+02 -9.199773e+06 4.312998e-05 +1.0000 SO4-2 + 1.0000 Al+3 = AlSO4+ + -llnl_gamma 4.00 + -analytic 1.188114e+04 1.823923e+00 -8.001247e+05 -4.209951e+03 6.400939e+07 -3.152288e-04 +1.0000 H2AsO4- = AsO4-3 + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -2.076352e+03 -3.658845e-01 1.246047e+05 7.492186e+02 -9.841262e+06 6.642948e-05 +2.0000 HS- + 1.0000 Au+ = Au(HS)2- + -llnl_gamma 4.00 + -analytic 2.328038e+03 3.787786e-01 -1.411332e+05 -8.320117e+02 1.152346e+07 -6.758057e-05 +1.0000 Cl- + 1.0000 Au+ = AuCl + -llnl_gamma 3.00 + -analytic 2.006751e+03 3.230708e-01 -1.273868e+05 -7.164700e+02 9.923870e+06 -5.759012e-05 +2.0000 Cl- + 1.0000 Au+ = AuCl2- + -llnl_gamma 4.00 + -analytic 2.250423e+03 3.657594e-01 -1.425067e+05 -8.042196e+02 1.113457e+07 -6.522809e-05 +3.0000 Cl- + 1.0000 Au+ = AuCl3-2 + -llnl_gamma 4.00 + -analytic 1.835550e+03 3.037237e-01 -1.152281e+05 -6.574173e+02 9.048039e+06 -5.432014e-05 +4.0000 Cl- + 1.0000 Au+3 = AuCl4- + -llnl_gamma 4.00 + -analytic 3.516041e+03 6.081410e-01 -2.147390e+05 -1.268044e+03 1.641813e+07 -1.102530e-04 +3.0000 H+ + 1.0000 B(OH)3 + 4.0000 F- = BF4- + 3.0000 H2O + -llnl_gamma 4.00 + -analytic 3.311211e+03 5.721451e-01 -2.069362e+05 -1.186335e+03 1.557796e+07 -1.036583e-04 +1.0000 B(OH)3 = BO2- + 1.0000 H2O + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -1.891893e+03 -3.076300e-01 1.204905e+05 6.743263e+02 -9.162801e+06 5.511871e-05 +1.0000 HCO3- + 1.0000 Ba+2 = Ba(HCO3)+ + -llnl_gamma 4.00 + -analytic 1.854453e+03 3.079816e-01 -1.198494e+05 -6.625565e+02 9.046473e+06 -5.516400e-05 +1.0000 HCO3- + 1.0000 Ba+2 = BaCO3 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.822568e+03 2.950797e-01 -1.162689e+05 -6.534177e+02 8.510134e+06 -5.294782e-05 +1.0000 Cl- + 1.0000 Ba+2 = BaCl+ + -llnl_gamma 4.00 + -analytic 1.540356e+03 2.598539e-01 -9.869812e+04 -5.519698e+02 7.450279e+06 -4.668886e-05 +1.0000 F- + 1.0000 Ba+2 = BaF+ + -llnl_gamma 4.00 + -analytic 1.209844e+03 2.092936e-01 -7.618671e+04 -4.348592e+02 5.665437e+06 -3.789999e-05 +1.0000 Ba+2 + 1.0000 H2AsO3- = BaH2AsO3+ + -llnl_gamma 4.00 + -analytic 1.750398e+03 2.900066e-01 -1.118413e+05 -6.262004e+02 8.452050e+06 -5.200160e-05 +1.0000 H2O + 1.0000 Ba+2 = BaOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -2.767928e+02 -4.194098e-02 1.623938e+04 9.748415e+01 -1.860093e+06 7.131405e-06 +1.0000 Cl- + 1.0000 Be+2 = BeCl+ + -llnl_gamma 4.00 + -analytic 2.495942e+03 4.188187e-01 -1.643818e+05 -8.878818e+02 1.166003e+07 -7.576777e-05 +2.0000 Cl- + 1.0000 Be+2 = BeCl2 + -llnl_gamma 3.00 + -analytic 2.559113e+03 4.374680e-01 -1.708255e+05 -9.094500e+02 1.215141e+07 -7.904488e-05 +1.0000 F- + 1.0000 Be+2 = BeF+ + -llnl_gamma 4.00 + -analytic 6.511208e+02 1.316874e-01 -4.092182e+04 -2.328292e+02 2.275843e+06 -2.489466e-05 +2.0000 F- + 1.0000 Be+2 = BeF2 + -llnl_gamma 3.00 + -analytic 1.609668e+03 2.971702e-01 -1.016136e+05 -5.760143e+02 6.903321e+06 -5.483365e-05 +3.0000 F- + 1.0000 Be+2 = BeF3- + -llnl_gamma 4.00 + -analytic 3.602888e+03 6.246195e-01 -2.308489e+05 -1.286324e+03 1.664967e+07 -1.137419e-04 +4.0000 F- + 1.0000 Be+2 = BeF4-2 + -llnl_gamma 4.00 + -analytic 4.711377e+03 8.101729e-01 -3.058220e+05 -1.677249e+03 2.190400e+07 -1.472804e-04 +1.0000 H2O + 1.0000 Be+2 = BeO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -1.132865e+03 -1.646109e-01 7.473415e+04 3.983091e+02 -6.401202e+06 2.830469e-05 +2.0000 H2O + 1.0000 Be+2 = BeO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.335605e+03 -5.407788e-01 2.064135e+05 1.188723e+03 -1.646420e+07 9.668354e-05 +1.0000 H2O + 1.0000 Be+2 = BeOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -2.332077e+03 -3.530747e-01 1.538981e+05 8.266365e+02 -1.224977e+07 6.180986e-05 +1.0000 H2O + 1.0000 Bi+3 = BiO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.626404e+03 -2.523332e-01 1.110756e+05 5.773273e+02 -9.703784e+06 4.352083e-05 +2.0000 H2O + 1.0000 Bi+3 = BiO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.241054e+03 -5.170657e-01 2.117352e+05 1.154068e+03 -1.810152e+07 9.060760e-05 +1.0000 H2O + 1.0000 Bi+3 = BiOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -8.706447e+02 -1.338328e-01 5.959082e+04 3.082164e+02 -5.022713e+06 2.314082e-05 +1.0000 H+ + 1.0000 HCO3- = CO2 + 1.0000 H2O + -CO2_llnl_gamma + -analytic 1.913723e+03 3.165203e-01 -1.249043e+05 -6.819874e+02 9.832662e+06 -5.641340e-05 +1.0000 HCO3- = CO3-2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.155870e+03 -1.999383e-01 7.216871e+04 4.130514e+02 -5.506701e+06 3.617668e-05 +1.0000 HCO3- + 1.0000 Ca+2 = Ca(HCO3)+ + -llnl_gamma 4.00 + -analytic 1.238187e+03 2.151818e-01 -7.851926e+04 -4.447901e+02 5.947960e+06 -3.889534e-05 +1.0000 Ca+2 + 1.0000 H2O + 1.0000 SiO2 = Ca(HSiO3)+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 3.648957e+01 4.987480e-03 -4.074305e+03 -1.383298e+01 1.568370e+05 -1.016930e-06 +1.0000 Ca+2 + 1.0000 H2AsO4- = CaAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 2.832123e+03 4.321587e-01 -1.870806e+05 -1.006319e+03 1.375099e+07 -7.646984e-05 +1.0000 HCO3- + 1.0000 Ca+2 = CaCO3 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.456881e+03 2.407405e-01 -9.144466e+04 -5.240083e+02 6.527475e+06 -4.352991e-05 +1.0000 Cl- + 1.0000 Ca+2 = CaCl+ + -llnl_gamma 4.00 + -analytic 1.353733e+03 2.316243e-01 -8.646027e+04 -4.858502e+02 6.552948e+06 -4.170979e-05 +2.0000 Cl- + 1.0000 Ca+2 = CaCl2 + -llnl_gamma 3.00 + -analytic 3.135821e+03 5.264955e-01 -2.003450e+05 -1.124698e+03 1.529200e+07 -9.453436e-05 +1.0000 F- + 1.0000 Ca+2 = CaF+ + -llnl_gamma 4.00 + -analytic 1.213342e+03 2.112787e-01 -7.689720e+04 -4.359877e+02 5.792912e+06 -3.820957e-05 +1.0000 Ca+2 + 1.0000 H2AsO3- = CaH2AsO3+ + -llnl_gamma 4.00 + -analytic 1.271049e+03 2.156447e-01 -7.975728e+04 -4.563384e+02 5.986428e+06 -3.894846e-05 +1.0000 Ca+2 + 1.0000 H2AsO4- = CaH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.221798e+03 2.097961e-01 -7.659059e+04 -4.390180e+02 5.716985e+06 -3.799361e-05 +1.0000 Ca+2 + 1.0000 H2AsO4- = CaHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.442529e+03 2.402739e-01 -9.033516e+04 -5.189991e+02 6.567481e+06 -4.342437e-05 +1.0000 H2O + 1.0000 Ca+2 = CaOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -5.263315e+02 -7.805387e-02 3.251370e+04 1.857748e+02 -3.019800e+06 1.348073e-05 +1.0000 SO4-2 + 1.0000 Ca+2 = CaSO4 + -llnl_gamma 3.00 + -analytic 2.897936e+03 4.813164e-01 -1.828013e+05 -1.038443e+03 1.361309e+07 -8.665114e-05 +1.0000 Cl- + 1.0000 Cd+2 = CdCl+ + -llnl_gamma 4.00 + -analytic 1.376819e+03 2.348225e-01 -8.748747e+04 -4.939076e+02 6.696878e+06 -4.228983e-05 +2.0000 Cl- + 1.0000 Cd+2 = CdCl2 + -llnl_gamma 3.00 + -analytic 3.132598e+03 5.258986e-01 -2.002082e+05 -1.122619e+03 1.537933e+07 -9.437130e-05 +3.0000 Cl- + 1.0000 Cd+2 = CdCl3- + -llnl_gamma 4.00 + -analytic 3.004463e+03 5.116105e-01 -1.926165e+05 -1.078047e+03 1.500600e+07 -9.178543e-05 +4.0000 Cl- + 1.0000 Cd+2 = CdCl4-2 + -llnl_gamma 4.00 + -analytic 3.249563e+03 5.527910e-01 -2.096244e+05 -1.166433e+03 1.660253e+07 -9.890522e-05 +1.0000 F- + 1.0000 Cd+2 = CdF+ + -llnl_gamma 4.00 + -analytic 1.304742e+03 2.234517e-01 -8.292587e+04 -4.681543e+02 6.274715e+06 -4.030633e-05 +2.0000 F- + 1.0000 Cd+2 = CdF2 + -llnl_gamma 3.00 + -analytic 2.218832e+03 3.896079e-01 -1.382600e+05 -7.997151e+02 1.033393e+07 -7.080027e-05 +1.0000 H2O + 1.0000 Cd+2 = CdO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -4.980498e+02 -7.344310e-02 3.031186e+04 1.743803e+02 -3.096546e+06 1.250219e-05 +2.0000 H2O + 1.0000 Cd+2 = CdO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.425399e+03 -5.605648e-01 2.106881e+05 1.221077e+03 -1.720941e+07 1.000957e-04 +1.0000 H2O + 1.0000 Cd+2 = CdOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -3.548195e+02 -5.303151e-02 2.178871e+04 1.250227e+02 -2.011662e+06 9.187824e-06 +1.0000 Ce+3 + 1.0000 Br- = CeBr+2 + -llnl_gamma 4.50 + -analytic 9.691310e+02 1.746458e-01 -6.054144e+04 -3.497038e+02 4.508347e+06 -3.187390e-05 +1.0000 HCO3- + 1.0000 Ce+3 = CeCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.051227e+03 3.284006e-01 -1.306255e+05 -7.344103e+02 9.822700e+06 -5.853135e-05 +1.0000 Cl- + 1.0000 Ce+3 = CeCl+2 + -llnl_gamma 4.50 + -analytic 8.297032e+02 1.544806e-01 -5.151563e+04 -2.998821e+02 3.736873e+06 -2.840551e-05 +2.0000 Cl- + 1.0000 Ce+3 = CeCl2+ + -llnl_gamma 4.00 + -analytic 2.117544e+03 3.714013e-01 -1.324714e+05 -7.623666e+02 9.724476e+06 -6.760130e-05 +3.0000 Cl- + 1.0000 Ce+3 = CeCl3 + -llnl_gamma 3.00 + -analytic 3.777826e+03 6.395357e-01 -2.371302e+05 -1.357259e+03 1.752672e+07 -1.156907e-04 +4.0000 Cl- + 1.0000 Ce+3 = CeCl4- + -llnl_gamma 4.00 + -analytic 3.881952e+03 6.481996e-01 -2.421663e+05 -1.395071e+03 1.782134e+07 -1.172110e-04 +1.0000 ClO4- + 1.0000 Ce+3 = CeClO4+2 + -llnl_gamma 4.50 + -analytic 1.183876e+03 2.050688e-01 -7.419793e+04 -4.270448e+02 5.901760e+06 -3.694352e-05 +1.0000 F- + 1.0000 Ce+3 = CeF+2 + -llnl_gamma 4.50 + -analytic 1.350801e+02 5.026634e-02 -4.232669e+03 -5.254623e+01 -1.283434e+05 -1.039721e-05 +2.0000 F- + 1.0000 Ce+3 = CeF2+ + -llnl_gamma 4.00 + -analytic 1.344842e+03 2.547958e-01 -7.915012e+04 -4.869817e+02 5.432962e+06 -4.740107e-05 +3.0000 F- + 1.0000 Ce+3 = CeF3 + -llnl_gamma 3.00 + -analytic 2.407260e+03 4.344777e-01 -1.421731e+05 -8.707398e+02 9.931189e+06 -8.023877e-05 +4.0000 F- + 1.0000 Ce+3 = CeF4- + -llnl_gamma 4.00 + -analytic 4.175780e+03 6.910133e-01 -2.589717e+05 -1.497494e+03 1.929884e+07 -1.244527e-04 +1.0000 Ce+3 + 1.0000 HPO4-2 + 1.0000 H+ = CeH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.291497e+03 3.987421e-01 -1.443625e+05 -8.217975e+02 1.101229e+07 -7.216104e-05 +1.0000 HCO3- + 1.0000 Ce+3 = CeHCO3+2 + -llnl_gamma 4.50 + -analytic 5.342689e+02 1.104763e-01 -3.165908e+04 -1.948623e+02 2.204997e+06 -2.076551e-05 +1.0000 IO3- + 1.0000 Ce+3 = CeIO3+2 + -llnl_gamma 4.50 + -analytic 1.120892e+03 1.967586e-01 -7.039025e+04 -4.037781e+02 5.446123e+06 -3.562513e-05 +1.0000 NO3- + 1.0000 Ce+3 = CeNO3+2 + -llnl_gamma 4.50 + -analytic 1.198860e+03 2.072865e-01 -7.563012e+04 -4.317168e+02 5.923310e+06 -3.735444e-05 +1.0000 H2O + 1.0000 Ce+3 = CeO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.789245e+03 -2.701638e-01 1.164762e+05 6.348084e+02 -1.026138e+07 4.662731e-05 +2.0000 H2O + 1.0000 Ce+3 = CeO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.563087e+03 -5.584291e-01 2.262218e+05 1.267976e+03 -1.945542e+07 9.785359e-05 +2.0000 H2O + 1.0000 Ce+3 = CeO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.654133e+03 -2.593868e-01 1.063276e+05 5.881188e+02 -1.009890e+07 4.464267e-05 +1.0000 H2O + 1.0000 Ce+3 = CeOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.447001e+03 -2.170179e-01 9.425138e+04 5.136508e+02 -7.984715e+06 3.760027e-05 +1.0000 SO4-2 + 1.0000 Ce+3 = CeSO4+ + -llnl_gamma 4.00 + -analytic 2.148849e+03 3.691544e-01 -1.348546e+05 -7.722029e+02 9.515556e+06 -6.727044e-05 +1.0000 Co+2 + 1.0000 H2AsO4- = CoAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 3.715750e+03 5.619029e-01 -2.460704e+05 -1.319104e+03 1.849293e+07 -9.873979e-05 +1.0000 Co+2 + 1.0000 Cl- = CoCl+ + -llnl_gamma 4.00 + -analytic 1.238141e+03 2.137359e-01 -7.808361e+04 -4.451092e+02 5.879889e+06 -3.865037e-05 +1.0000 F- + 1.0000 Co+2 = CoF+ + -llnl_gamma 4.00 + -analytic 1.211336e+03 2.098821e-01 -7.593660e+04 -4.355201e+02 5.642040e+06 -3.803728e-05 +1.0000 Co+2 + 1.0000 H2AsO4- = CoH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.056437e+03 1.816308e-01 -6.569368e+04 -3.803264e+02 4.845738e+06 -3.301102e-05 +1.0000 Co+2 + 1.0000 H2AsO4- = CoHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 9.850681e+02 1.712258e-01 -5.914194e+04 -3.571876e+02 4.059510e+06 -3.146542e-05 +1.0000 H2O + 1.0000 Co+2 = CoO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -9.873922e+02 -1.432280e-01 6.389092e+04 3.468536e+02 -5.707541e+06 2.454628e-05 +2.0000 H2O + 1.0000 Co+2 = CoO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.450064e+03 -5.602916e-01 2.119404e+05 1.229563e+03 -1.717632e+07 1.000838e-04 +1.0000 H2O + 1.0000 Co+2 = CoOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -6.174198e+02 -9.025841e-02 3.906900e+04 2.180227e+02 -3.378863e+06 1.564266e-05 +1.0000 H2O + 1.0000 Co+3 = CoOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.783100e+03 -2.661355e-01 1.195310e+05 6.323129e+02 -9.818371e+06 4.601679e-05 +2.0000 H+ + 2.0000 CrO4-2 = Cr2O7-2 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 3.544942e+03 5.863142e-01 -2.275981e+05 -1.264013e+03 1.748114e+07 -1.049460e-04 +1.0000 H2O + 1.0000 Cr+3 = CrO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.836993e+03 -2.748751e-01 1.219895e+05 6.509156e+02 -1.039226e+07 4.741513e-05 +2.0000 H2O + 1.0000 Cr+3 = CrO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.422282e+03 -6.809785e-01 2.860330e+05 1.571488e+03 -2.356911e+07 1.192234e-04 +1.0000 H2O + 1.0000 Cr+3 = CrOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.200395e+03 -1.765899e-01 7.954315e+04 4.251648e+02 -6.531493e+06 3.053420e-05 +1.0000 Cs+ + 1.0000 Br- = CsBr + -llnl_gamma 3.00 + -analytic 1.941225e+03 3.096180e-01 -1.255273e+05 -6.924560e+02 9.539796e+06 -5.518458e-05 +1.0000 Cs+ + 1.0000 Cl- = CsCl + -llnl_gamma 3.00 + -analytic 1.384271e+03 2.226645e-01 -8.946281e+04 -4.939974e+02 6.771509e+06 -3.969721e-05 +1.0000 I- + 1.0000 Cs+ = CsI + -llnl_gamma 3.00 + -analytic 1.683548e+03 2.693675e-01 -1.085457e+05 -6.007949e+02 8.289928e+06 -4.800565e-05 +1.0000 H2O + 1.0000 Cs+ = CsOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.409081e+02 1.440464e-02 -1.201154e+04 -5.056462e+01 4.705895e+05 -2.516076e-06 +1.0000 Cu+2 + 1.0000 H2AsO4- = CuAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 3.324874e+03 5.029313e-01 -2.190165e+05 -1.180646e+03 1.637068e+07 -8.857940e-05 +1.0000 Cu+ + 1.0000 Cl- = CuCl + -llnl_gamma 3.00 + -analytic 1.895752e+03 3.100209e-01 -1.212817e+05 -6.780148e+02 9.330857e+06 -5.541261e-05 +1.0000 Cu+2 + 1.0000 Cl- = CuCl+ + -llnl_gamma 4.00 + -analytic 1.073697e+03 1.899846e-01 -6.709449e+04 -3.869666e+02 4.997225e+06 -3.457765e-05 +1.0000 Cu+2 + 2.0000 Cl- = CuCl2 + -llnl_gamma 3.00 + -analytic 2.687710e+03 4.601516e-01 -1.707615e+05 -9.656618e+02 1.294392e+07 -8.300729e-05 +1.0000 Cu+ + 2.0000 Cl- = CuCl2- + -llnl_gamma 4.00 + -analytic 1.743492e+03 2.927223e-01 -1.110625e+05 -6.248446e+02 8.787721e+06 -5.232260e-05 +1.0000 Cu+2 + 3.0000 Cl- = CuCl3- + -llnl_gamma 4.00 + -analytic 2.759200e+03 4.761635e-01 -1.770162e+05 -9.919397e+02 1.367474e+07 -8.570469e-05 +1.0000 Cu+ + 3.0000 Cl- = CuCl3-2 + -llnl_gamma 4.00 + -analytic 1.722543e+03 2.953901e-01 -1.104913e+05 -6.185232e+02 9.025834e+06 -5.272078e-05 +1.0000 Cu+2 + 4.0000 Cl- = CuCl4-2 + -llnl_gamma 4.00 + -analytic 3.276477e+03 5.582150e-01 -2.128940e+05 -1.176842e+03 1.681814e+07 -9.983811e-05 +1.0000 F- + 1.0000 Cu+2 = CuF+ + -llnl_gamma 4.00 + -analytic 1.045233e+03 1.852791e-01 -6.488799e+04 -3.765907e+02 4.797737e+06 -3.375636e-05 +1.0000 Cu+2 + 1.0000 H2AsO3- = CuH2AsO3+ + -llnl_gamma 4.00 + -analytic 9.566140e+02 1.662606e-01 -5.651529e+04 -3.451497e+02 4.229390e+06 -3.040960e-05 +1.0000 Cu+2 + 1.0000 H2AsO4- = CuH2AsO4+ + -llnl_gamma 4.00 + -analytic 9.451341e+02 1.649551e-01 -5.778278e+04 -3.408382e+02 4.240989e+06 -3.012413e-05 +1.0000 Cu+2 + 1.0000 H2AsO4- = CuHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 9.901522e+02 1.708770e-01 -5.926166e+04 -3.588121e+02 4.089492e+06 -3.137693e-05 +1.0000 H2O + 1.0000 Cu+2 = CuO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -2.932156e+03 -4.529470e-01 1.911276e+05 1.040552e+03 -1.539308e+07 7.980593e-05 +2.0000 H2O + 1.0000 Cu+2 = CuO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.774007e+03 -6.122880e-01 2.358346e+05 1.344575e+03 -1.910935e+07 1.090518e-04 +1.0000 H2O + 1.0000 Cu+2 = CuOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -7.016393e+02 -1.048149e-01 4.576611e+04 2.478666e+02 -3.915503e+06 1.814839e-05 +1.0000 HCO3- + 1.0000 Dy+3 = DyCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.436412e+03 3.847047e-01 -1.561803e+05 -8.707014e+02 1.186940e+07 -6.820968e-05 +1.0000 Dy+3 + 1.0000 Cl- = DyCl+2 + -llnl_gamma 4.50 + -analytic 9.521135e+02 1.726542e-01 -5.971930e+04 -3.432422e+02 4.400907e+06 -3.154971e-05 +1.0000 Dy+3 + 2.0000 Cl- = DyCl2+ + -llnl_gamma 4.00 + -analytic 2.281886e+03 3.971650e-01 -1.440420e+05 -8.205383e+02 1.074006e+07 -7.200456e-05 +1.0000 Dy+3 + 3.0000 Cl- = DyCl3 + -llnl_gamma 3.00 + -analytic 3.609081e+03 6.193611e-01 -2.261601e+05 -1.298271e+03 1.677534e+07 -1.122508e-04 +1.0000 Dy+3 + 4.0000 Cl- = DyCl4- + -llnl_gamma 4.00 + -analytic 4.210654e+03 7.048634e-01 -2.656673e+05 -1.512123e+03 1.996670e+07 -1.269876e-04 +1.0000 F- + 1.0000 Dy+3 = DyF+2 + -llnl_gamma 4.50 + -analytic 1.351465e+02 5.002337e-02 -4.195684e+03 -5.236355e+01 -1.278710e+05 -1.035092e-05 +2.0000 F- + 1.0000 Dy+3 = DyF2+ + -llnl_gamma 4.00 + -analytic 1.364603e+03 2.591461e-01 -8.078465e+04 -4.937294e+02 5.632805e+06 -4.812241e-05 +3.0000 F- + 1.0000 Dy+3 = DyF3 + -llnl_gamma 3.00 + -analytic 2.245811e+03 4.146417e-01 -1.318445e+05 -8.136244e+02 9.245924e+06 -7.678791e-05 +4.0000 F- + 1.0000 Dy+3 = DyF4- + -llnl_gamma 4.00 + -analytic 4.720336e+03 7.798200e-01 -2.969252e+05 -1.690362e+03 2.259934e+07 -1.396971e-04 +1.0000 Dy+3 + 1.0000 HPO4-2 + 1.0000 H+ = DyH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.466707e+03 4.252662e-01 -1.559626e+05 -8.840923e+02 1.193416e+07 -7.679332e-05 +1.0000 HCO3- + 1.0000 Dy+3 = DyHCO3+2 + -llnl_gamma 4.50 + -analytic 6.646502e+02 1.294143e-01 -4.054961e+04 -2.409843e+02 2.942927e+06 -2.399857e-05 +1.0000 NO3- + 1.0000 Dy+3 = DyNO3+2 + -llnl_gamma 4.50 + -analytic 1.489057e+03 2.516464e-01 -9.489646e+04 -5.350910e+02 7.427082e+06 -4.513474e-05 +1.0000 H2O + 1.0000 Dy+3 = DyO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.792274e+03 -2.719601e-01 1.168760e+05 6.359218e+02 -1.026990e+07 4.698124e-05 +2.0000 H2O + 1.0000 Dy+3 = DyO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.745594e+03 -5.867806e-01 2.396538e+05 1.332824e+03 -2.031622e+07 1.029000e-04 +2.0000 H2O + 1.0000 Dy+3 = DyO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.778809e+03 -2.771413e-01 1.152595e+05 6.319284e+02 -1.074958e+07 4.771010e-05 +1.0000 H2O + 1.0000 Dy+3 = DyOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.410295e+03 -2.121959e-01 9.232845e+04 5.004909e+02 -7.832618e+06 3.673589e-05 +1.0000 SO4-2 + 1.0000 Dy+3 = DySO4+ + -llnl_gamma 4.00 + -analytic 2.223003e+03 3.791549e-01 -1.372788e+05 -7.983714e+02 9.859939e+06 -6.901234e-05 +1.0000 HCO3- + 1.0000 Er+3 = ErCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.688899e+03 4.220319e-01 -1.733189e+05 -9.599381e+02 1.326196e+07 -7.458839e-05 +1.0000 Er+3 + 1.0000 Cl- = ErCl+2 + -llnl_gamma 4.50 + -analytic 1.014635e+03 1.813380e-01 -6.390613e+04 -3.653035e+02 4.740644e+06 -3.302732e-05 +1.0000 Er+3 + 2.0000 Cl- = ErCl2+ + -llnl_gamma 4.00 + -analytic 2.396364e+03 4.134973e-01 -1.513432e+05 -8.612249e+02 1.129086e+07 -7.486520e-05 +1.0000 Er+3 + 3.0000 Cl- = ErCl3 + -llnl_gamma 3.00 + -analytic 3.544458e+03 6.076808e-01 -2.212099e+05 -1.275584e+03 1.634360e+07 -1.102209e-04 +1.0000 Er+3 + 4.0000 Cl- = ErCl4- + -llnl_gamma 4.00 + -analytic 4.544058e+03 7.508995e-01 -2.874463e+05 -1.630190e+03 2.167696e+07 -1.348926e-04 +1.0000 F- + 1.0000 Er+3 = ErF+2 + -llnl_gamma 4.50 + -analytic 1.308308e+02 4.829624e-02 -4.104845e+03 -5.052305e+01 -1.222693e+05 -9.981734e-06 +2.0000 F- + 1.0000 Er+3 = ErF2+ + -llnl_gamma 4.00 + -analytic 1.389141e+03 2.615892e-01 -8.225371e+04 -5.022704e+02 5.724410e+06 -4.854266e-05 +3.0000 F- + 1.0000 Er+3 = ErF3 + -llnl_gamma 3.00 + -analytic 2.177714e+03 4.023331e-01 -1.267928e+05 -7.894488e+02 8.794247e+06 -7.465164e-05 +4.0000 F- + 1.0000 Er+3 = ErF4- + -llnl_gamma 4.00 + -analytic 5.056549e+03 8.264264e-01 -3.188919e+05 -1.809234e+03 2.429623e+07 -1.476797e-04 +1.0000 Er+3 + 1.0000 HPO4-2 + 1.0000 H+ = ErH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.588871e+03 4.426208e-01 -1.642294e+05 -9.272272e+02 1.261281e+07 -7.973615e-05 +1.0000 HCO3- + 1.0000 Er+3 = ErHCO3+2 + -llnl_gamma 4.50 + -analytic 6.951189e+02 1.338450e-01 -4.233439e+04 -2.519369e+02 3.073347e+06 -2.479856e-05 +1.0000 NO3- + 1.0000 Er+3 = ErNO3+2 + -llnl_gamma 4.50 + -analytic 1.649855e+03 2.753538e-01 -1.055254e+05 -5.921818e+02 8.281122e+06 -4.923051e-05 +1.0000 H2O + 1.0000 Er+3 = ErO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.795721e+03 -2.718049e-01 1.168956e+05 6.371433e+02 -1.023306e+07 4.696771e-05 +2.0000 H2O + 1.0000 Er+3 = ErO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.864840e+03 -6.033682e-01 2.476289e+05 1.374962e+03 -2.088287e+07 1.057840e-04 +2.0000 H2O + 1.0000 Er+3 = ErO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.879387e+03 -2.905332e-01 1.219609e+05 6.673588e+02 -1.123234e+07 5.002840e-05 +1.0000 H2O + 1.0000 Er+3 = ErOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.386759e+03 -2.080049e-01 9.051962e+04 4.921700e+02 -7.655536e+06 3.602121e-05 +1.0000 SO4-2 + 1.0000 Er+3 = ErSO4+ + -llnl_gamma 4.00 + -analytic 2.282123e+03 3.877173e-01 -1.415424e+05 -8.191980e+02 1.020008e+07 -7.046343e-05 +1.0000 HCO3- + 1.0000 Eu+3 = EuCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.414150e+03 3.814155e-01 -1.546925e+05 -8.628058e+02 1.173972e+07 -6.766675e-05 +1.0000 Eu+2 + 1.0000 Cl- = EuCl+ + -llnl_gamma 4.00 + -analytic 1.401114e+03 2.422547e-01 -9.060420e+04 -5.023932e+02 6.959741e+06 -4.355942e-05 +1.0000 Eu+3 + 1.0000 Cl- = EuCl+2 + -llnl_gamma 4.50 + -analytic 1.033917e+03 1.838264e-01 -6.520113e+04 -3.720350e+02 4.833209e+06 -3.345818e-05 +1.0000 Eu+2 + 2.0000 Cl- = EuCl2 + -llnl_gamma 3.00 + -analytic 3.316279e+03 5.588403e-01 -2.149926e+05 -1.186887e+03 1.661400e+07 -1.000824e-04 +1.0000 Eu+3 + 2.0000 Cl- = EuCl2+ + -llnl_gamma 4.00 + -analytic 2.311355e+03 4.000352e-01 -1.454086e+05 -8.310384e+02 1.076513e+07 -7.256046e-05 +1.0000 Eu+3 + 3.0000 Cl- = EuCl3 + -llnl_gamma 3.00 + -analytic 3.792126e+03 6.424811e-01 -2.379020e+05 -1.362696e+03 1.761606e+07 -1.162326e-04 +1.0000 Eu+2 + 3.0000 Cl- = EuCl3- + -llnl_gamma 4.00 + -analytic 3.349240e+03 5.753638e-01 -2.181344e+05 -1.199823e+03 1.708258e+07 -1.030315e-04 +1.0000 Eu+3 + 4.0000 Cl- = EuCl4- + -llnl_gamma 4.00 + -analytic 4.191374e+03 6.956773e-01 -2.631586e+05 -1.504939e+03 1.958184e+07 -1.254088e-04 +1.0000 Eu+2 + 4.0000 Cl- = EuCl4-2 + -llnl_gamma 4.00 + -analytic 3.018341e+03 5.336923e-01 -1.977095e+05 -1.083160e+03 1.579153e+07 -9.566968e-05 +1.0000 F- + 1.0000 Eu+2 = EuF+ + -llnl_gamma 4.00 + -analytic 1.126254e+03 2.005185e-01 -7.239269e+04 -4.051646e+02 5.437536e+06 -3.634225e-05 +1.0000 F- + 1.0000 Eu+3 = EuF+2 + -llnl_gamma 4.50 + -analytic 2.863979e+02 7.111824e-02 -1.457673e+04 -1.056508e+02 7.129902e+05 -1.391969e-05 +2.0000 F- + 1.0000 Eu+2 = EuF2 + -llnl_gamma 3.00 + -analytic 2.408184e+03 4.231074e-01 -1.539614e+05 -8.662409e+02 1.163329e+07 -7.655933e-05 +2.0000 F- + 1.0000 Eu+3 = EuF2+ + -llnl_gamma 4.00 + -analytic 1.450200e+03 2.702887e-01 -8.605808e+04 -5.241662e+02 5.978818e+06 -5.009884e-05 +3.0000 F- + 1.0000 Eu+3 = EuF3 + -llnl_gamma 3.00 + -analytic 2.435641e+03 4.388325e-01 -1.440945e+05 -8.806316e+02 1.012422e+07 -8.095077e-05 +3.0000 F- + 1.0000 Eu+2 = EuF3- + -llnl_gamma 4.00 + -analytic 2.645661e+03 4.665558e-01 -1.719176e+05 -9.509653e+02 1.337968e+07 -8.397198e-05 +4.0000 F- + 1.0000 Eu+3 = EuF4- + -llnl_gamma 4.00 + -analytic 4.582823e+03 7.530485e-01 -2.865216e+05 -1.641553e+03 2.158015e+07 -1.351225e-04 +4.0000 F- + 1.0000 Eu+2 = EuF4-2 + -llnl_gamma 4.00 + -analytic 3.638403e+03 6.242659e-01 -2.397364e+05 -1.304640e+03 1.923025e+07 -1.112007e-04 +1.0000 Eu+3 + 1.0000 HPO4-2 + 1.0000 H+ = EuH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.485092e+03 4.274226e-01 -1.569670e+05 -8.905872e+02 1.198032e+07 -7.718286e-05 +1.0000 HCO3- + 1.0000 Eu+3 = EuHCO3+2 + -llnl_gamma 4.50 + -analytic 7.271039e+02 1.381213e-01 -4.461488e+04 -2.630524e+02 3.238163e+06 -2.552604e-05 +1.0000 NO3- + 1.0000 Eu+3 = EuNO3+2 + -llnl_gamma 4.50 + -analytic 1.457294e+03 2.459987e-01 -9.249197e+04 -5.236684e+02 7.225445e+06 -4.414901e-05 +1.0000 H2O + 1.0000 Eu+3 = EuO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.713246e+03 -2.593678e-01 1.116229e+05 6.078138e+02 -9.880067e+06 4.474026e-05 +2.0000 H2O + 1.0000 Eu+3 = EuO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.595511e+03 -5.639891e-01 2.294316e+05 1.279606e+03 -1.955872e+07 9.889306e-05 +2.0000 H2O + 1.0000 Eu+3 = EuO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -9.375688e+02 -1.455020e-01 5.999211e+04 3.325466e+02 -6.490742e+06 2.436831e-05 +1.0000 H2O + 1.0000 Eu+3 = EuOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.302253e+03 -1.960809e-01 8.483628e+04 4.623937e+02 -7.225262e+06 3.396895e-05 +1.0000 SO4-2 + 1.0000 Eu+3 = EuSO4+ + -llnl_gamma 4.00 + -analytic 2.299385e+03 3.899172e-01 -1.427274e+05 -8.251372e+02 1.032086e+07 -7.081087e-05 +1.0000 Fe+3 + 1.0000 H2AsO4- = FeAsO4 + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -4.026981e+02 -4.202920e-02 3.622302e+04 1.345888e+02 -4.028095e+06 5.266020e-06 +1.0000 Fe+2 + 1.0000 H2AsO4- = FeAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 3.489158e+03 5.283485e-01 -2.307632e+05 -1.238808e+03 1.727613e+07 -9.299043e-05 +1.0000 Fe+2 + 1.0000 Cl- = FeCl+ + -llnl_gamma 4.00 + -analytic 1.292068e+03 2.222580e-01 -8.205264e+04 -4.642234e+02 6.201178e+06 -4.013323e-05 +1.0000 Fe+3 + 1.0000 Cl- = FeCl+2 + -llnl_gamma 4.50 + -analytic 9.261142e+02 1.665922e-01 -5.695914e+04 -3.341498e+02 4.170737e+06 -3.049574e-05 +1.0000 Fe+2 + 2.0000 Cl- = FeCl2 + -llnl_gamma 3.00 + -analytic 2.784582e+03 4.712931e-01 -1.812452e+05 -9.965498e+02 1.331418e+07 -8.494867e-05 +1.0000 F- + 1.0000 Fe+2 = FeF+ + -llnl_gamma 4.00 + -analytic 1.251075e+03 2.150013e-01 -7.888664e+04 -4.492479e+02 5.923483e+06 -3.884390e-05 +1.0000 F- + 1.0000 Fe+3 = FeF+2 + -llnl_gamma 4.50 + -analytic -1.304212e+02 7.670923e-03 1.435293e+04 4.204195e+01 -1.637584e+06 -2.985911e-06 +1.0000 Fe+3 + 1.0000 H2AsO3- = FeH2AsO3+2 + -llnl_gamma 4.50 + -analytic 9.835943e+02 1.690047e-01 -5.888194e+04 -3.540772e+02 4.453733e+06 -3.079916e-05 +1.0000 Fe+2 + 1.0000 H2AsO4- = FeH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.066266e+03 1.835130e-01 -6.559654e+04 -3.838509e+02 4.892538e+06 -3.336539e-05 +1.0000 Fe+3 + 1.0000 H2AsO4- = FeH2AsO4+2 + -llnl_gamma 4.50 + -analytic 9.785364e+02 1.693944e-01 -5.949718e+04 -3.524456e+02 4.443830e+06 -3.090001e-05 +1.0000 Fe+2 + 1.0000 H2AsO4- = FeHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.047690e+03 1.806355e-01 -6.326247e+04 -3.793459e+02 4.404568e+06 -3.310263e-05 +1.0000 Fe+3 + 1.0000 H2AsO4- = FeHAsO4+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 1.019477e+03 1.692933e-01 -5.983277e+04 -3.674656e+02 4.114231e+06 -3.098551e-05 +1.0000 H2O + 1.0000 Fe+2 = FeO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -8.491975e+02 -1.241673e-01 5.350228e+04 2.987326e+02 -4.924771e+06 2.132449e-05 +1.0000 H2O + 1.0000 Fe+3 = FeO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.961676e+03 -2.961718e-01 1.322618e+05 6.953512e+02 -1.120814e+07 5.110116e-05 +2.0000 H2O + 1.0000 Fe+3 = FeO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.262323e+03 -6.619208e-01 2.776887e+05 1.515397e+03 -2.292864e+07 1.159486e-04 +1.0000 H2O + 1.0000 Fe+2 = FeOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -4.925361e+02 -7.314033e-02 3.096490e+04 1.739100e+02 -2.705521e+06 1.272169e-05 +1.0000 H2O + 1.0000 Fe+3 = FeOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.504095e+03 -2.259513e-01 1.006699e+05 5.334946e+02 -8.314001e+06 3.911989e-05 +1.0000 H2O + 1.0000 Ga+3 = GaO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.785998e+03 -2.665116e-01 1.191986e+05 6.328438e+02 -1.005912e+07 4.598745e-05 +2.0000 H2O + 1.0000 Ga+3 = GaO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.452768e+03 -6.845671e-01 2.907548e+05 1.582278e+03 -2.364472e+07 1.198770e-04 +1.0000 H2O + 1.0000 Ga+3 = GaOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -3.494314e+02 -4.577324e-02 2.220593e+04 1.227365e+02 -1.721332e+06 7.960570e-06 +1.0000 HCO3- + 1.0000 Gd+3 = GdCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.051107e+03 3.272507e-01 -1.301887e+05 -7.343517e+02 9.770070e+06 -5.832520e-05 +1.0000 Gd+3 + 1.0000 Cl- = GdCl+2 + -llnl_gamma 4.50 + -analytic 8.566771e+02 1.578118e-01 -5.314518e+04 -3.094105e+02 3.852595e+06 -2.899110e-05 +1.0000 Gd+3 + 2.0000 Cl- = GdCl2+ + -llnl_gamma 4.00 + -analytic 2.128578e+03 3.729112e-01 -1.332469e+05 -7.662265e+02 9.793708e+06 -6.784840e-05 +1.0000 Gd+3 + 3.0000 Cl- = GdCl3 + -llnl_gamma 3.00 + -analytic 3.763801e+03 6.387467e-01 -2.362647e+05 -1.352425e+03 1.747581e+07 -1.155887e-04 +1.0000 Gd+3 + 4.0000 Cl- = GdCl4- + -llnl_gamma 4.00 + -analytic 3.896227e+03 6.523366e-01 -2.437466e+05 -1.400069e+03 1.802224e+07 -1.178905e-04 +1.0000 F- + 1.0000 Gd+3 = GdF+2 + -llnl_gamma 4.50 + -analytic 1.729191e+02 5.465239e-02 -6.704700e+03 -6.572049e+01 8.430274e+04 -1.109801e-05 +2.0000 F- + 1.0000 Gd+3 = GdF2+ + -llnl_gamma 4.00 + -analytic 1.378675e+03 2.597794e-01 -8.122196e+04 -4.989167e+02 5.617419e+06 -4.826050e-05 +3.0000 F- + 1.0000 Gd+3 = GdF3 + -llnl_gamma 3.00 + -analytic 2.389955e+03 4.331431e-01 -1.407952e+05 -8.647180e+02 9.861725e+06 -8.003055e-05 +4.0000 F- + 1.0000 Gd+3 = GdF4- + -llnl_gamma 4.00 + -analytic 4.152381e+03 6.898731e-01 -2.575038e+05 -1.489273e+03 1.926979e+07 -1.242543e-04 +1.0000 Gd+3 + 1.0000 HPO4-2 + 1.0000 H+ = GdH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.310082e+03 4.007477e-01 -1.455004e+05 -8.283421e+02 1.108335e+07 -7.249625e-05 +1.0000 HCO3- + 1.0000 Gd+3 = GdHCO3+2 + -llnl_gamma 4.50 + -analytic 5.914433e+02 1.172537e-01 -3.580492e+04 -2.147120e+02 2.558711e+06 -2.182428e-05 +1.0000 NO3- + 1.0000 Gd+3 = GdNO3+2 + -llnl_gamma 4.50 + -analytic 1.183851e+03 2.048003e-01 -7.448710e+04 -4.265633e+02 5.775587e+06 -3.697476e-05 +1.0000 H2O + 1.0000 Gd+3 = GdO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.779330e+03 -2.702370e-01 1.161199e+05 6.313657e+02 -1.025803e+07 4.665217e-05 +2.0000 H2O + 1.0000 Gd+3 = GdO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.556303e+03 -5.588560e-01 2.273631e+05 1.265618e+03 -1.947281e+07 9.792917e-05 +2.0000 H2O + 1.0000 Gd+3 = GdO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.645544e+03 -2.594035e-01 1.063753e+05 5.850731e+02 -1.011693e+07 4.463438e-05 +1.0000 H2O + 1.0000 Gd+3 = GdOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.457712e+03 -2.197243e-01 9.559326e+04 5.173577e+02 -8.125841e+06 3.803163e-05 +1.0000 SO4-2 + 1.0000 Gd+3 = GdSO4+ + -llnl_gamma 4.00 + -analytic 2.145982e+03 3.674273e-01 -1.343348e+05 -7.710610e+02 9.457493e+06 -6.695329e-05 +2.0000 HPO4-2 + 2.0000 H+ = H2P2O7-2 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 2.530712e+03 4.365953e-01 -1.622811e+05 -9.036810e+02 1.232795e+07 -7.876563e-05 +1.0000 HPO4-2 + 1.0000 H+ = H2PO4- + -llnl_gamma 4.00 + -analytic 1.254171e+03 2.136240e-01 -7.908441e+04 -4.482676e+02 5.978845e+06 -3.856888e-05 +1.0000 HS- + 1.0000 H+ = H2S + -llnl_gamma 3.00 + -analytic 2.047758e+03 3.357123e-01 -1.322239e+05 -7.304138e+02 1.036750e+07 -5.985279e-05 +1.0000 S2O3-2 + 2.0000 H+ = H2S2O3 + -llnl_gamma 3.00 + -analytic 4.454919e+03 7.207025e-01 -2.895993e+05 -1.588595e+03 2.217920e+07 -1.285522e-04 +1.0000 S2O4-2 + 2.0000 H+ = H2S2O4 + -llnl_gamma 3.00 + -analytic 4.736778e+03 7.647841e-01 -3.082180e+05 -1.688811e+03 2.366159e+07 -1.363680e-04 +2.0000 H+ + 1.0000 SeO3-2 = H2SeO3 + -llnl_gamma 3.00 + -analytic 4.408726e+03 7.169046e-01 -2.850958e+05 -1.571629e+03 2.189362e+07 -1.280680e-04 +2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -2.359537e+03 -3.708811e-01 1.514960e+05 8.409758e+02 -1.187752e+07 6.579846e-05 +1.0000 H+ + 1.0000 H2AsO4- = H3AsO4 + -llnl_gamma 3.00 + -analytic 2.713301e+03 4.326341e-01 -1.765355e+05 -9.664764e+02 1.355209e+07 -7.703043e-05 +2.0000 HPO4-2 + 3.0000 H+ = H3P2O7- + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 4.727868e+03 7.897395e-01 -3.039302e+05 -1.687432e+03 2.314250e+07 -1.417355e-04 +1.0000 H2PO2- + 1.0000 H+ = H3PO2 + -llnl_gamma 3.00 + -analytic 2.458786e+03 3.918452e-01 -1.598303e+05 -8.760265e+02 1.227480e+07 -6.973475e-05 +1.0000 H2PO3- + 1.0000 H+ = H3PO3 + -llnl_gamma 3.00 + -analytic 2.674509e+03 4.258739e-01 -1.736138e+05 -9.530363e+02 1.331711e+07 -7.585586e-05 +1.0000 HPO4-2 + 2.0000 H+ = H3PO4 + -llnl_gamma 3.00 + -analytic 3.703421e+03 6.054401e-01 -2.385902e+05 -1.320769e+03 1.823635e+07 -1.083263e-04 +2.0000 H2O + 1.0000 VO2+ = H3VO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 9.232865e+01 1.578758e-02 -5.809644e+03 -3.302394e+01 1.213108e+05 -3.114927e-06 +2.0000 HPO4-2 + 4.0000 H+ = H4P2O7 + 1.0000 H2O + -llnl_gamma 3.00 + -analytic 7.907361e+03 1.294535e+00 -5.108306e+05 -2.820053e+03 3.903441e+07 -2.316337e-04 +1.0000 H+ + 1.0000 H2AsO3- = HAsO2 + 1.0000 H2O + -llnl_gamma 3.00 + -analytic 2.195000e+03 3.533473e-01 -1.405821e+05 -7.822049e+02 1.090433e+07 -6.303529e-05 +1.0000 H2AsO4- = HAsO4-2 + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -1.452228e+03 -2.426195e-01 9.222351e+04 5.186529e+02 -7.059172e+06 4.355081e-05 +2.0000 H2O + 1.0000 Be+2 = HBeO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.621656e+03 -2.575592e-01 9.884200e+04 5.765799e+02 -7.829245e+06 4.617354e-05 +2.0000 H2O + 1.0000 Bi+3 = HBiO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.484049e+03 -2.412446e-01 1.021486e+05 5.280624e+02 -9.564057e+06 4.143928e-05 +1.0000 H+ + 1.0000 BrO- = HBrO + -llnl_gamma 3.00 + -analytic 2.232020e+03 3.598370e-01 -1.435947e+05 -7.950727e+02 1.111116e+07 -6.416712e-05 +2.0000 H2O + 1.0000 Cd+2 = HCdO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.966297e+03 -3.156421e-01 1.204258e+05 6.991224e+02 -1.000109e+07 5.613970e-05 +1.0000 H+ + 1.0000 Cl- = HCl + -llnl_gamma 3.00 + -analytic 3.555621e+03 5.750849e-01 -2.303091e+05 -1.270131e+03 1.780787e+07 -1.026034e-04 +1.0000 H+ + 1.0000 ClO- = HClO + -llnl_gamma 3.00 + -analytic 2.257035e+03 3.635963e-01 -1.455505e+05 -8.039505e+02 1.123971e+07 -6.482221e-05 +1.0000 H+ + 1.0000 ClO2- = HClO2 + -llnl_gamma 3.00 + -analytic 2.730497e+03 4.387877e-01 -1.782243e+05 -9.726937e+02 1.368290e+07 -7.820108e-05 +2.0000 H2O + 1.0000 Co+2 = HCoO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.859397e+03 -2.945979e-01 1.131696e+05 6.607362e+02 -9.257664e+06 5.250722e-05 +2.0000 H2O + 1.0000 Cr+3 = HCrO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.819923e+03 -4.241924e-01 1.866160e+05 9.992278e+02 -1.600404e+07 7.319142e-05 +1.0000 H+ + 1.0000 CrO4-2 = HCrO4- + -llnl_gamma 4.00 + -analytic 1.900515e+03 3.138632e-01 -1.228019e+05 -6.773786e+02 9.439540e+06 -5.609921e-05 +2.0000 H2O + 1.0000 Cu+2 = HCuO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.967127e+03 -3.082911e-01 1.257754e+05 6.969742e+02 -1.078925e+07 5.401729e-05 +1.0000 H+ + 1.0000 F- = HF + -llnl_gamma 3.00 + -analytic 1.348359e+03 2.257516e-01 -8.656211e+04 -4.814838e+02 6.521860e+06 -4.061126e-05 +1.0000 H+ + 2.0000 F- = HF2- + -llnl_gamma 4.00 + -analytic 8.502191e+02 1.493797e-01 -5.223146e+04 -3.054170e+02 3.622328e+06 -2.743086e-05 +2.0000 H2O + 1.0000 Fe+3 = HFeO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.339407e+03 -3.575802e-01 1.567403e+05 8.297329e+02 -1.363774e+07 6.164869e-05 +2.0000 H2O + 1.0000 Fe+2 = HFeO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.209670e+03 -3.488353e-01 1.372837e+05 7.853942e+02 -1.120688e+07 6.190313e-05 +2.0000 H2O + 1.0000 Ga+3 = HGaO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.938821e+03 -4.397965e-01 1.968533e+05 1.040911e+03 -1.663595e+07 7.580997e-05 +2.0000 H2O + 1.0000 Hf+4 = HHfO2+ + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.933029e+03 -2.790577e-01 1.276664e+05 6.840845e+02 -1.047114e+07 4.836780e-05 +3.0000 H2O + 1.0000 Hf+4 = HHfO3- + 5.0000 H+ + -llnl_gamma 4.00 + -analytic -4.870567e+03 -7.432787e-01 3.190987e+05 1.729035e+03 -2.583710e+07 1.300722e-04 +2.0000 H2O + 1.0000 Hg+2 = HHgO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.115354e+03 -3.423322e-01 1.348620e+05 7.522110e+02 -1.102351e+07 6.076021e-05 +1.0000 IO- + 1.0000 H+ = HIO + -llnl_gamma 3.00 + -analytic 1.624492e+03 2.640912e-01 -1.027848e+05 -5.789988e+02 7.955823e+06 -4.721185e-05 +1.0000 IO3- + 1.0000 H+ = HIO3 + -llnl_gamma 3.00 + -analytic 2.534597e+03 4.061021e-01 -1.651836e+05 -9.033467e+02 1.268576e+07 -7.233754e-05 +2.0000 H2O + 1.0000 In+3 = HInO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.194041e+03 -3.378339e-01 1.469270e+05 7.785243e+02 -1.291564e+07 5.824040e-05 +2.0000 H2O + 1.0000 Mn+2 = HMnO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.303425e+03 -3.662244e-01 1.429557e+05 8.183328e+02 -1.187354e+07 6.490096e-05 +1.0000 H+ + 1.0000 MoO4-2 = HMoO4- + -llnl_gamma 4.00 + -analytic 1.623894e+03 2.720346e-01 -1.053326e+05 -5.795109e+02 8.170853e+06 -4.867239e-05 +1.0000 H2N2O2 = HN2O2- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -2.959552e+03 -4.723279e-01 1.911177e+05 1.054327e+03 -1.475681e+07 8.418027e-05 +1.0000 NO2- + 1.0000 H+ = HNO2 + -llnl_gamma 3.00 + -analytic 2.247247e+03 3.603051e-01 -1.452016e+05 -8.015492e+02 1.123908e+07 -6.418152e-05 +1.0000 NO3- + 1.0000 H+ = HNO3 + -llnl_gamma 3.00 + -analytic 2.586624e+03 4.140945e-01 -1.688477e+05 -9.221734e+02 1.291694e+07 -7.379455e-05 +2.0000 H2O + 1.0000 Ni+2 = HNiO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.396821e+03 -2.238623e-01 8.159565e+04 4.968242e+02 -6.586711e+06 4.037491e-05 +1.0000 H2O2 = HO2- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -2.196063e+03 -3.559814e-01 1.406613e+05 7.821420e+02 -1.095165e+07 6.352441e-05 +2.0000 HPO4-2 + 1.0000 H+ = HP2O7-3 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 1.096149e+03 1.964142e-01 -7.124824e+04 -3.914326e+02 5.408558e+06 -3.560205e-05 +1.0000 H2PO3- = HPO3-2 + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -1.528714e+03 -2.549144e-01 9.723962e+04 5.458164e+02 -7.379930e+06 4.579802e-05 +2.0000 H2O + 1.0000 Pb+2 = HPbO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.145223e+03 -3.497954e-01 1.352968e+05 7.629575e+02 -1.132475e+07 6.206511e-05 +1.0000 S2O3-2 + 1.0000 H+ = HS2O3- + -llnl_gamma 4.00 + -analytic 1.696219e+03 2.813829e-01 -1.097209e+05 -6.058407e+02 8.402461e+06 -5.033551e-05 +1.0000 S2O4-2 + 1.0000 H+ = HS2O4- + -llnl_gamma 4.00 + -analytic 1.842720e+03 3.036048e-01 -1.196849e+05 -6.576475e+02 9.243726e+06 -5.418359e-05 +1.0000 SO3-2 + 1.0000 H+ = HSO3- + -llnl_gamma 4.00 + -analytic 1.299171e+03 2.230997e-01 -8.278849e+04 -4.637955e+02 6.233909e+06 -4.028626e-05 +1.0000 SO4-2 + 1.0000 H+ = HSO4- + -llnl_gamma 4.00 + -analytic 1.546351e+03 2.587122e-01 -1.004704e+05 -5.518500e+02 7.625956e+06 -4.636133e-05 +2.0000 H2O + 1.0000 Sc+3 = HScO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.106423e+03 -3.253396e-01 1.403233e+05 7.474911e+02 -1.252101e+07 5.603584e-05 +1.0000 H+ + 1.0000 SeO3-2 = HSeO3- + -llnl_gamma 4.00 + -analytic 1.504752e+03 2.539258e-01 -9.617289e+04 -5.372261e+02 7.387102e+06 -4.561142e-05 +1.0000 H+ + 1.0000 SeO4-2 = HSeO4- + -llnl_gamma 4.00 + -analytic 1.701558e+03 2.835433e-01 -1.106387e+05 -6.073484e+02 8.447572e+06 -5.075736e-05 +1.0000 H2O + 1.0000 SiO2 = HSiO3- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -1.356322e+03 -2.321742e-01 8.463643e+04 4.856445e+02 -6.568200e+06 4.169612e-05 +2.0000 H2O + 1.0000 Sn+2 = HSnO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.177390e+03 -3.513461e-01 1.401391e+05 7.742893e+02 -1.135537e+07 6.232687e-05 +2.0000 H2O + 1.0000 Tl+3 = HTlO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.467128e+03 -2.389065e-01 1.020745e+05 5.222903e+02 -9.391601e+06 4.111282e-05 +2.0000 H2O + 1.0000 U+3 = HUO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.519097e+03 -2.420278e-01 9.916283e+04 5.405581e+02 -9.476461e+06 4.164810e-05 +2.0000 H2O + 1.0000 U+4 = HUO2+ + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -3.499344e+03 -5.242106e-01 2.353158e+05 1.240056e+03 -1.956639e+07 9.054385e-05 +3.0000 H2O + 1.0000 U+4 = HUO3- + 5.0000 H+ + -llnl_gamma 4.00 + -analytic -3.946537e+03 -6.032442e-01 2.574396e+05 1.400756e+03 -2.074307e+07 1.058928e-04 +2.0000 H2O + 1.0000 UO2+2 = HUO4- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -1.944086e+03 -3.103810e-01 1.228755e+05 6.909054e+02 -9.798966e+06 5.524522e-05 +2.0000 H2O + 1.0000 VO2+ = HVO4-2 + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -3.982931e+03 -6.271697e-01 2.522118e+05 1.420003e+03 -1.930888e+07 1.117744e-04 +1.0000 WO4-2 + 1.0000 H+ = HWO4- + -llnl_gamma 4.00 + -analytic 1.604414e+03 2.696022e-01 -1.037644e+05 -5.729713e+02 7.988261e+06 -4.831808e-05 +2.0000 H2O + 1.0000 Y+3 = HYO2 + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -2.016190e+03 -3.136424e-01 1.308828e+05 7.159990e+02 -1.198029e+07 5.412668e-05 +2.0000 H2O + 1.0000 Zn+2 = HZnO2- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.196486e+03 -3.483041e-01 1.368539e+05 7.809263e+02 -1.115234e+07 6.184897e-05 +1.0000 H2O + 1.0000 ZrO+2 = HZrO2+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 4.034988e+02 6.950930e-02 -2.886759e+04 -1.441794e+02 2.491807e+06 -1.187233e-05 +2.0000 H2O + 1.0000 ZrO+2 = HZrO3- + 3.0000 H+ + -llnl_gamma 4.00 + -analytic -2.526245e+03 -3.939511e-01 1.619996e+05 8.981465e+02 -1.281234e+07 6.973985e-05 +1.0000 H2O + 1.0000 Hf+4 = HfO+2 + 2.0000 H+ + -llnl_gamma 4.50 + -analytic -2.763291e+03 -4.134824e-01 1.854873e+05 9.797333e+02 -1.537565e+07 7.141002e-05 +2.0000 H2O + 1.0000 Hf+4 = HfO2 + 4.0000 H+ + -llnl_gamma 3.00 + -analytic -4.499190e+03 -6.615787e-01 3.020091e+05 1.590612e+03 -2.482148e+07 1.141192e-04 +1.0000 H2O + 1.0000 Hf+4 = HfOH+3 + 1.0000 H+ + -llnl_gamma 5.00 + -analytic -1.832052e+03 -2.700356e-01 1.221957e+05 6.492313e+02 -9.867525e+06 4.671447e-05 +1.0000 Hg+2 + 1.0000 Cl- = HgCl+ + -llnl_gamma 4.00 + -analytic 1.373604e+03 2.355267e-01 -8.573269e+04 -4.927589e+02 6.674858e+06 -4.242633e-05 +1.0000 Hg+2 + 2.0000 Cl- = HgCl2 + -llnl_gamma 3.00 + -analytic 3.249868e+03 5.461374e-01 -2.051342e+05 -1.163909e+03 1.604489e+07 -9.795005e-05 +1.0000 Hg+2 + 3.0000 Cl- = HgCl3- + -llnl_gamma 4.00 + -analytic 3.087502e+03 5.300096e-01 -1.954218e+05 -1.107298e+03 1.551212e+07 -9.508858e-05 +1.0000 Hg+2 + 4.0000 Cl- = HgCl4-2 + -llnl_gamma 4.00 + -analytic 3.040584e+03 5.288713e-01 -1.936199e+05 -1.091399e+03 1.571531e+07 -9.474403e-05 +1.0000 F- + 1.0000 Hg+2 = HgF+ + -llnl_gamma 4.00 + -analytic 1.202617e+03 2.093244e-01 -7.586870e+04 -4.321506e+02 5.723553e+06 -3.789099e-05 +1.0000 H2O + 1.0000 Hg+2 = HgO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -3.163982e+02 -4.904665e-02 2.252041e+04 1.105021e+02 -2.231341e+06 8.282820e-06 +1.0000 H2O + 1.0000 Hg+2 = HgOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -5.077293e+02 -7.192344e-02 3.297789e+04 1.796254e+02 -2.748001e+06 1.243873e-05 +1.0000 HCO3- + 1.0000 Ho+3 = HoCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.344155e+03 3.704464e-01 -1.501183e+05 -8.378919e+02 1.140241e+07 -6.569595e-05 +1.0000 Ho+3 + 1.0000 Cl- = HoCl+2 + -llnl_gamma 4.50 + -analytic 9.249887e+02 1.676562e-01 -5.811209e+04 -3.333911e+02 4.292368e+06 -3.060808e-05 +1.0000 Ho+3 + 2.0000 Cl- = HoCl2+ + -llnl_gamma 4.00 + -analytic 2.198216e+03 3.844286e-01 -1.380754e+05 -7.910566e+02 1.022336e+07 -6.984598e-05 +1.0000 Ho+3 + 3.0000 Cl- = HoCl3 + -llnl_gamma 3.00 + -analytic 3.582304e+03 6.140545e-01 -2.241159e+05 -1.288708e+03 1.657419e+07 -1.113275e-04 +1.0000 Ho+3 + 4.0000 Cl- = HoCl4- + -llnl_gamma 4.00 + -analytic 4.096765e+03 6.861327e-01 -2.574602e+05 -1.471813e+03 1.923608e+07 -1.237883e-04 +1.0000 F- + 1.0000 Ho+3 = HoF+2 + -llnl_gamma 4.50 + -analytic 1.097228e+02 4.557867e-02 -2.541713e+03 -4.325180e+01 -2.474622e+05 -9.531462e-06 +2.0000 F- + 1.0000 Ho+3 = HoF2+ + -llnl_gamma 4.00 + -analytic 1.331235e+03 2.537121e-01 -7.823374e+04 -4.820121e+02 5.406094e+06 -4.720941e-05 +3.0000 F- + 1.0000 Ho+3 = HoF3 + -llnl_gamma 3.00 + -analytic 2.231510e+03 4.112134e-01 -1.305672e+05 -8.085405e+02 9.117248e+06 -7.619652e-05 +4.0000 F- + 1.0000 Ho+3 = HoF4- + -llnl_gamma 4.00 + -analytic 4.575996e+03 7.565345e-01 -2.865744e+05 -1.639355e+03 2.170822e+07 -1.357208e-04 +1.0000 HPO4-2 + 1.0000 Ho+3 + 1.0000 H+ = HoH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.413232e+03 4.167057e-01 -1.524072e+05 -8.650373e+02 1.165372e+07 -7.527574e-05 +1.0000 HCO3- + 1.0000 Ho+3 = HoHCO3+2 + -llnl_gamma 4.50 + -analytic 5.795984e+02 1.166636e-01 -3.466930e+04 -2.109495e+02 2.454053e+06 -2.180562e-05 +1.0000 NO3- + 1.0000 Ho+3 = HoNO3+2 + -llnl_gamma 4.50 + -analytic 1.430376e+03 2.420103e-01 -9.113198e+04 -5.140631e+02 7.142035e+06 -4.340124e-05 +1.0000 H2O + 1.0000 Ho+3 = HoO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.852837e+03 -2.805995e-01 1.210989e+05 6.572415e+02 -1.062174e+07 4.843628e-05 +2.0000 H2O + 1.0000 Ho+3 = HoO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.751798e+03 -5.881478e-01 2.399530e+05 1.335150e+03 -2.033282e+07 1.031742e-04 +2.0000 H2O + 1.0000 Ho+3 = HoO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.803520e+03 -2.813565e-01 1.168957e+05 6.408183e+02 -1.086809e+07 4.847770e-05 +1.0000 H2O + 1.0000 Ho+3 = HoOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.463612e+03 -2.201477e-01 9.592265e+04 5.193724e+02 -8.120167e+06 3.811796e-05 +1.0000 SO4-2 + 1.0000 Ho+3 = HoSO4+ + -llnl_gamma 4.00 + -analytic 2.203999e+03 3.757440e-01 -1.362518e+05 -7.914528e+02 9.798205e+06 -6.836052e-05 +1.0000 In+3 + 1.0000 Cl- = InCl+2 + -llnl_gamma 4.50 + -analytic 9.153917e+02 1.642083e-01 -5.567220e+04 -3.302373e+02 4.100127e+06 -3.006774e-05 +1.0000 F- + 1.0000 In+3 = InF+2 + -llnl_gamma 4.50 + -analytic -8.395548e+01 1.406825e-02 1.098000e+04 2.552789e+01 -1.406933e+06 -4.092945e-06 +1.0000 H2O + 1.0000 In+3 = InO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -2.037828e+03 -3.095473e-01 1.362337e+05 7.228142e+02 -1.165395e+07 5.345575e-05 +2.0000 H2O + 1.0000 In+3 = InO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.169376e+03 -6.491871e-01 2.716518e+05 1.482484e+03 -2.254008e+07 1.136931e-04 +1.0000 H2O + 1.0000 In+3 = InOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -6.883422e+02 -1.008988e-01 4.546432e+04 2.431208e+02 -3.779936e+06 1.745229e-05 +2.0000 H2O + 1.0000 Al+3 + 1.0000 K+ = KAlO2 + 4.0000 H+ + -llnl_gamma 3.00 + -analytic -2.696788e+03 -4.016668e-01 1.750253e+05 9.562421e+02 -1.521496e+07 6.923436e-05 +1.0000 K+ + 1.0000 H2AsO4- = KAsO4-2 + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 4.446805e+03 6.612764e-01 -2.989022e+05 -1.573854e+03 2.271820e+07 -1.158033e-04 +1.0000 K+ + 1.0000 Br- = KBr + -llnl_gamma 3.00 + -analytic 1.956287e+03 3.148891e-01 -1.271496e+05 -6.983147e+02 9.680567e+06 -5.612681e-05 +1.0000 K+ + 1.0000 Cl- = KCl + -llnl_gamma 3.00 + -analytic 1.989932e+03 3.213580e-01 -1.292992e+05 -7.105936e+02 9.799194e+06 -5.734744e-05 +1.0000 K+ + 1.0000 H2AsO4- = KH2AsO4 + -llnl_gamma 3.00 + -analytic 2.068745e+03 3.301971e-01 -1.349261e+05 -7.377699e+02 1.029398e+07 -5.876626e-05 +1.0000 K+ + 1.0000 H2AsO4- = KHAsO4- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 3.850553e+03 5.860404e-01 -2.552186e+05 -1.368209e+03 1.986784e+07 -1.028032e-04 +1.0000 H+ + 1.0000 SO4-2 + 1.0000 K+ = KHSO4 + -llnl_gamma 3.00 + -analytic 3.475946e+03 5.708638e-01 -2.273381e+05 -1.240377e+03 1.736327e+07 -1.019311e-04 +1.0000 K+ + 1.0000 I- = KI + -llnl_gamma 3.00 + -analytic 1.962966e+03 3.162817e-01 -1.275171e+05 -7.009444e+02 9.753297e+06 -5.635275e-05 +1.0000 H2O + 1.0000 K+ = KOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.291472e+02 1.523112e-02 -1.051007e+04 -4.709091e+01 3.927969e+05 -2.741158e-06 +1.0000 SO4-2 + 1.0000 K+ = KSO4- + -llnl_gamma 4.00 + -analytic 1.679874e+03 2.784736e-01 -1.072639e+05 -6.012065e+02 8.108731e+06 -4.995374e-05 +1.0000 HCO3- + 1.0000 La+3 = LaCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.683541e+03 4.213790e-01 -1.732370e+05 -9.579819e+02 1.321432e+07 -7.457636e-05 +1.0000 La+3 + 1.0000 Cl- = LaCl+2 + -llnl_gamma 4.50 + -analytic 1.321868e+03 2.271010e-01 -8.447784e+04 -4.740043e+02 6.350596e+06 -4.099173e-05 +1.0000 La+3 + 2.0000 Cl- = LaCl2+ + -llnl_gamma 4.00 + -analytic 2.657095e+03 4.509088e-01 -1.689427e+05 -9.531160e+02 1.265782e+07 -8.132700e-05 +1.0000 La+3 + 3.0000 Cl- = LaCl3 + -llnl_gamma 3.00 + -analytic 4.133709e+03 6.930678e-01 -2.608769e+05 -1.483462e+03 1.943200e+07 -1.250064e-04 +1.0000 La+3 + 4.0000 Cl- = LaCl4- + -llnl_gamma 4.00 + -analytic 4.480058e+03 7.380741e-01 -2.825356e+05 -1.606940e+03 2.109923e+07 -1.327717e-04 +1.0000 F- + 1.0000 La+3 = LaF+2 + -llnl_gamma 4.50 + -analytic 5.944361e+02 1.172735e-01 -3.543529e+04 -2.147107e+02 2.355781e+06 -2.193980e-05 +2.0000 F- + 1.0000 La+3 = LaF2+ + -llnl_gamma 4.00 + -analytic 1.806272e+03 3.227789e-01 -1.105333e+05 -6.499783e+02 7.924061e+06 -5.914833e-05 +3.0000 F- + 1.0000 La+3 = LaF3 + -llnl_gamma 3.00 + -analytic 2.772345e+03 4.892897e-01 -1.669198e+05 -9.999543e+02 1.187436e+07 -8.977346e-05 +4.0000 F- + 1.0000 La+3 = LaF4- + -llnl_gamma 4.00 + -analytic 4.859073e+03 7.931669e-01 -3.057151e+05 -1.739097e+03 2.306273e+07 -1.420525e-04 +1.0000 La+3 + 1.0000 HPO4-2 + 1.0000 H+ = LaH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.826293e+03 4.776798e-01 -1.801761e+05 -1.011028e+03 1.386217e+07 -8.583302e-05 +1.0000 HCO3- + 1.0000 La+3 = LaHCO3+2 + -llnl_gamma 4.50 + -analytic 1.040056e+03 1.850009e-01 -6.554823e+04 -3.737953e+02 4.902772e+06 -3.367692e-05 +1.0000 NO3- + 1.0000 La+3 = LaNO3+2 + -llnl_gamma 4.50 + -analytic 1.803280e+03 2.968454e-01 -1.162555e+05 -6.457346e+02 9.138186e+06 -5.289082e-05 +1.0000 H2O + 1.0000 La+3 = LaO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.329343e+03 -2.030127e-01 8.482677e+04 4.723545e+02 -7.749854e+06 3.506762e-05 +2.0000 H2O + 1.0000 La+3 = LaO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.215029e+03 -5.073064e-01 2.019784e+05 1.145015e+03 -1.753100e+07 8.905056e-05 +2.0000 H2O + 1.0000 La+3 = LaO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.240026e+03 -1.981757e-01 7.771415e+04 4.417569e+02 -7.815705e+06 3.410840e-05 +1.0000 H2O + 1.0000 La+3 = LaOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.007204e+03 -1.515508e-01 6.495472e+04 3.578593e+02 -5.682448e+06 2.618923e-05 +1.0000 SO4-2 + 1.0000 La+3 = LaSO4+ + -llnl_gamma 4.00 + -analytic 2.699135e+03 4.474547e-01 -1.706931e+05 -9.655447e+02 1.255617e+07 -8.073602e-05 +1.0000 Li+ + 1.0000 Cl- = LiCl + -llnl_gamma 3.00 + -analytic 1.821470e+03 2.990325e-01 -1.173868e+05 -6.519049e+02 8.939736e+06 -5.349751e-05 +1.0000 H2O + 1.0000 Li+ = LiOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 4.014434e+00 -1.789602e-03 -2.140641e+03 -3.043063e+00 -1.849302e+05 2.824972e-07 +1.0000 HCO3- + 1.0000 Lu+3 = LuCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.916996e+03 4.563328e-01 -1.886344e+05 -1.040741e+03 1.449687e+07 -8.049646e-05 +1.0000 Lu+3 + 1.0000 Cl- = LuCl+2 + -llnl_gamma 4.50 + -analytic 1.121695e+03 1.976653e-01 -7.136500e+04 -4.031969e+02 5.352311e+06 -3.584109e-05 +1.0000 Lu+3 + 2.0000 Cl- = LuCl2+ + -llnl_gamma 4.00 + -analytic 2.553170e+03 4.382232e-01 -1.621517e+05 -9.169524e+02 1.217552e+07 -7.915305e-05 +1.0000 Lu+3 + 3.0000 Cl- = LuCl3 + -llnl_gamma 3.00 + -analytic 3.401977e+03 5.886432e-01 -2.119199e+05 -1.225635e+03 1.565331e+07 -1.069413e-04 +1.0000 Lu+3 + 4.0000 Cl- = LuCl4- + -llnl_gamma 4.00 + -analytic 5.072499e+03 8.334012e-01 -3.235612e+05 -1.817889e+03 2.466133e+07 -1.491676e-04 +1.0000 F- + 1.0000 Lu+3 = LuF+2 + -llnl_gamma 4.50 + -analytic 1.280710e+02 4.853213e-02 -3.972227e+03 -4.951481e+01 -1.389431e+05 -1.005817e-05 +2.0000 F- + 1.0000 Lu+3 = LuF2+ + -llnl_gamma 4.00 + -analytic 1.360717e+03 2.587070e-01 -8.046224e+04 -4.922249e+02 5.589651e+06 -4.807889e-05 +3.0000 F- + 1.0000 Lu+3 = LuF3 + -llnl_gamma 3.00 + -analytic 2.061116e+03 3.866616e-01 -1.193648e+05 -7.481306e+02 8.258144e+06 -7.191755e-05 +4.0000 F- + 1.0000 Lu+3 = LuF4- + -llnl_gamma 4.00 + -analytic 5.534079e+03 9.001700e-01 -3.518943e+05 -1.978140e+03 2.706132e+07 -1.602758e-04 +1.0000 Lu+3 + 1.0000 HPO4-2 + 1.0000 H+ = LuH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.762787e+03 4.690610e-01 -1.759553e+05 -9.888981e+02 1.358184e+07 -8.430632e-05 +1.0000 HCO3- + 1.0000 Lu+3 = LuHCO3+2 + -llnl_gamma 4.50 + -analytic 8.347488e+02 1.548179e-01 -5.187632e+04 -3.013546e+02 3.878829e+06 -2.839788e-05 +1.0000 NO3- + 1.0000 Lu+3 = LuNO3+2 + -llnl_gamma 4.50 + -analytic 1.976653e+03 3.244911e-01 -1.274702e+05 -7.080175e+02 1.009291e+07 -5.770165e-05 +1.0000 H2O + 1.0000 Lu+3 = LuO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.743147e+03 -2.628742e-01 1.135632e+05 6.182846e+02 -9.929478e+06 4.538792e-05 +2.0000 H2O + 1.0000 Lu+3 = LuO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.944318e+03 -6.142969e-01 2.525693e+05 1.403147e+03 -2.116117e+07 1.077539e-04 +2.0000 H2O + 1.0000 Lu+3 = LuO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.983689e+03 -3.046079e-01 1.286117e+05 7.041979e+02 -1.166075e+07 5.253077e-05 +1.0000 H2O + 1.0000 Lu+3 = LuOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.305248e+03 -1.948908e-01 8.503361e+04 4.631390e+02 -7.192453e+06 3.372441e-05 +1.0000 SO4-2 + 1.0000 Lu+3 = LuSO4+ + -llnl_gamma 4.00 + -analytic 2.449828e+03 4.125929e-01 -1.528739e+05 -8.784757e+02 1.113286e+07 -7.472819e-05 +1.0000 HCO3- + 1.0000 Mg+2 = Mg(HCO3)+ + -llnl_gamma 4.00 + -analytic 9.663357e+02 1.717884e-01 -6.062496e+04 -3.479122e+02 4.532862e+06 -3.127392e-05 +1.0000 Mg+2 + 1.0000 H2O + 1.0000 SiO2 = Mg(HSiO3)+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 1.816782e+02 2.537826e-02 -1.364640e+04 -6.515866e+01 9.162690e+05 -4.538060e-06 +1.0000 Mg+2 + 1.0000 H2AsO4- = MgAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 3.650830e+03 5.510833e-01 -2.421979e+05 -1.295583e+03 1.812941e+07 -9.685167e-05 +1.0000 HCO3- + 1.0000 Mg+2 = MgCO3 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 8.693314e+02 1.516055e-01 -5.135565e+04 -3.165455e+02 3.313168e+06 -2.808436e-05 +1.0000 Mg+2 + 1.0000 Cl- = MgCl+ + -llnl_gamma 4.00 + -analytic 1.409722e+03 2.392935e-01 -8.990273e+04 -5.058401e+02 6.823172e+06 -4.308002e-05 +1.0000 F- + 1.0000 Mg+2 = MgF+ + -llnl_gamma 4.00 + -analytic 1.311504e+03 2.256122e-01 -8.319161e+04 -4.706733e+02 6.277104e+06 -4.071772e-05 +1.0000 Mg+2 + 1.0000 H2AsO3- = MgH2AsO3+ + -llnl_gamma 4.00 + -analytic 1.195941e+03 2.007109e-01 -7.418442e+04 -4.298290e+02 5.541645e+06 -3.632920e-05 +1.0000 Mg+2 + 1.0000 H2AsO4- = MgH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.152965e+03 1.952423e-01 -7.157627e+04 -4.145746e+02 5.346065e+06 -3.539302e-05 +1.0000 Mg+2 + 1.0000 H2AsO4- = MgHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 8.520225e+02 1.504158e-01 -5.023589e+04 -3.099994e+02 3.339087e+06 -2.784247e-05 +1.0000 H2O + 1.0000 Mg+2 = MgOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -4.339166e+02 -6.275173e-02 2.620553e+04 1.528779e+02 -2.392839e+06 1.084870e-05 +1.0000 SO4-2 + 1.0000 Mg+2 = MgSO4 + -llnl_gamma 3.00 + -analytic 2.373503e+03 4.021306e-01 -1.470502e+05 -8.529003e+02 1.070157e+07 -7.298513e-05 +1.0000 Mn+2 + 1.0000 H2AsO4- = MnAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 3.826791e+03 5.783171e-01 -2.535148e+05 -1.358928e+03 1.915822e+07 -1.015454e-04 +1.0000 Mn+2 + 1.0000 Cl- = MnCl+ + -llnl_gamma 4.00 + -analytic 9.314809e+02 1.685533e-01 -5.821376e+04 -3.358441e+02 4.221807e+06 -3.081746e-05 +1.0000 F- + 1.0000 Mn+2 = MnF+ + -llnl_gamma 4.00 + -analytic 1.017591e+03 1.810906e-01 -6.321247e+04 -3.668925e+02 4.667362e+06 -3.301673e-05 +1.0000 Mn+2 + 1.0000 H2AsO4- = MnH2AsO4+ + -llnl_gamma 4.00 + -analytic 9.677051e+02 1.706266e-01 -5.979701e+04 -3.488919e+02 4.388158e+06 -3.114273e-05 +1.0000 Mn+2 + 1.0000 H2AsO4- = MnHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.134726e+03 1.934930e-01 -6.934139e+04 -4.100468e+02 4.882648e+06 -3.531542e-05 +1.0000 H2O + 1.0000 Mn+2 = MnO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -7.768128e+02 -1.152647e-01 4.863818e+04 2.730159e+02 -4.623081e+06 1.976972e-05 +2.0000 H2O + 1.0000 Mn+2 = MnO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.848687e+03 -6.246829e-01 2.393706e+05 1.370910e+03 -1.961736e+07 1.111653e-04 +1.0000 H2O + 1.0000 Mn+2 = MnOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -7.175345e+02 -1.068657e-01 4.644736e+04 2.532068e+02 -4.058297e+06 1.845344e-05 +1.0000 SO4-2 + 1.0000 Mn+2 = MnSO4 + -llnl_gamma 3.00 + -analytic 2.693045e+03 4.507798e-01 -1.688035e+05 -9.659537e+02 1.244102e+07 -8.144069e-05 +1.0000 N2H5+ + 1.0000 H+ = N2H6+2 + -llnl_gamma 4.50 + -analytic -8.051281e+01 -1.593149e-02 4.587050e+03 2.891616e+01 -2.367971e+05 2.963680e-06 +1.0000 H2N2O2 = N2O2-2 + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -4.569230e+03 -7.415411e-01 2.934499e+05 1.628625e+03 -2.275680e+07 1.323789e-04 +1.0000 NH3 + 1.0000 H+ = NH4+ + -llnl_gamma 2.50 + -analytic -1.903151e+02 -3.179948e-02 1.504388e+04 6.822738e+01 -9.526834e+05 5.685996e-06 +2.0000 H2O + 2.0000 F- + 1.0000 Al+3 + 1.0000 Na+ = NaAl(OH)2F2 + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -1.296176e+02 2.399973e-02 8.550508e+03 4.402164e+01 -3.093860e+06 -7.456861e-06 +3.0000 H2O + 1.0000 F- + 1.0000 Al+3 + 1.0000 Na+ = NaAl(OH)3F + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.517111e+03 -2.072025e-01 1.021273e+05 5.358087e+02 -9.688952e+06 3.421865e-05 +4.0000 H2O + 1.0000 Al+3 + 1.0000 Na+ = NaAl(OH)4 + 4.0000 H+ + -llnl_gamma 3.00 + -analytic -2.993039e+03 -4.436486e-01 1.954130e+05 1.060161e+03 -1.665056e+07 7.669241e-05 +1.0000 Na+ + 1.0000 H2AsO4- = NaAsO4-2 + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 6.616187e+03 9.825170e-01 -4.439151e+05 -2.342800e+03 3.440282e+07 -1.711806e-04 +1.0000 Na+ + 1.0000 Br- = NaBr + -llnl_gamma 3.00 + -analytic 2.082563e+03 3.358547e-01 -1.348021e+05 -7.437888e+02 1.026361e+07 -5.991116e-05 +1.0000 Na+ + 1.0000 Cl- = NaCl + -llnl_gamma 3.00 + -analytic 1.954170e+03 3.168937e-01 -1.260009e+05 -6.983793e+02 9.580975e+06 -5.660651e-05 +1.0000 F- + 1.0000 Na+ = NaF + -llnl_gamma 3.00 + -analytic 1.497284e+03 2.482991e-01 -9.497892e+04 -5.368001e+02 7.055966e+06 -4.472941e-05 +1.0000 Na+ + 1.0000 H2AsO3- = NaH2AsO3 + -llnl_gamma 3.00 + -analytic 2.043575e+03 3.267241e-01 -1.318856e+05 -7.294508e+02 1.007254e+07 -5.822921e-05 +1.0000 Na+ + 1.0000 H2AsO4- = NaH2AsO4 + -llnl_gamma 3.00 + -analytic 2.010118e+03 3.226593e-01 -1.304811e+05 -7.175357e+02 9.920891e+06 -5.753617e-05 +1.0000 Na+ + 1.0000 H2AsO4- = NaHAsO4- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 4.596884e+03 6.965031e-01 -3.050504e+05 -1.632385e+03 2.379640e+07 -1.218853e-04 +1.0000 Na+ + 1.0000 H2O + 1.0000 SiO2 = NaHSiO3 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 5.323264e+02 7.466491e-02 -3.579906e+04 -1.901040e+02 2.675453e+06 -1.314538e-05 +1.0000 I- + 1.0000 Na+ = NaI + -llnl_gamma 3.00 + -analytic 1.942655e+03 3.135493e-01 -1.260139e+05 -6.938509e+02 9.636467e+06 -5.587541e-05 +1.0000 H2O + 1.0000 Na+ = NaOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.207352e+02 1.443302e-02 -9.700400e+03 -4.445425e+01 3.609565e+05 -2.573941e-06 +1.0000 SO4-2 + 1.0000 Na+ = NaSO4- + -llnl_gamma 4.00 + -analytic 1.594213e+03 2.636647e-01 -1.017305e+05 -5.705103e+02 7.629198e+06 -4.732166e-05 +1.0000 HNbO3 = NbO3- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -2.863540e+03 -4.655128e-01 1.853874e+05 1.020529e+03 -1.434073e+07 8.310812e-05 +1.0000 HCO3- + 1.0000 Nd+3 = NdCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.221756e+03 3.527363e-01 -1.417511e+05 -7.947188e+02 1.068717e+07 -6.274347e-05 +1.0000 Nd+3 + 1.0000 Cl- = NdCl+2 + -llnl_gamma 4.50 + -analytic 1.022560e+03 1.815558e-01 -6.401249e+04 -3.681169e+02 4.680524e+06 -3.310800e-05 +1.0000 Nd+3 + 2.0000 Cl- = NdCl2+ + -llnl_gamma 4.00 + -analytic 2.293225e+03 3.950986e-01 -1.433748e+05 -8.246562e+02 1.049433e+07 -7.176516e-05 +1.0000 Nd+3 + 3.0000 Cl- = NdCl3 + -llnl_gamma 3.00 + -analytic 3.974341e+03 6.643551e-01 -2.491493e+05 -1.426807e+03 1.835798e+07 -1.200250e-04 +1.0000 Nd+3 + 4.0000 Cl- = NdCl4- + -llnl_gamma 4.00 + -analytic 4.138455e+03 6.792392e-01 -2.579320e+05 -1.485660e+03 1.891166e+07 -1.225602e-04 +1.0000 F- + 1.0000 Nd+3 = NdF+2 + -llnl_gamma 4.50 + -analytic 3.374132e+02 7.858229e-02 -1.741932e+04 -1.240474e+02 8.811049e+05 -1.530587e-05 +2.0000 F- + 1.0000 Nd+3 = NdF2+ + -llnl_gamma 4.00 + -analytic 1.556406e+03 2.833887e-01 -9.260442e+04 -5.617663e+02 6.431784e+06 -5.237021e-05 +3.0000 F- + 1.0000 Nd+3 = NdF3 + -llnl_gamma 3.00 + -analytic 2.598409e+03 4.582188e-01 -1.538614e+05 -9.382603e+02 1.074803e+07 -8.434837e-05 +4.0000 F- + 1.0000 Nd+3 = NdF4- + -llnl_gamma 4.00 + -analytic 4.435572e+03 7.234863e-01 -2.744867e+05 -1.589526e+03 2.033774e+07 -1.301411e-04 +1.0000 Nd+3 + 1.0000 HPO4-2 + 1.0000 H+ = NdH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.464036e+03 4.230734e-01 -1.553998e+05 -8.829554e+02 1.182112e+07 -7.641295e-05 +1.0000 HCO3- + 1.0000 Nd+3 = NdHCO3+2 + -llnl_gamma 4.50 + -analytic 7.494688e+02 1.402249e-01 -4.594488e+04 -2.707797e+02 3.317810e+06 -2.585535e-05 +1.0000 NO3- + 1.0000 Nd+3 = NdNO3+2 + -llnl_gamma 4.50 + -analytic 1.389103e+03 2.342672e-01 -8.797451e+04 -4.991488e+02 6.830897e+06 -4.207191e-05 +1.0000 H2O + 1.0000 Nd+3 = NdO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.605649e+03 -2.434147e-01 1.039384e+05 5.699339e+02 -9.280884e+06 4.201276e-05 +2.0000 H2O + 1.0000 Nd+3 = NdO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.358052e+03 -5.290930e-01 2.126423e+05 1.195755e+03 -1.830500e+07 9.287147e-05 +2.0000 H2O + 1.0000 Nd+3 = NdO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.471494e+03 -2.325570e-01 9.402436e+04 5.235358e+02 -9.131574e+06 4.000913e-05 +1.0000 H2O + 1.0000 Nd+3 = NdOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.299606e+03 -1.948831e-01 8.476538e+04 4.613098e+02 -7.260314e+06 3.370010e-05 +1.0000 SO4-2 + 1.0000 Nd+3 = NdSO4+ + -llnl_gamma 4.00 + -analytic 2.360822e+03 3.994121e-01 -1.468189e+05 -8.470221e+02 1.061938e+07 -7.248954e-05 +1.0000 Ni+2 + 1.0000 H2AsO4- = NiAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 4.168296e+03 6.281445e-01 -2.767113e+05 -1.478956e+03 2.101817e+07 -1.100385e-04 +1.0000 Ni+2 + 1.0000 Cl- = NiCl+ + -llnl_gamma 4.00 + -analytic 1.372611e+03 2.335826e-01 -8.730877e+04 -4.929153e+02 6.570583e+06 -4.212968e-05 +1.0000 F- + 1.0000 Ni+2 = NiF+ + -llnl_gamma 4.00 + -analytic 1.369902e+03 2.323758e-01 -8.681811e+04 -4.913275e+02 6.531506e+06 -4.186624e-05 +1.0000 Ni+2 + 1.0000 H2AsO4- = NiH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.131379e+03 1.918909e-01 -7.009865e+04 -4.069331e+02 5.219859e+06 -3.480260e-05 +1.0000 Ni+2 + 1.0000 H2AsO4- = NiHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 9.085988e+02 1.597215e-01 -5.412191e+04 -3.301235e+02 3.663892e+06 -2.946371e-05 +1.0000 H2O + 1.0000 Ni+2 = NiO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -1.015956e+03 -1.484553e-01 6.235745e+04 3.607399e+02 -5.815778e+06 2.551070e-05 +2.0000 H2O + 1.0000 Ni+2 = NiO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.356415e+03 -5.433777e-01 2.061402e+05 1.196001e+03 -1.660839e+07 9.709264e-05 +1.0000 H2O + 1.0000 Ni+2 = NiOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -4.054411e+02 -5.725377e-02 2.433404e+04 1.427487e+02 -2.149702e+06 9.936662e-06 +1.0000 H2O = OH- + 1.0000 H+ + -llnl_gamma 3.50 + -analytic -1.509978e+03 -2.515826e-01 9.371551e+04 5.394545e+02 -7.350982e+06 4.518265e-05 +2.0000 HPO4-2 = P2O7-4 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 4.187272e+02 6.296662e-02 -2.942149e+04 -1.481235e+02 2.172226e+06 -1.104651e-05 +1.0000 HPO4-2 = PO4-3 + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -3.182020e+02 -7.432267e-02 1.587975e+04 1.157560e+02 -1.029668e+06 1.438760e-05 +2.0000 HS- + 1.0000 Pb+2 = Pb(HS)2 + -llnl_gamma 3.00 + -analytic 3.470211e+03 5.717567e-01 -2.197098e+05 -1.240441e+03 1.706085e+07 -1.022949e-04 +3.0000 HS- + 1.0000 Pb+2 = Pb(HS)3- + -llnl_gamma 4.00 + -analytic 4.111772e+03 6.796800e-01 -2.606687e+05 -1.470319e+03 2.022802e+07 -1.216478e-04 +1.0000 Pb+2 + 1.0000 H2AsO4- = PbAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 2.277302e+03 3.490089e-01 -1.495161e+05 -8.099029e+02 1.078882e+07 -6.208458e-05 +1.0000 Pb+2 + 1.0000 Cl- = PbCl+ + -llnl_gamma 4.00 + -analytic 1.430760e+03 2.427579e-01 -9.066252e+04 -5.130640e+02 6.819458e+06 -4.373674e-05 +1.0000 Pb+2 + 2.0000 Cl- = PbCl2 + -llnl_gamma 3.00 + -analytic 3.410493e+03 5.626592e-01 -2.186888e+05 -1.219801e+03 1.661296e+07 -1.008111e-04 +1.0000 Pb+2 + 3.0000 Cl- = PbCl3- + -llnl_gamma 4.00 + -analytic 3.805954e+03 6.292755e-01 -2.442834e+05 -1.361631e+03 1.858905e+07 -1.126796e-04 +1.0000 Pb+2 + 4.0000 Cl- = PbCl4-2 + -llnl_gamma 4.00 + -analytic 3.316288e+03 5.545254e-01 -2.121556e+05 -1.188082e+03 1.613888e+07 -9.946704e-05 +1.0000 F- + 1.0000 Pb+2 = PbF+ + -llnl_gamma 4.00 + -analytic 1.092723e+03 1.904882e-01 -6.789758e+04 -3.931985e+02 5.049767e+06 -3.458774e-05 +2.0000 F- + 1.0000 Pb+2 = PbF2 + -llnl_gamma 3.00 + -analytic 2.508199e+03 4.285921e-01 -1.566848e+05 -9.014456e+02 1.171089e+07 -7.756316e-05 +1.0000 Pb+2 + 1.0000 H2AsO3- = PbH2AsO3+ + -llnl_gamma 4.00 + -analytic 1.685417e+03 2.796908e-01 -1.063509e+05 -6.031143e+02 8.093069e+06 -5.021085e-05 +1.0000 Pb+2 + 1.0000 H2AsO4- = PbH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.697643e+03 2.827604e-01 -1.084871e+05 -6.073995e+02 8.184677e+06 -5.076896e-05 +1.0000 Pb+2 + 1.0000 H2AsO4- = PbHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.692186e+03 2.763390e-01 -1.071736e+05 -6.070229e+02 7.907601e+06 -4.968072e-05 +1.0000 H2O + 1.0000 Pb+2 = PbO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -2.076268e+02 -3.325547e-02 1.179952e+04 7.215804e+01 -1.643167e+06 5.542685e-06 +1.0000 H2O + 1.0000 Pb+2 = PbOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 1.087556e+02 1.433311e-02 -6.365291e+03 -4.114493e+01 3.766501e+05 -2.528810e-06 +1.0000 H2O + 1.0000 Pd+2 = Pd(OH)+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -9.874826e+02 -1.466795e-01 6.727125e+04 3.488276e+02 -5.475549e+06 2.536812e-05 +2.0000 SO4-2 + 1.0000 Pd+2 = Pd(SO4)2-2 + -llnl_gamma 4.00 + -analytic 2.034607e+03 3.554213e-01 -1.257425e+05 -7.315432e+02 9.106508e+06 -6.478685e-05 +3.0000 SO4-2 + 1.0000 Pd+2 = Pd(SO4)3-4 + -llnl_gamma 4.00 + -analytic 1.783162e+03 3.225360e-01 -1.096673e+05 -6.416487e+02 7.831362e+06 -5.916879e-05 +1.0000 Pd+2 + 1.0000 Cl- = PdCl+ + -llnl_gamma 4.00 + -analytic 8.660298e+02 1.581346e-01 -5.155492e+04 -3.133021e+02 3.906434e+06 -2.898316e-05 +1.0000 Pd+2 + 2.0000 Cl- = PdCl2 + -llnl_gamma 3.00 + -analytic 2.492051e+03 4.295316e-01 -1.539651e+05 -8.963307e+02 1.183334e+07 -7.768185e-05 +1.0000 Pd+2 + 3.0000 Cl- = PdCl3- + -llnl_gamma 4.00 + -analytic 2.517196e+03 4.369550e-01 -1.557942e+05 -9.060082e+02 1.227840e+07 -7.885650e-05 +1.0000 Pd+2 + 4.0000 Cl- = PdCl4-2 + -llnl_gamma 4.00 + -analytic 2.943787e+03 5.039473e-01 -1.838321e+05 -1.058774e+03 1.481974e+07 -9.042067e-05 +1.0000 H2O + 1.0000 Pd+2 = PdO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -1.141807e+03 -1.680444e-01 7.932840e+04 4.017668e+02 -6.580818e+06 2.886882e-05 +1.0000 SO4-2 + 1.0000 Pd+2 = PdSO4 + -llnl_gamma 3.00 + -analytic 2.314197e+03 3.945618e-01 -1.430596e+05 -8.320622e+02 1.039799e+07 -7.170338e-05 +1.0000 HCO3- + 1.0000 Pr+3 = PrCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.130678e+03 3.389435e-01 -1.357150e+05 -7.624432e+02 1.021138e+07 -6.032946e-05 +1.0000 Pr+3 + 1.0000 Cl- = PrCl+2 + -llnl_gamma 4.50 + -analytic 8.672368e+02 1.585177e-01 -5.371549e+04 -3.131002e+02 3.880737e+06 -2.908978e-05 +1.0000 Pr+3 + 2.0000 Cl- = PrCl2+ + -llnl_gamma 4.00 + -analytic 2.144480e+03 3.736021e-01 -1.337310e+05 -7.719338e+02 9.771285e+06 -6.799317e-05 +1.0000 Pr+3 + 3.0000 Cl- = PrCl3 + -llnl_gamma 3.00 + -analytic 3.758388e+03 6.344339e-01 -2.349302e+05 -1.350558e+03 1.727075e+07 -1.148544e-04 +1.0000 Pr+3 + 4.0000 Cl- = PrCl4- + -llnl_gamma 4.00 + -analytic 3.951963e+03 6.551044e-01 -2.459604e+05 -1.419895e+03 1.803950e+07 -1.184082e-04 +1.0000 F- + 1.0000 Pr+3 = PrF+2 + -llnl_gamma 4.50 + -analytic 1.871440e+02 5.573235e-02 -7.728203e+03 -7.061548e+01 1.464694e+05 -1.124944e-05 +2.0000 F- + 1.0000 Pr+3 = PrF2+ + -llnl_gamma 4.00 + -analytic 1.378493e+03 2.576680e-01 -8.100819e+04 -4.987490e+02 5.536985e+06 -4.787951e-05 +3.0000 F- + 1.0000 Pr+3 = PrF3 + -llnl_gamma 3.00 + -analytic 2.414677e+03 4.325308e-01 -1.421503e+05 -8.731647e+02 9.879069e+06 -7.985431e-05 +4.0000 F- + 1.0000 Pr+3 = PrF4- + -llnl_gamma 4.00 + -analytic 4.245609e+03 6.982165e-01 -2.626249e+05 -1.522290e+03 1.948820e+07 -1.257209e-04 +1.0000 Pr+3 + 1.0000 HPO4-2 + 1.0000 H+ = PrH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.296119e+03 3.985689e-01 -1.440606e+05 -8.236348e+02 1.092393e+07 -7.218670e-05 +1.0000 HCO3- + 1.0000 Pr+3 = PrHCO3+2 + -llnl_gamma 4.50 + -analytic 1.102179e+03 1.934837e-01 -6.911800e+04 -3.967602e+02 5.289543e+06 -3.506672e-05 +1.0000 NO3- + 1.0000 Pr+3 = PrNO3+2 + -llnl_gamma 4.50 + -analytic 1.202450e+03 2.072415e-01 -7.531627e+04 -4.333080e+02 5.812358e+06 -3.743755e-05 +1.0000 H2O + 1.0000 Pr+3 = PrO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.815880e+03 -2.744878e-01 1.183816e+05 6.440886e+02 -1.047072e+07 4.733814e-05 +2.0000 H2O + 1.0000 Pr+3 = PrO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.586248e+03 -5.627840e-01 2.281577e+05 1.276279e+03 -1.957915e+07 9.864360e-05 +2.0000 H2O + 1.0000 Pr+3 = PrO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.670224e+03 -2.628431e-01 1.075973e+05 5.937971e+02 -1.024399e+07 4.523935e-05 +1.0000 H2O + 1.0000 Pr+3 = PrOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.460517e+03 -2.193051e-01 9.560322e+04 5.182691e+02 -8.128399e+06 3.794852e-05 +1.0000 SO4-2 + 1.0000 Pr+3 = PrSO4+ + -llnl_gamma 4.00 + -analytic 2.155679e+03 3.691956e-01 -1.348443e+05 -7.746221e+02 9.481508e+06 -6.729580e-05 +1.0000 H2O + 1.0000 Pt+2 = Pt(OH)+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -9.950786e+02 -1.475791e-01 6.854580e+04 3.515875e+02 -5.459035e+06 2.556618e-05 +2.0000 SO4-2 + 1.0000 Pt+2 = Pt(SO4)2-2 + -llnl_gamma 4.00 + -analytic 1.939465e+03 3.414873e-01 -1.190841e+05 -6.980098e+02 8.567379e+06 -6.241196e-05 +3.0000 SO4-2 + 1.0000 Pt+2 = Pt(SO4)3-4 + -llnl_gamma 4.00 + -analytic 1.753880e+03 3.174578e-01 -1.079300e+05 -6.311109e+02 7.716024e+06 -5.823691e-05 +1.0000 Pt+2 + 1.0000 Cl- = PtCl+ + -llnl_gamma 4.00 + -analytic 8.284333e+02 1.525065e-01 -4.809870e+04 -3.001039e+02 3.681346e+06 -2.803182e-05 +1.0000 Pt+2 + 2.0000 Cl- = PtCl2 + -llnl_gamma 3.00 + -analytic 2.366999e+03 4.106984e-01 -1.437758e+05 -8.523189e+02 1.111805e+07 -7.446265e-05 +1.0000 Pt+2 + 3.0000 Cl- = PtCl3- + -llnl_gamma 4.00 + -analytic 2.512414e+03 4.356881e-01 -1.533111e+05 -9.046696e+02 1.217852e+07 -7.869314e-05 +1.0000 Pt+2 + 4.0000 Cl- = PtCl4-2 + -llnl_gamma 4.00 + -analytic 3.043559e+03 5.177710e-01 -1.882854e+05 -1.094607e+03 1.526117e+07 -9.287496e-05 +1.0000 H2O + 1.0000 Pt+2 = PtO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -1.249657e+03 -1.836398e-01 8.841437e+04 4.398883e+02 -7.119049e+06 3.159379e-05 +1.0000 SO4-2 + 1.0000 Pt+2 = PtSO4 + -llnl_gamma 3.00 + -analytic 2.185671e+03 3.757839e-01 -1.340589e+05 -7.867554e+02 9.675732e+06 -6.849632e-05 +1.0000 Rb+ + 1.0000 Br- = RbBr + -llnl_gamma 3.00 + -analytic 1.973736e+03 3.159664e-01 -1.281756e+05 -7.041636e+02 9.748350e+06 -5.629167e-05 +1.0000 Rb+ + 1.0000 Cl- = RbCl + -llnl_gamma 3.00 + -analytic 1.933498e+03 3.105380e-01 -1.252664e+05 -6.900685e+02 9.512202e+06 -5.537985e-05 +1.0000 F- + 1.0000 Rb+ = RbF + -llnl_gamma 3.00 + -analytic 1.450941e+03 2.380155e-01 -9.191666e+04 -5.193900e+02 6.873459e+06 -4.279489e-05 +1.0000 I- + 1.0000 Rb+ = RbI + -llnl_gamma 3.00 + -analytic 1.964290e+03 3.148062e-01 -1.275124e+05 -7.010113e+02 9.743248e+06 -5.607275e-05 +1.0000 H2O + 1.0000 Rb+ = RbOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.462679e+02 1.667819e-02 -1.175318e+04 -5.283818e+01 4.887829e+05 -2.962297e-06 +1.0000 H2O + 1.0000 Rh+2 = Rh(OH)+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -5.571995e+02 -8.076716e-02 3.579608e+04 1.964959e+02 -3.061095e+06 1.395914e-05 +1.0000 H2O + 1.0000 Rh+3 = Rh(OH)+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.529462e+03 -2.272519e-01 1.015198e+05 5.422955e+02 -8.332782e+06 3.933779e-05 +1.0000 SO4-2 + 1.0000 Rh+3 = Rh(SO4)+ + -llnl_gamma 4.00 + -analytic 2.314679e+03 3.937089e-01 -1.443338e+05 -8.308567e+02 1.039964e+07 -7.148929e-05 +2.0000 SO4-2 + 1.0000 Rh+3 = Rh(SO4)2- + -llnl_gamma 4.00 + -analytic 2.514729e+03 4.488792e-01 -1.532831e+05 -9.063060e+02 1.049669e+07 -8.274563e-05 +2.0000 SO4-2 + 1.0000 Rh+2 = Rh(SO4)2-2 + -llnl_gamma 4.00 + -analytic 2.292391e+03 3.939690e-01 -1.431505e+05 -8.228100e+02 1.049128e+07 -7.150124e-05 +3.0000 SO4-2 + 1.0000 Rh+3 = Rh(SO4)3-3 + -llnl_gamma 4.00 + -analytic 2.048790e+03 3.834773e-01 -1.242033e+05 -7.393058e+02 8.067722e+06 -7.142408e-05 +3.0000 SO4-2 + 1.0000 Rh+2 = Rh(SO4)3-4 + -llnl_gamma 4.00 + -analytic 2.087258e+03 3.673888e-01 -1.304030e+05 -7.491455e+02 9.506295e+06 -6.692293e-05 +1.0000 Rh+2 + 1.0000 Cl- = RhCl+ + -llnl_gamma 4.00 + -analytic 1.301941e+03 2.225838e-01 -8.272760e+04 -4.675663e+02 6.248916e+06 -4.015134e-05 +1.0000 Rh+3 + 1.0000 Cl- = RhCl+2 + -llnl_gamma 4.50 + -analytic 9.338258e+02 1.704949e-01 -5.774298e+04 -3.371061e+02 4.297022e+06 -3.120573e-05 +1.0000 Rh+2 + 2.0000 Cl- = RhCl2 + -llnl_gamma 3.00 + -analytic 2.655792e+03 4.530588e-01 -1.677039e+05 -9.547276e+02 1.262482e+07 -8.181779e-05 +1.0000 Rh+3 + 2.0000 Cl- = RhCl2+ + -llnl_gamma 4.00 + -analytic 2.699882e+03 4.604815e-01 -1.710198e+05 -9.690337e+02 1.303828e+07 -8.292291e-05 +1.0000 Rh+3 + 3.0000 Cl- = RhCl3 + -llnl_gamma 3.00 + -analytic 2.820990e+03 5.035571e-01 -1.711564e+05 -1.020814e+03 1.256924e+07 -9.222211e-05 +1.0000 Rh+2 + 3.0000 Cl- = RhCl3- + -llnl_gamma 4.00 + -analytic 3.129389e+03 5.254894e-01 -2.006709e+05 -1.123094e+03 1.547974e+07 -9.420099e-05 +1.0000 Rh+3 + 4.0000 Cl- = RhCl4- + -llnl_gamma 4.00 + -analytic 6.129268e+03 9.933648e-01 -3.934125e+05 -2.192692e+03 3.052383e+07 -1.766162e-04 +1.0000 Rh+2 + 4.0000 Cl- = RhCl4-2 + -llnl_gamma 4.00 + -analytic 3.824530e+03 6.316551e-01 -2.468298e+05 -1.371561e+03 1.936068e+07 -1.126182e-04 +1.0000 H2O + 1.0000 Rh+2 = RhO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -9.867207e+02 -1.426379e-01 6.457335e+04 3.465583e+02 -5.677555e+06 2.443167e-05 +1.0000 H2O + 1.0000 Rh+3 = RhO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.933532e+03 -2.898224e-01 1.292940e+05 6.853332e+02 -1.089601e+07 5.003887e-05 +1.0000 SO4-2 + 1.0000 Rh+2 = RhSO4 + -llnl_gamma 3.00 + -analytic 2.469517e+03 4.181188e-01 -1.533987e+05 -8.871634e+02 1.121349e+07 -7.582170e-05 +1.0000 H2O + 1.0000 Ru+2 = Ru(OH)+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -5.423328e+02 -7.958651e-02 3.468258e+04 1.915029e+02 -2.950723e+06 1.382574e-05 +1.0000 H2O + 1.0000 Ru+3 = Ru(OH)+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.490009e+03 -2.227451e-01 9.908046e+04 5.284774e+02 -8.146719e+06 3.859053e-05 +1.0000 SO4-2 + 1.0000 Ru+3 = Ru(SO4)+ + -llnl_gamma 4.00 + -analytic 2.314374e+03 3.926501e-01 -1.440980e+05 -8.306432e+02 1.038350e+07 -7.127963e-05 +2.0000 SO4-2 + 1.0000 Ru+3 = Ru(SO4)2- + -llnl_gamma 4.00 + -analytic 2.544839e+03 4.523567e-01 -1.551028e+05 -9.168431e+02 1.065314e+07 -8.331544e-05 +2.0000 SO4-2 + 1.0000 Ru+2 = Ru(SO4)2-2 + -llnl_gamma 4.00 + -analytic 2.319038e+03 3.981589e-01 -1.449298e+05 -8.322950e+02 1.061824e+07 -7.224813e-05 +3.0000 SO4-2 + 1.0000 Ru+3 = Ru(SO4)3-3 + -llnl_gamma 4.00 + -analytic 2.082422e+03 3.876619e-01 -1.262355e+05 -7.511560e+02 8.225671e+06 -7.213007e-05 +3.0000 SO4-2 + 1.0000 Ru+2 = Ru(SO4)3-4 + -llnl_gamma 4.00 + -analytic 2.112777e+03 3.711739e-01 -1.323898e+05 -7.581368e+02 9.645457e+06 -6.757109e-05 +1.0000 Ru+2 + 1.0000 Cl- = RuCl+ + -llnl_gamma 4.00 + -analytic 1.308866e+03 2.235821e-01 -8.338522e+04 -4.699377e+02 6.301451e+06 -4.030574e-05 +1.0000 Ru+3 + 1.0000 Cl- = RuCl+2 + -llnl_gamma 4.50 + -analytic 9.511518e+02 1.734822e-01 -5.943926e+04 -3.429770e+02 4.498209e+06 -3.163719e-05 +1.0000 Ru+2 + 2.0000 Cl- = RuCl2 + -llnl_gamma 3.00 + -analytic 2.710190e+03 4.612742e-01 -1.717424e+05 -9.738248e+02 1.294681e+07 -8.321812e-05 +1.0000 Ru+3 + 2.0000 Cl- = RuCl2+ + -llnl_gamma 4.00 + -analytic 2.626923e+03 4.531762e-01 -1.664782e+05 -9.434060e+02 1.274583e+07 -8.170926e-05 +1.0000 Ru+3 + 3.0000 Cl- = RuCl3 + -llnl_gamma 3.00 + -analytic 2.819653e+03 5.091280e-01 -1.721825e+05 -1.020330e+03 1.283283e+07 -9.316071e-05 +1.0000 Ru+2 + 3.0000 Cl- = RuCl3- + -llnl_gamma 4.00 + -analytic 3.047336e+03 5.142861e-01 -1.953754e+05 -1.094102e+03 1.502417e+07 -9.230973e-05 +1.0000 Ru+3 + 4.0000 Cl- = RuCl4- + -llnl_gamma 4.00 + -analytic 5.983858e+03 9.809057e-01 -3.856148e+05 -2.141213e+03 3.017459e+07 -1.744366e-04 +1.0000 Ru+2 + 4.0000 Cl- = RuCl4-2 + -llnl_gamma 4.00 + -analytic 3.724051e+03 6.169944e-01 -2.409095e+05 -1.335583e+03 1.889736e+07 -1.100128e-04 +1.0000 Ru+3 + 5.0000 Cl- = RuCl5-2 + -llnl_gamma 4.00 + -analytic 9.054185e+03 1.443233e+00 -5.907863e+05 -3.232458e+03 4.709633e+07 -2.541904e-04 +1.0000 Ru+3 + 6.0000 Cl- = RuCl6-3 + -llnl_gamma 4.00 + -analytic 1.301166e+04 2.029948e+00 -8.543797e+05 -4.637734e+03 6.858139e+07 -3.552615e-04 +1.0000 H2O + 1.0000 Ru+2 = RuO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -9.191522e+02 -1.335598e-01 5.999982e+04 3.229155e+02 -5.287705e+06 2.292732e-05 +1.0000 H2O + 1.0000 Ru+3 = RuO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.928391e+03 -2.897111e-01 1.299462e+05 6.834101e+02 -1.095013e+07 4.996288e-05 +1.0000 SO4-2 + 1.0000 Ru+2 = RuSO4 + -llnl_gamma 3.00 + -analytic 2.536399e+03 4.277434e-01 -1.580886e+05 -9.106873e+02 1.160192e+07 -7.745253e-05 +0.5000 O2 + 2.0000 HS- = S2-2 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic -2.745847e+02 -4.663345e-02 2.967200e+04 9.640593e+01 -1.474921e+06 8.310473e-06 + -mass_balance S(-2)2 # extra identifier +2.0000 H+ + 2.0000 SO3-2 + 0.5000 O2 = S2O6-2 + 1.0000 H2O + -llnl_gamma 4.00 + -analytic 2.200411e+03 3.727780e-01 -1.296305e+05 -7.866372e+02 1.045598e+07 -6.723294e-05 + -mass_balance S(4)2O(-2)6 +1.0000 H+ + 3.0000 HS- + 1.0000 O2 = S3-2 + 2.0000 H2O + -llnl_gamma 4.00 + -analytic 1.000235e+03 1.614161e-01 -3.814712e+04 -3.597822e+02 4.778544e+06 -2.882714e-05 + -mass_balance S(-2)3 +4.0000 H+ + 3.0000 SO3-2 = S3O6-2 + 2.0000 H2O + 0.5000 O2 + -llnl_gamma 4.00 + -analytic 6.325546e+03 1.055665e+00 -4.141589e+05 -2.258235e+03 3.102466e+07 -1.894931e-04 + -mass_balance S(4)3O(-2)6 +4.0000 HS- + 1.5000 O2 + 2.0000 H+ = S4-2 + 3.0000 H2O + -llnl_gamma 4.00 + -analytic 2.240214e+03 3.661415e-01 -1.029304e+05 -8.042978e+02 1.070691e+07 -6.559520e-05 + -mass_balance S(-2)4 +6.0000 H+ + 4.0000 SO3-2 = S4O6-2 + 3.0000 H2O + 1.5000 O2 + -llnl_gamma 4.00 + -analytic 1.050541e+04 1.750086e+00 -6.987835e+05 -3.748004e+03 5.184351e+07 -3.138552e-04 + -mass_balance S(4)4O(-2)6 +5.0000 HS- + 2.0000 O2 + 3.0000 H+ = S5-2 + 4.0000 H2O + -llnl_gamma 4.00 + -analytic 3.566885e+03 5.826991e-01 -1.740788e+05 -1.279098e+03 1.718646e+07 -1.042824e-04 + -mass_balance S(-2)5 +8.0000 H+ + 5.0000 SO3-2 = S5O6-2 + 4.0000 H2O + 2.5000 O2 + -llnl_gamma 4.00 + -analytic 1.461710e+04 2.426651e+00 -9.856130e+05 -5.215614e+03 7.246425e+07 -4.347956e-04 + -mass_balance S(4)5O(-2)6 +1.0000 SO3-2 + 2.0000 H+ = SO2 + 1.0000 H2O + -llnl_gamma 3.00 + -analytic 3.807117e+03 6.293245e-01 -2.477306e+05 -1.356907e+03 1.902465e+07 -1.125769e-04 +1.0000 HSbO2 = SbO2- + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -7.044070e+02 -1.220339e-01 4.146361e+04 2.521726e+02 -3.082147e+06 2.229639e-05 +1.0000 H2O + 1.0000 Sc+3 = ScO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.964705e+03 -2.978277e-01 1.314117e+05 6.964458e+02 -1.132291e+07 5.134047e-05 +2.0000 H2O + 1.0000 Sc+3 = ScO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.057573e+03 -6.340584e-01 2.629936e+05 1.443217e+03 -2.194597e+07 1.111418e-04 +1.0000 H2O + 1.0000 Sc+3 = ScOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.567797e+03 -2.375924e-01 6.693297e+04 5.564036e+02 -8.742978e+06 4.116100e-05 +4.0000 H+ + 1.0000 SiO2 + 6.0000 F- = SiF6-2 + 2.0000 H2O + -llnl_gamma 4.00 + -analytic 4.926245e+03 8.280769e-01 -3.073509e+05 -1.763081e+03 2.318274e+07 -1.497882e-04 +1.0000 HCO3- + 1.0000 Sm+3 = SmCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.203538e+03 3.502429e-01 -1.403986e+05 -7.883661e+02 1.057897e+07 -6.233020e-05 +1.0000 Sm+3 + 1.0000 Cl- = SmCl+2 + -llnl_gamma 4.50 + -analytic 9.864762e+02 1.757523e-01 -6.176363e+04 -3.552230e+02 4.525115e+06 -3.206255e-05 +1.0000 Sm+3 + 2.0000 Cl- = SmCl2+ + -llnl_gamma 4.00 + -analytic 2.281016e+03 3.925331e-01 -1.428638e+05 -8.201281e+02 1.049088e+07 -7.124929e-05 +1.0000 Sm+3 + 3.0000 Cl- = SmCl3 + -llnl_gamma 3.00 + -analytic 3.853217e+03 6.465108e-01 -2.408464e+05 -1.384141e+03 1.769124e+07 -1.169658e-04 +1.0000 Sm+3 + 4.0000 Cl- = SmCl4- + -llnl_gamma 4.00 + -analytic 4.104557e+03 6.743588e-01 -2.554783e+05 -1.473901e+03 1.871554e+07 -1.217529e-04 +1.0000 F- + 1.0000 Sm+3 = SmF+2 + -llnl_gamma 4.50 + -analytic 2.745204e+02 6.861834e-02 -1.342297e+04 -1.015858e+02 5.847948e+05 -1.351130e-05 +2.0000 F- + 1.0000 Sm+3 = SmF2+ + -llnl_gamma 4.00 + -analytic 1.497024e+03 2.740608e-01 -8.876529e+04 -5.405925e+02 6.142959e+06 -5.070644e-05 +3.0000 F- + 1.0000 Sm+3 = SmF3 + -llnl_gamma 3.00 + -analytic 2.503692e+03 4.441281e-01 -1.473816e+05 -9.047946e+02 1.022890e+07 -8.192310e-05 +4.0000 F- + 1.0000 Sm+3 = SmF4- + -llnl_gamma 4.00 + -analytic 4.444752e+03 7.246991e-01 -2.750671e+05 -1.592792e+03 2.039432e+07 -1.303378e-04 +1.0000 Sm+3 + 1.0000 HPO4-2 + 1.0000 H+ = SmH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.459955e+03 4.220095e-01 -1.553338e+05 -8.813904e+02 1.184183e+07 -7.618294e-05 +1.0000 HCO3- + 1.0000 Sm+3 = SmHCO3+2 + -llnl_gamma 4.50 + -analytic 6.986635e+02 1.325926e-01 -4.255509e+04 -2.528280e+02 3.053558e+06 -2.453431e-05 +1.0000 NO3- + 1.0000 Sm+3 = SmNO3+2 + -llnl_gamma 4.50 + -analytic 1.355992e+03 2.296644e-01 -8.559375e+04 -4.876250e+02 6.640755e+06 -4.131502e-05 +1.0000 H2O + 1.0000 Sm+3 = SmO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.693213e+03 -2.560339e-01 1.100698e+05 6.007996e+02 -9.753106e+06 4.417315e-05 +2.0000 H2O + 1.0000 Sm+3 = SmO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.517616e+03 -5.520183e-01 2.241125e+05 1.252003e+03 -1.916983e+07 9.678960e-05 +2.0000 H2O + 1.0000 Sm+3 = SmO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -8.767063e+02 -1.367123e-01 5.563090e+04 3.111557e+02 -6.159642e+06 2.285319e-05 +1.0000 H2O + 1.0000 Sm+3 = SmOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.347104e+03 -2.023853e-01 8.770963e+04 4.783041e+02 -7.450300e+06 3.507244e-05 +1.0000 SO4-2 + 1.0000 Sm+3 = SmSO4+ + -llnl_gamma 4.00 + -analytic 2.275576e+03 3.865889e-01 -1.410150e+05 -8.168171e+02 1.017340e+07 -7.025749e-05 +1.0000 H2O + 1.0000 Sn+2 = SnO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -2.956239e+02 -4.449456e-02 2.046801e+04 1.031917e+02 -2.085081e+06 7.460310e-06 +1.0000 H2O + 1.0000 Sn+2 = SnOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -4.282177e+02 -6.515842e-02 2.871762e+04 1.514308e+02 -2.530783e+06 1.127173e-05 +1.0000 HCO3- + 1.0000 Sr+2 = Sr(HCO3)+ + -llnl_gamma 4.00 + -analytic 1.510821e+03 2.557528e-01 -9.704379e+04 -5.404106e+02 7.291828e+06 -4.600327e-05 +1.0000 Sr+2 + 1.0000 H2AsO4- = SrAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 2.692434e+03 4.099799e-01 -1.782162e+05 -9.565216e+02 1.303545e+07 -7.258398e-05 +1.0000 HCO3- + 1.0000 Sr+2 = SrCO3 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.636277e+03 2.664388e-01 -1.036971e+05 -5.872810e+02 7.484280e+06 -4.798823e-05 +1.0000 Sr+2 + 1.0000 Cl- = SrCl+ + -llnl_gamma 4.00 + -analytic 1.386480e+03 2.358658e-01 -8.829176e+04 -4.974943e+02 6.648320e+06 -4.251286e-05 +1.0000 F- + 1.0000 Sr+2 = SrF+ + -llnl_gamma 4.00 + -analytic 1.309155e+03 2.229588e-01 -8.314563e+04 -4.698468e+02 6.257057e+06 -4.020461e-05 +1.0000 Sr+2 + 1.0000 H2AsO3- = SrH2AsO3+ + -llnl_gamma 4.00 + -analytic 1.404771e+03 2.356207e-01 -8.897165e+04 -5.036384e+02 6.632860e+06 -4.247862e-05 +1.0000 Sr+2 + 1.0000 H2AsO4- = SrH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.411508e+03 2.373566e-01 -8.968471e+04 -5.058431e+02 6.725865e+06 -4.275076e-05 +1.0000 Sr+2 + 1.0000 H2AsO4- = SrHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.594871e+03 2.621025e-01 -1.007685e+05 -5.727435e+02 7.365342e+06 -4.723129e-05 +1.0000 H2O + 1.0000 Sr+2 = SrOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -4.582015e+02 -6.923212e-02 2.804867e+04 1.618144e+02 -2.732828e+06 1.191591e-05 +1.0000 HCO3- + 1.0000 Tb+3 = TbCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 6.065467e+02 1.124549e-01 -3.271177e+04 -2.235714e+02 1.969132e+06 -2.122560e-05 +1.0000 Tb+3 + 1.0000 Cl- = TbCl+2 + -llnl_gamma 4.50 + -analytic 8.744982e+02 1.600680e-01 -5.447063e+04 -3.156504e+02 3.976355e+06 -2.933444e-05 +1.0000 Tb+3 + 2.0000 Cl- = TbCl2+ + -llnl_gamma 4.00 + -analytic 2.139401e+03 3.749336e-01 -1.336991e+05 -7.703650e+02 9.824830e+06 -6.825002e-05 +1.0000 Tb+3 + 3.0000 Cl- = TbCl3 + -llnl_gamma 3.00 + -analytic 3.571853e+03 6.103085e-01 -2.229830e+05 -1.284940e+03 1.642883e+07 -1.106780e-04 +1.0000 Tb+3 + 4.0000 Cl- = TbCl4- + -llnl_gamma 4.00 + -analytic 4.076452e+03 6.790783e-01 -2.555976e+05 -1.464339e+03 1.901900e+07 -1.225113e-04 +1.0000 F- + 1.0000 Tb+3 = TbF+2 + -llnl_gamma 4.50 + -analytic 8.496272e+01 4.154402e-02 -7.670333e+02 -3.452045e+01 -4.045439e+05 -8.842640e-06 +2.0000 F- + 1.0000 Tb+3 = TbF2+ + -llnl_gamma 4.00 + -analytic 1.289838e+03 2.461540e-01 -7.534560e+04 -4.672687e+02 5.156078e+06 -4.587509e-05 +3.0000 F- + 1.0000 Tb+3 = TbF3 + -llnl_gamma 3.00 + -analytic 2.223281e+03 4.077530e-01 -1.296451e+05 -8.055714e+02 8.986408e+06 -7.558705e-05 +4.0000 F- + 1.0000 Tb+3 = TbF4- + -llnl_gamma 4.00 + -analytic 4.474235e+03 7.376502e-01 -2.791225e+05 -1.603206e+03 2.102441e+07 -1.324434e-04 +1.0000 Tb+3 + 1.0000 HPO4-2 + 1.0000 H+ = TbH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.346107e+03 4.064490e-01 -1.477310e+05 -8.413466e+02 1.125866e+07 -7.351542e-05 +1.0000 HCO3- + 1.0000 Tb+3 = TbHCO3+2 + -llnl_gamma 4.50 + -analytic 1.142668e+03 2.005279e-01 -7.189786e+04 -4.113291e+02 5.528124e+06 -3.631286e-05 +1.0000 NO3- + 1.0000 Tb+3 = TbNO3+2 + -llnl_gamma 4.50 + -analytic 1.379473e+03 2.340492e-01 -8.749352e+04 -4.960596e+02 6.841722e+06 -4.203010e-05 +1.0000 H2O + 1.0000 Tb+3 = TbO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.887226e+03 -2.852846e-01 1.234085e+05 6.693432e+02 -1.081213e+07 4.923006e-05 +2.0000 H2O + 1.0000 Tb+3 = TbO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.814646e+03 -5.965612e-01 2.442471e+05 1.357126e+03 -2.072096e+07 1.045518e-04 +2.0000 H2O + 1.0000 Tb+3 = TbO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.794451e+03 -2.803223e-01 1.158887e+05 6.377944e+02 -1.077337e+07 4.835520e-05 +1.0000 H2O + 1.0000 Tb+3 = TbOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.506882e+03 -2.260279e-01 9.889109e+04 5.345778e+02 -8.364394e+06 3.910063e-05 +1.0000 SO4-2 + 1.0000 Tb+3 = TbSO4+ + -llnl_gamma 4.00 + -analytic 2.158120e+03 3.691452e-01 -1.331293e+05 -7.753398e+02 9.532920e+06 -6.723985e-05 +1.0000 Tl+ + 1.0000 Cl- = TlCl + -llnl_gamma 3.00 + -analytic 1.994005e+03 3.196744e-01 -1.288854e+05 -7.115508e+02 9.841467e+06 -5.696443e-05 +1.0000 Tl+3 + 1.0000 Cl- = TlCl+2 + -llnl_gamma 4.50 + -analytic -3.248135e+03 -4.847945e-01 2.199403e+05 1.150424e+03 -1.730199e+07 8.488280e-05 +1.0000 F- + 1.0000 Tl+ = TlF + -llnl_gamma 3.00 + -analytic 1.518544e+03 2.490380e-01 -9.649997e+04 -5.435571e+02 7.181893e+06 -4.479785e-05 +1.0000 H2O + 1.0000 Tl+3 = TlO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.664120e+03 -2.575377e-01 1.141254e+05 5.905973e+02 -9.902520e+06 4.440900e-05 +2.0000 H2O + 1.0000 Tl+3 = TlO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.291434e+03 -5.243908e-01 2.167493e+05 1.171950e+03 -1.832944e+07 9.190430e-05 +1.0000 H2O + 1.0000 Tl+ = TlOH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.225800e+02 1.289993e-02 -5.746357e+03 -4.440542e+01 3.761641e+05 -2.289285e-06 +1.0000 H2O + 1.0000 Tl+3 = TlOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -7.784376e+02 -1.194649e-01 5.342288e+04 2.754166e+02 -4.475485e+06 2.067962e-05 +1.0000 HCO3- + 1.0000 Tm+3 = TmCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.513979e+03 3.960597e-01 -1.614322e+05 -8.981060e+02 1.230786e+07 -7.012217e-05 +1.0000 Tm+3 + 1.0000 Cl- = TmCl+2 + -llnl_gamma 4.50 + -analytic 9.488265e+02 1.714726e-01 -5.949844e+04 -3.420136e+02 4.388881e+06 -3.131096e-05 +1.0000 Tm+3 + 2.0000 Cl- = TmCl2+ + -llnl_gamma 4.00 + -analytic 2.281663e+03 3.967881e-01 -1.434270e+05 -8.207935e+02 1.063961e+07 -7.201419e-05 +1.0000 Tm+3 + 3.0000 Cl- = TmCl3 + -llnl_gamma 3.00 + -analytic 3.487922e+03 5.993135e-01 -2.173693e+05 -1.255603e+03 1.603355e+07 -1.087835e-04 +1.0000 Tm+3 + 4.0000 Cl- = TmCl4- + -llnl_gamma 4.00 + -analytic 4.414625e+03 7.321171e-01 -2.784985e+05 -1.584575e+03 2.093783e+07 -1.317012e-04 +1.0000 F- + 1.0000 Tm+3 = TmF+2 + -llnl_gamma 4.50 + -analytic 6.949571e+01 3.917905e-02 8.931795e+01 -2.885240e+01 -4.581454e+05 -8.403174e-06 +2.0000 F- + 1.0000 Tm+3 = TmF2+ + -llnl_gamma 4.00 + -analytic 1.295789e+03 2.477913e-01 -7.585154e+04 -4.693110e+02 5.206783e+06 -4.616306e-05 +3.0000 F- + 1.0000 Tm+3 = TmF3 + -llnl_gamma 3.00 + -analytic 2.124408e+03 3.943538e-01 -1.231751e+05 -7.705879e+02 8.507168e+06 -7.326786e-05 +4.0000 F- + 1.0000 Tm+3 = TmF4- + -llnl_gamma 4.00 + -analytic 4.865920e+03 7.978805e-01 -3.060328e+05 -1.741767e+03 2.327352e+07 -1.427462e-04 +1.0000 Tm+3 + 1.0000 HPO4-2 + 1.0000 H+ = TmH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.478953e+03 4.265936e-01 -1.566450e+05 -8.884829e+02 1.198983e+07 -7.699957e-05 +1.0000 HCO3- + 1.0000 Tm+3 = TmHCO3+2 + -llnl_gamma 4.50 + -analytic 6.699096e+02 1.294741e-01 -4.087180e+04 -2.428118e+02 2.981702e+06 -2.397485e-05 +1.0000 NO3- + 1.0000 Tm+3 = TmNO3+2 + -llnl_gamma 4.50 + -analytic 1.626304e+03 2.714587e-01 -1.040623e+05 -5.837100e+02 8.178425e+06 -4.851721e-05 +1.0000 H2O + 1.0000 Tm+3 = TmO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.845195e+03 -2.790431e-01 1.203275e+05 6.545741e+02 -1.051004e+07 4.820618e-05 +2.0000 H2O + 1.0000 Tm+3 = TmO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.935169e+03 -6.135403e-01 2.524855e+05 1.399715e+03 -2.128359e+07 1.075162e-04 +2.0000 H2O + 1.0000 Tm+3 = TmO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.939714e+03 -2.998038e-01 1.260769e+05 6.887218e+02 -1.155501e+07 5.164375e-05 +1.0000 H2O + 1.0000 Tm+3 = TmOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.468037e+03 -2.196881e-01 9.621698e+04 5.207470e+02 -8.125105e+06 3.799717e-05 +1.0000 SO4-2 + 1.0000 Tm+3 = TmSO4+ + -llnl_gamma 4.00 + -analytic 2.203564e+03 3.763154e-01 -1.359666e+05 -7.915465e+02 9.751163e+06 -6.852002e-05 +1.0000 H2O + 1.0000 U+3 = U(OH)+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.420806e+03 -2.145848e-01 9.375213e+04 5.043232e+02 -7.962387e+06 3.713166e-05 +1.0000 H2O + 1.0000 U+4 = U(OH)+3 + 1.0000 H+ + -llnl_gamma 5.00 + -analytic -2.237297e+03 -3.349291e-01 1.495929e+05 7.936580e+02 -1.224681e+07 5.796106e-05 +1.0000 H2O + 1.0000 U+3 = UO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.672715e+03 -2.546154e-01 1.100967e+05 5.936967e+02 -9.712496e+06 4.394176e-05 +1.0000 H2O + 1.0000 U+4 = UO+2 + 2.0000 H+ + -llnl_gamma 4.50 + -analytic -2.717396e+03 -4.086313e-01 1.831560e+05 9.635254e+02 -1.525132e+07 7.055534e-05 +2.0000 H2O + 1.0000 U+4 = UO2 + 4.0000 H+ + -llnl_gamma 3.00 + -analytic -3.921624e+03 -5.809050e-01 2.655101e+05 1.387002e+03 -2.192860e+07 1.001659e-04 +1.0000 H2O + 1.0000 UO2+ = UO2OH + 1.0000 H+ + -llnl_gamma 3.00 + -analytic -2.915560e+02 -3.808909e-02 1.576329e+04 1.005387e+02 -1.547736e+06 6.516387e-06 +1.0000 H2O + 1.0000 UO2+2 = UO2OH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -7.981049e+02 -1.208657e-01 5.307097e+04 2.825839e+02 -4.535720e+06 2.090809e-05 +1.0000 H2O + 1.0000 UO2+2 = UO3 + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -8.052985e+02 -1.187669e-01 5.411473e+04 2.827536e+02 -4.739153e+06 2.036751e-05 +1.0000 H2O + 1.0000 UO2+ = UO3- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.392864e+03 -2.250908e-01 7.899735e+04 4.963612e+02 -6.564974e+06 4.049105e-05 +2.0000 H2O + 1.0000 UO2+2 = UO4-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.543142e+03 -5.763130e-01 2.229711e+05 1.262332e+03 -1.785106e+07 1.027576e-04 +1.0000 H2O + 1.0000 V+3 = VO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.871597e+03 -2.859857e-01 1.266654e+05 6.637739e+02 -1.089781e+07 4.932569e-05 +2.0000 H2O + 1.0000 VO2+ = VO4-3 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.653565e+03 -7.527357e-01 2.906294e+05 1.661006e+03 -2.212829e+07 1.350768e-04 +1.0000 H2O + 1.0000 V+2 = VOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -5.530373e+02 -7.889934e-02 3.605522e+04 1.947712e+02 -3.043945e+06 1.358022e-05 +1.0000 H2O + 1.0000 V+3 = VOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.445844e+03 -2.205211e-01 9.731308e+04 5.131452e+02 -8.159397e+06 3.818733e-05 +1.0000 H2O + 1.0000 VO+2 = VOOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -4.727444e+02 -7.282600e-02 3.168690e+04 1.667334e+02 -2.766010e+06 1.262458e-05 +1.0000 H2O + 1.0000 Y+3 = YO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.927581e+03 -2.934571e-01 1.264355e+05 6.836449e+02 -1.106790e+07 5.068108e-05 +2.0000 H2O + 1.0000 Y+3 = YO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -4.059258e+03 -6.342824e-01 2.601589e+05 1.443679e+03 -2.201164e+07 1.111315e-04 +1.0000 H2O + 1.0000 Y+3 = YOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.483773e+03 -2.248665e-01 9.769713e+04 5.264949e+02 -8.274418e+06 3.894716e-05 +1.0000 HCO3- + 1.0000 Yb+3 = YbCO3+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic 2.468731e+03 3.900023e-01 -1.582551e+05 -8.822438e+02 1.204101e+07 -6.912403e-05 +1.0000 Yb+3 + 1.0000 Cl- = YbCl+2 + -llnl_gamma 4.50 + -analytic 8.790543e+02 1.607735e-01 -5.473261e+04 -3.173221e+02 3.994687e+06 -2.946847e-05 +1.0000 Yb+3 + 2.0000 Cl- = YbCl2+ + -llnl_gamma 4.00 + -analytic 2.224236e+03 3.868631e-01 -1.396175e+05 -8.002681e+02 1.032099e+07 -7.024446e-05 +1.0000 Yb+3 + 3.0000 Cl- = YbCl3 + -llnl_gamma 3.00 + -analytic 3.467037e+03 5.959768e-01 -2.162352e+05 -1.248061e+03 1.595450e+07 -1.081510e-04 +1.0000 Yb+3 + 4.0000 Cl- = YbCl4- + -llnl_gamma 4.00 + -analytic 4.269481e+03 7.074902e-01 -2.683589e+05 -1.532969e+03 2.004667e+07 -1.274188e-04 +1.0000 F- + 1.0000 Yb+3 = YbF+2 + -llnl_gamma 4.50 + -analytic 2.706725e+01 3.268433e-02 3.112481e+03 -1.392416e+01 -7.130625e+05 -7.295413e-06 +2.0000 F- + 1.0000 Yb+3 = YbF2+ + -llnl_gamma 4.00 + -analytic 1.243218e+03 2.391862e-01 -7.204243e+04 -4.507698e+02 4.877375e+06 -4.468733e-05 +3.0000 F- + 1.0000 Yb+3 = YbF3 + -llnl_gamma 3.00 + -analytic 2.116488e+03 3.915894e-01 -1.222032e+05 -7.678027e+02 8.384816e+06 -7.280123e-05 +4.0000 F- + 1.0000 Yb+3 = YbF4- + -llnl_gamma 4.00 + -analytic 4.737112e+03 7.760141e-01 -2.967114e+05 -1.696142e+03 2.245333e+07 -1.389907e-04 +1.0000 Yb+3 + 1.0000 HPO4-2 + 1.0000 H+ = YbH2PO4+2 + -llnl_gamma 4.50 + -analytic 2.424416e+03 4.175873e-01 -1.531066e+05 -8.689609e+02 1.171939e+07 -7.538705e-05 +1.0000 HCO3- + 1.0000 Yb+3 = YbHCO3+2 + -llnl_gamma 4.50 + -analytic 5.645979e+02 1.139374e-01 -3.347091e+04 -2.057031e+02 2.357064e+06 -2.133860e-05 +1.0000 NO3- + 1.0000 Yb+3 = YbNO3+2 + -llnl_gamma 4.50 + -analytic 1.462415e+03 2.470094e-01 -9.283876e+04 -5.257754e+02 7.255030e+06 -4.433253e-05 +1.0000 H2O + 1.0000 Yb+3 = YbO+ + 2.0000 H+ + -llnl_gamma 4.00 + -analytic -1.925219e+03 -2.907148e-01 1.258273e+05 6.828268e+02 -1.095830e+07 5.020277e-05 +2.0000 H2O + 1.0000 Yb+3 = YbO2- + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.931495e+03 -6.134676e-01 2.521206e+05 1.398555e+03 -2.125089e+07 1.075324e-04 +2.0000 H2O + 1.0000 Yb+3 = YbO2H + 3.0000 H+ + -llnl_gamma 3.00 + -analytic -1.943952e+03 -3.011420e-01 1.263949e+05 6.903643e+02 -1.157921e+07 5.189386e-05 +1.0000 H2O + 1.0000 Yb+3 = YbOH+2 + 1.0000 H+ + -llnl_gamma 4.50 + -analytic -1.489938e+03 -2.236472e-01 9.739281e+04 5.287677e+02 -8.190893e+06 3.876272e-05 +1.0000 SO4-2 + 1.0000 Yb+3 = YbSO4+ + -llnl_gamma 4.00 + -analytic 2.150376e+03 3.683085e-01 -1.324256e+05 -7.727129e+02 9.472863e+06 -6.713209e-05 +1.0000 Zn+2 + 1.0000 H2AsO4- = ZnAsO4- + 2.0000 H+ + -llnl_gamma 4.00 + -analytic 3.687814e+03 5.568396e-01 -2.441964e+05 -1.308963e+03 1.836270e+07 -9.782779e-05 +1.0000 Zn+2 + 1.0000 Cl- = ZnCl+ + -llnl_gamma 4.00 + -analytic 7.750966e+02 1.442227e-01 -4.820654e+04 -2.790683e+02 3.278162e+06 -2.662350e-05 +1.0000 Zn+2 + 2.0000 Cl- = ZnCl2 + -llnl_gamma 3.00 + -analytic 2.702997e+03 4.600868e-01 -1.722206e+05 -9.690158e+02 1.284055e+07 -8.307327e-05 +1.0000 Zn+2 + 3.0000 Cl- = ZnCl3- + -llnl_gamma 4.00 + -analytic 2.547197e+03 4.414549e-01 -1.623187e+05 -9.150237e+02 1.226940e+07 -7.973068e-05 +1.0000 F- + 1.0000 Zn+2 = ZnF+ + -llnl_gamma 4.00 + -analytic 1.239174e+03 2.130569e-01 -7.803942e+04 -4.450483e+02 5.827778e+06 -3.852972e-05 +1.0000 Zn+2 + 1.0000 H2AsO4- = ZnH2AsO4+ + -llnl_gamma 4.00 + -analytic 1.084372e+03 1.855872e-01 -6.766026e+04 -3.900636e+02 5.015168e+06 -3.367377e-05 +1.0000 Zn+2 + 1.0000 H2AsO4- = ZnHAsO4 + 1.0000 H+ + -llnl_gamma 3.00 + -analytic 1.024910e+03 1.766129e-01 -6.181700e+04 -3.711856e+02 4.271521e+06 -3.239514e-05 +1.0000 H2O + 1.0000 Zn+2 = ZnO + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -9.215978e+02 -1.365854e-01 5.941629e+04 3.248633e+02 -5.469962e+06 2.339550e-05 +2.0000 H2O + 1.0000 Zn+2 = ZnO2-2 + 4.0000 H+ + -llnl_gamma 4.00 + -analytic -3.170533e+03 -5.165804e-01 1.950712e+05 1.129944e+03 -1.562783e+07 9.246168e-05 +1.0000 H2O + 1.0000 Zn+2 = ZnOH+ + 1.0000 H+ + -llnl_gamma 4.00 + -analytic -1.025888e+03 -1.536794e-01 6.675513e+04 3.641689e+02 -5.755596e+06 2.659733e-05 +1.0000 H+ + 1.0000 ZrO+2 = Zr(OH)+3 + -llnl_gamma 5.00 + -analytic 5.899537e+02 9.120981e-02 -4.037084e+04 -2.091823e+02 3.586679e+06 -1.567872e-05 +2.0000 H+ + 1.0000 ZrO+2 = Zr+4 + 1.0000 H2O + -llnl_gamma 11.00 + -analytic 2.429200e+03 3.621797e-01 -1.633959e+05 -8.608567e+02 1.353186e+07 -6.252062e-05 +1.0000 H2O + 1.0000 ZrO+2 = ZrO2 + 2.0000 H+ + -llnl_gamma 3.00 + -analytic -2.019674e+03 -2.924568e-01 1.354911e+05 7.120597e+02 -1.102140e+07 5.041529e-05 + + +PHASES +ACMITE +Na1Fe1Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 1.0000 Fe+3 + 1.0000 Na+ + -analytic 1.633983e+03 2.434977e-01 -1.110167e+05 -5.790309e+02 9.508411e+06 -4.183255e-05 +AKERMANITE +Ca2Mg1Si2O7 + 6.0000 H+ = 3.0000 H2O + 2.0000 SiO2 + 2.0000 Ca+2 + 1.0000 Mg+2 + -analytic 1.510305e+03 2.194274e-01 -9.003114e+04 -5.336446e+02 9.061443e+06 -3.750479e-05 +AKIMOTOITE +Mg1Si1O3 + 2.0000 H+ = 1.0000 Mg+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 7.581250e+02 1.130965e-01 -4.534155e+04 -2.686686e+02 4.456340e+06 -1.939485e-05 +ALBITE +Na1Al1Si3O8 + 4.0000 H+ = 2.0000 H2O + 3.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 1.584385e+03 2.378667e-01 -1.055810e+05 -5.631080e+02 9.173364e+06 -4.104019e-05 +ALBITE(HIGH) +Na1Al1Si3O8 + 4.0000 H+ = 2.0000 H2O + 3.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 1.719798e+03 2.570958e-01 -1.144499e+05 -6.109771e+02 9.984702e+06 -4.400182e-05 +ALMANDINE +Fe3Al2Si3O12 + 12.0000 H+ = 2.0000 Al+3 + 6.0000 H2O + 3.0000 SiO2 + 3.0000 Fe+2 + -analytic 7.556398e+03 1.112687e+00 -4.970974e+05 -2.678899e+03 4.268413e+07 -1.916952e-04 +AMESITE(14A) +Mg4Al4Si2O18H8 + 20.0000 H+ = 14.0000 H2O + 2.0000 SiO2 + 4.0000 Al+3 + 4.0000 Mg+2 + -analytic 1.575503e+04 2.333219e+00 -1.045595e+06 -5.581686e+03 8.852757e+07 -4.033003e-04 +ANALCITE +Na1Al1Si2O7H2 + 4.0000 H+ = 3.0000 H2O + 2.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 2.107366e+03 3.144454e-01 -1.405642e+05 -7.472809e+02 1.213278e+07 -5.448608e-05 +ANDALUSITE +Al2Si1O5 + 6.0000 H+ = 2.0000 Al+3 + 3.0000 H2O + 1.0000 SiO2 + -analytic 5.480197e+03 8.088642e-01 -3.638496e+05 -1.943421e+03 3.052019e+07 -1.395727e-04 +ANDRADITE +Ca3Fe2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 3.0000 Ca+2 + 2.0000 Fe+3 + -analytic 5.497650e+03 8.029857e-01 -3.642886e+05 -1.945038e+03 3.150958e+07 -1.379580e-04 +ANHYDRITE +Ca1S1O4 = 1.0000 SO4-2 + 1.0000 Ca+2 + -analytic -2.863170e+03 -4.841754e-01 1.822334e+05 1.025305e+03 -1.364614e+07 8.687824e-05 +ANKERITE +Ca1Fe1C2O6 + 2.0000 H+ = 2.0000 HCO3- + 1.0000 Ca+2 + 1.0000 Fe+2 + -analytic -2.265990e+03 -3.973969e-01 1.409792e+05 8.156098e+02 -1.004404e+07 7.202584e-05 +ANNITE +K1Fe3Al1Si3O12H2 + 10.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 6.0000 H2O + 3.0000 SiO2 + 3.0000 Fe+2 + -analytic 4.601814e+03 6.777942e-01 -3.035427e+05 -1.629389e+03 2.639250e+07 -1.166572e-04 +ANORTHITE +Ca1Al2Si2O8 + 8.0000 H+ = 4.0000 H2O + 2.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 5.677951e+03 8.364061e-01 -3.746051e+05 -2.013241e+03 3.186129e+07 -1.441751e-04 +ANTHOPHYLLITE +Mg7Si8O24H2 + 14.0000 H+ = 7.0000 Mg+2 + 8.0000 H2O + 8.0000 SiO2 + -analytic 5.066666e+03 7.574691e-01 -3.247638e+05 -1.796109e+03 3.000958e+07 -1.299046e-04 +ANTIGORITE +Mg48Si34O147H62 + 96.0000 H+ = 48.0000 Mg+2 + 79.0000 H2O + 34.0000 SiO2 + -analytic 4.370474e+04 6.533885e+00 -2.855089e+06 -1.546535e+04 2.547148e+08 -1.127965e-03 +ARAGONITE +Ca1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Ca+2 + -analytic -1.318284e+03 -2.270686e-01 8.321727e+04 4.739714e+02 -6.027647e+06 4.091062e-05 +Al-FREE_CHLORITE +Mg6Si4O18H8 + 12.0000 H+ = 6.0000 Mg+2 + 10.0000 H2O + 4.0000 SiO2 + -analytic 5.570683e+03 8.334421e-01 -3.636014e+05 -1.971115e+03 3.243462e+07 -1.439608e-04 +Al-MULLITE +Al2.5Si0.5O4.75 + 7.5000 H+ = 2.5000 Al+3 + 3.7500 H2O + 0.5000 SiO2 + -analytic 7.131829e+03 1.052687e+00 -4.695425e+05 -2.529298e+03 3.964357e+07 -1.817628e-04 +Al-PEROVSKITE +Al2O3 + 6.0000 H+ = 3.0000 H2O + 2.0000 Al+3 + -analytic 5.866272e+03 8.652513e-01 -3.873616e+05 -2.079729e+03 3.258323e+07 -1.494198e-04 +BADDELEYITE +Zr1O2 + 2.0000 H+ = 1.0000 H2O + 1.0000 ZrO+2 + -analytic 2.056091e+03 3.045998e-01 -1.395220e+05 -7.292818e+02 1.149863e+07 -5.259734e-05 +BIXBYITE +Mn2O3 + 6.0000 H+ = 3.0000 H2O + 2.0000 Mn+3 + -analytic 5.632166e+03 8.312952e-01 -3.784373e+05 -1.997148e+03 3.131767e+07 -1.436638e-04 +BOEHMITE +Al1O2H1 + 3.0000 H+ = 2.0000 H2O + 1.0000 Al+3 + -analytic 2.959477e+03 4.370429e-01 -1.971896e+05 -1.048718e+03 1.647195e+07 -7.553191e-05 +BRUCITE +Mg1O2H2 + 2.0000 H+ = 2.0000 H2O + 1.0000 Mg+2 + -analytic 1.204268e+03 1.791464e-01 -7.774266e+04 -4.257514e+02 6.887019e+06 -3.101734e-05 +CALCITE +Ca1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Ca+2 + -analytic -1.319683e+03 -2.267598e-01 8.358349e+04 4.742068e+02 -6.080031e+06 4.083996e-05 +CARNEGIEITE(HIGH) +Na1Al1Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 2.504295e+03 3.711877e-01 -1.645605e+05 -8.876132e+02 1.421913e+07 -6.398702e-05 +CARNEGIEITE(LOW) +Na1Al1Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 2.485211e+03 3.687206e-01 -1.637808e+05 -8.807027e+02 1.408262e+07 -6.380333e-05 +CELADONITE +K1Mg1Al1Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 4.0000 SiO2 + 1.0000 K+ + 1.0000 Al+3 + 1.0000 Mg+2 + -analytic 2.517363e+03 3.745831e-01 -1.684667e+05 -8.916601e+02 1.455957e+07 -6.434947e-05 +CHRYSOTILE +Mg3Si2O9H4 + 6.0000 H+ = 3.0000 Mg+2 + 5.0000 H2O + 2.0000 SiO2 + -analytic 2.794676e+03 4.172220e-01 -1.823221e+05 -9.887265e+02 1.627135e+07 -7.199122e-05 +CLINOCHLORE(ORDERED) +Mg5Al2Si3O18H8 + 16.0000 H+ = 12.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 5.0000 Mg+2 + -analytic 1.063948e+04 1.580293e+00 -7.042093e+05 -3.768466e+03 6.032967e+07 -2.731447e-04 +CLINOHUMITE +Mg9Si4O18H2 + 18.0000 H+ = 9.0000 Mg+2 + 10.0000 H2O + 4.0000 SiO2 + -analytic 8.947647e+03 1.328271e+00 -5.710272e+05 -3.168604e+03 5.163590e+07 -2.287335e-04 +CLINOZOISITE +Ca2Al3Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 3.0000 SiO2 + 3.0000 Al+3 + 2.0000 Ca+2 + -analytic 8.802846e+03 1.295973e+00 -5.817574e+05 -3.119511e+03 4.948893e+07 -2.233448e-04 +CLINO_ENSTATITE +Mg2Si2O6 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 2.0000 SiO2 + -analytic 1.556979e+03 2.319430e-01 -9.915941e+04 -5.519254e+02 9.156301e+06 -3.969974e-05 +COESITE +Si1O2 = 1.0000 SiO2 + -analytic -3.982506e+02 -5.777976e-02 2.628323e+04 1.404801e+02 -2.159309e+06 1.005077e-05 +COPPER +Cu1 + 2.0000 H+ + 0.5000 O2 = 1.0000 H2O + 1.0000 Cu+2 + -analytic 5.283551e+02 7.051904e-02 -2.709218e+04 -1.862884e+02 3.262843e+06 -1.171983e-05 +CORDIERITE +Mg2Al4Si5O18 + 16.0000 H+ = 8.0000 H2O + 5.0000 SiO2 + 4.0000 Al+3 + 2.0000 Mg+2 + -analytic 1.214935e+04 1.797017e+00 -8.017864e+05 -4.309844e+03 6.824790e+07 -3.097583e-04 +CORUNDUM +Al2O3 + 6.0000 H+ = 3.0000 H2O + 2.0000 Al+3 + -analytic 5.873276e+03 8.663450e-01 -3.892969e+05 -2.082209e+03 3.261538e+07 -1.496183e-04 +CRISTOBALITE(HIGH) +Si1O2 = 1.0000 SiO2 + -analytic -3.807843e+02 -5.568704e-02 2.498194e+04 1.343649e+02 -2.018039e+06 9.765490e-06 +CUMMINGTONITE +Mg7Si8O24H2 + 14.0000 H+ = 7.0000 Mg+2 + 8.0000 H2O + 8.0000 SiO2 + -analytic 5.056937e+03 7.561621e-01 -3.239603e+05 -1.792735e+03 2.994586e+07 -1.296921e-04 +CUPRITE +Cu2O1 + 2.0000 H+ = 1.0000 H2O + 2.0000 Cu+ + -analytic 8.883840e+00 2.472878e-03 -3.928067e+03 -1.033234e+00 4.357022e+05 -3.319591e-07 +Ca-ESKOLA_PYROXENE +Ca0.5Al1Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 1.0000 Al+3 + 0.5000 Ca+2 + -analytic 2.441032e+03 3.597156e-01 -1.602533e+05 -8.657728e+02 1.381389e+07 -6.184283e-05 +Ca-PEROVSKITE +Ca1Si1O3 + 2.0000 H+ = 1.0000 Ca+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 1.780177e+02 2.381281e-02 -4.324033e+03 -6.204744e+01 1.243879e+06 -3.903079e-06 +Ca-TSCHERMAKS_PX +Ca1Al2Si1O6 + 8.0000 H+ = 4.0000 H2O + 1.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 6.067456e+03 8.923192e-01 -3.996637e+05 -2.150032e+03 3.397762e+07 -1.539079e-04 +CaSi-TITANITE +Ca1Si2O5 + 2.0000 H+ = 1.0000 Ca+2 + 1.0000 H2O + 2.0000 SiO2 + -analytic -1.957463e+02 -3.117516e-02 1.775795e+04 7.020966e+01 -7.744037e+05 5.777041e-06 +DAPHNITE +Fe5Al2Si3O18H8 + 16.0000 H+ = 2.0000 Al+3 + 12.0000 H2O + 3.0000 SiO2 + 5.0000 Fe+2 + -analytic 9.598147e+03 1.416918e+00 -6.366185e+05 -3.399222e+03 5.442245e+07 -2.447565e-04 +DAWSONITE +Na1Al1C1O5H2 + 3.0000 H+ = 2.0000 H2O + 1.0000 HCO3- + 1.0000 Al+3 + 1.0000 Na+ + -analytic 9.613983e+02 1.123195e-01 -7.104641e+04 -3.327858e+02 6.815603e+06 -1.986709e-05 +DEERITE +Fe18Si12O50H10 + 42.0000 H+ = 26.0000 H2O + 12.0000 SiO2 + 12.0000 Fe+2 + 6.0000 Fe+3 + -analytic 2.169053e+04 3.198441e+00 -1.444354e+06 -7.685920e+03 1.239370e+08 -5.512826e-04 +DIAMOND +C1 + 1.0000 H2O + 1.0000 O2 = 1.0000 H+ + 1.0000 HCO3- + -analytic -2.887562e+03 -4.710401e-01 2.090728e+05 1.029431e+03 -1.466384e+07 8.391238e-05 +DIASPORE +Al1O2H1 + 3.0000 H+ = 2.0000 H2O + 1.0000 Al+3 + -analytic 2.969931e+03 4.384516e-01 -1.982317e+05 -1.052265e+03 1.655465e+07 -7.584362e-05 +DIOPSIDE +Ca1Mg1Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 1.0000 Ca+2 + 1.0000 Mg+2 + -analytic 9.756730e+02 1.424302e-01 -6.118135e+04 -3.447695e+02 5.936053e+06 -2.421514e-05 +DOLOMITE +Ca1Mg1C2O6 + 2.0000 H+ = 2.0000 HCO3- + 1.0000 Ca+2 + 1.0000 Mg+2 + -analytic -2.035624e+03 -3.623700e-01 1.259331e+05 7.342512e+02 -8.710791e+06 6.598802e-05 +EASTONITE +K1Mg2Al3Si2O12H2 + 14.0000 H+ = 8.0000 H2O + 2.0000 SiO2 + 1.0000 K+ + 3.0000 Al+3 + 2.0000 Mg+2 + -analytic 1.033276e+04 1.527106e+00 -6.836320e+05 -3.661122e+03 5.804119e+07 -2.634817e-04 +ENSTATITE +Mg2Si2O6 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 2.0000 SiO2 + -analytic 1.539015e+03 2.291768e-01 -9.799239e+04 -5.455109e+02 9.074700e+06 -3.931153e-05 +EPIDOTE(ORDERED) +Ca2Fe1Al2Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 3.0000 SiO2 + 1.0000 Fe+3 + 2.0000 Al+3 + 2.0000 Ca+2 + -analytic 8.347924e+03 1.228116e+00 -5.544979e+05 -2.957728e+03 4.703335e+07 -2.115813e-04 +ESKOLAITE +Cr2O3 + 6.0000 H+ = 3.0000 H2O + 2.0000 Cr+3 + -analytic 5.885406e+03 8.692201e-01 -3.922251e+05 -2.086569e+03 3.271411e+07 -1.500550e-04 +FAYALITE +Fe2Si1O4 + 4.0000 H+ = 2.0000 H2O + 2.0000 Fe+2 + 1.0000 SiO2 + -analytic 1.498345e+03 2.195068e-01 -9.597138e+04 -5.307154e+02 8.694375e+06 -3.775646e-05 +FERRI-PREHNITE +Ca2Fe1Al1Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 1.0000 Fe+3 + 1.0000 Al+3 + 2.0000 Ca+2 + -analytic 5.414639e+03 7.955599e-01 -3.595808e+05 -1.917556e+03 3.079176e+07 -1.370098e-04 +FERROACTINOLITE +Ca2Fe5Si8O24H2 + 14.0000 H+ = 2.0000 Ca+2 + 8.0000 H2O + 8.0000 SiO2 + 5.0000 Fe+2 + -analytic 2.802750e+03 4.082581e-01 -1.773055e+05 -9.918704e+02 1.731271e+07 -6.943061e-05 +FERROCARPHOLITE +Fe1Al2Si2O10H4 + 8.0000 H+ = 2.0000 Al+3 + 6.0000 H2O + 2.0000 SiO2 + 1.0000 Fe+2 + -analytic 6.101435e+03 9.026088e-01 -4.069175e+05 -2.162438e+03 3.425408e+07 -1.559869e-04 +FERROCELADONITE +K1Fe1Al1Si4O12H2 + 6.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 4.0000 H2O + 4.0000 SiO2 + 1.0000 Fe+2 + -analytic 2.299510e+03 3.407611e-01 -1.539559e+05 -8.146277e+02 1.333624e+07 -5.849154e-05 +FERROGLAUCOPHANE +Na2Fe3Al2Si8O24H2 + 14.0000 H+ = 2.0000 Na+ + 2.0000 Al+3 + 8.0000 H2O + 8.0000 SiO2 + 3.0000 Fe+2 + -analytic 5.527475e+03 8.196766e-01 -3.675016e+05 -1.958645e+03 3.229767e+07 -1.406343e-04 +FERROPERICLASE +Fe1O1 + 2.0000 H+ = 1.0000 H2O + 1.0000 Fe+2 + -analytic 9.388277e+02 1.375365e-01 -5.968680e+04 -3.324414e+02 5.353488e+06 -2.373345e-05 +FERROSILITE +Fe2Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 Fe+2 + 2.0000 SiO2 + -analytic 1.112273e+03 1.627949e-01 -7.109865e+04 -3.942251e+02 6.667365e+06 -2.786123e-05 +FERROSTILPNOMELANE +K0.5Fe5Al2Si8O30.5H12.5 + 16.5000 H+ = 0.5000 K+ + 2.0000 Al+3 + 14.5000 H2O + 8.0000 SiO2 + 5.0000 Fe+2 + -analytic 7.720149e+03 1.145688e+00 -5.164646e+05 -2.735187e+03 4.439673e+07 -1.976646e-04 +FERROSUDOITE +Fe2Al4Si3O18H8 + 16.0000 H+ = 4.0000 Al+3 + 12.0000 H2O + 3.0000 SiO2 + 2.0000 Fe+2 + -analytic 1.266153e+04 1.865209e+00 -8.429275e+05 -4.485691e+03 7.086808e+07 -3.224139e-04 +FERROTALC +Fe3Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 3.0000 Fe+2 + 4.0000 SiO2 + -analytic 1.343106e+03 1.988412e-01 -8.623538e+04 -4.761623e+02 8.228996e+06 -3.393232e-05 +FLUORAPATITE +Ca5P3O12F1 + 3.0000 H+ = 3.0000 HPO4-2 + 5.0000 Ca+2 + 1.0000 F- + -analytic -8.023628e+03 -1.407136e+00 5.022141e+05 2.880396e+03 -3.662144e+07 2.552891e-04 +FLUORPHLOGOPITE +K1Mg3Al1Si3O10F2 + 8.0000 H+ = 4.0000 H2O + 3.0000 SiO2 + 1.0000 K+ + 2.0000 F- + 1.0000 Al+3 + 3.0000 Mg+2 + -analytic 2.457573e+03 3.124231e-01 -1.693836e+05 -8.614852e+02 1.651102e+07 -5.019650e-05 +FORSTERITE +Mg2Si1O4 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 1.0000 SiO2 + -analytic 1.938645e+03 2.876368e-01 -1.236977e+05 -6.866457e+02 1.122602e+07 -4.949691e-05 +Fe-AKIMOTOITE +Fe1Si1O3 + 2.0000 H+ = 1.0000 H2O + 1.0000 Fe+2 + 1.0000 SiO2 + -analytic 5.694731e+02 8.337854e-02 -3.374112e+04 -2.017786e+02 3.398342e+06 -1.418680e-05 +Fe-ANTHOPHYLLITE +Fe7Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 7.0000 Fe+2 + 8.0000 SiO2 + -analytic 3.539640e+03 5.203341e-01 -2.288613e+05 -1.254659e+03 2.137825e+07 -8.902157e-05 +Fe-CHLORITOID +Fe1Al2Si1O7H2 + 8.0000 H+ = 2.0000 Al+3 + 5.0000 H2O + 1.0000 SiO2 + 1.0000 Fe+2 + -analytic 6.485297e+03 9.573865e-01 -4.317199e+05 -2.298183e+03 3.633074e+07 -1.652870e-04 +Fe-CORDIERITE +Fe2Al4Si5O18 + 16.0000 H+ = 4.0000 Al+3 + 8.0000 H2O + 5.0000 SiO2 + 2.0000 Fe+2 + -analytic 1.167890e+04 1.724908e+00 -7.704610e+05 -4.143481e+03 6.550488e+07 -2.973855e-04 +Fe-EPIDOTE +Ca2Fe2Al1Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 3.0000 SiO2 + 2.0000 Fe+3 + 1.0000 Al+3 + 2.0000 Ca+2 + -analytic 7.882520e+03 1.159588e+00 -5.251981e+05 -2.792384e+03 4.451905e+07 -1.997401e-04 +Fe-OSUMILITE +K1Fe2Al5Si10O30 + 20.0000 H+ = 1.0000 K+ + 5.0000 Al+3 + 10.0000 H2O + 10.0000 SiO2 + 2.0000 Fe+2 + -analytic 1.261188e+04 1.864854e+00 -8.355054e+05 -4.475628e+03 7.121557e+07 -3.208211e-04 +Fe-PEROVSKITE +Fe1Si1O3 + 2.0000 H+ = 1.0000 H2O + 1.0000 Fe+2 + 1.0000 SiO2 + -analytic 5.727325e+02 8.362499e-02 -3.107120e+04 -2.028250e+02 3.428205e+06 -1.427391e-05 +Fe-RINGWOODITE +Fe2Si1O4 + 4.0000 H+ = 2.0000 H2O + 2.0000 Fe+2 + 1.0000 SiO2 + -analytic 1.522278e+03 2.228902e-01 -9.752562e+04 -5.388425e+02 8.870008e+06 -3.837515e-05 +Fe-SAPPHIRINE(221) +Fe4Al8Si2O20 + 32.0000 H+ = 8.0000 Al+3 + 16.0000 H2O + 2.0000 SiO2 + 4.0000 Fe+2 + -analytic 2.650319e+04 3.904113e+00 -1.750150e+06 -9.394279e+03 1.479172e+08 -6.737941e-04 +Fe-SAPPHIRINE(793) +Fe3.5Al9Si1.5O20 + 34.0000 H+ = 9.0000 Al+3 + 17.0000 H2O + 1.5000 SiO2 + 3.5000 Fe+2 + -analytic 2.914826e+04 4.296633e+00 -1.923608e+06 -1.033351e+04 1.626682e+08 -7.418160e-04 +Fe-STAUROLITE +Fe4Al18Si7.5O48H4 + 62.0000 H+ = 18.0000 Al+3 + 33.0000 H2O + 7.5000 SiO2 + 4.0000 Fe+2 + -analytic 5.376977e+04 7.933759e+00 -3.568548e+06 -1.906240e+04 3.000060e+08 -1.369579e-03 +Fe-WADSLEYITE +Fe2Si1O4 + 4.0000 H+ = 2.0000 H2O + 2.0000 Fe+2 + 1.0000 SiO2 + -analytic 1.526505e+03 2.232379e-01 -9.754573e+04 -5.404353e+02 8.876432e+06 -3.835523e-05 +GEDRITE +Mg5Al4Si6O24H2 + 22.0000 H+ = 12.0000 H2O + 6.0000 SiO2 + 4.0000 Al+3 + 5.0000 Mg+2 + -analytic 1.527729e+04 2.261064e+00 -1.005545e+06 -5.416019e+03 8.625747e+07 -3.898947e-04 +GEHLENITE +Ca2Al2Si1O7 + 10.0000 H+ = 5.0000 H2O + 1.0000 SiO2 + 2.0000 Al+3 + 2.0000 Ca+2 + -analytic 6.586689e+03 9.668765e-01 -4.284807e+05 -2.333268e+03 3.702754e+07 -1.668520e-04 +GIBBSITE +Al1O3H3 + 3.0000 H+ = 3.0000 H2O + 1.0000 Al+3 + -analytic 2.958036e+03 4.377530e-01 -1.980575e+05 -1.047333e+03 1.653804e+07 -7.662719e-05 +GLAUCOPHANE +Na2Mg3Al2Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 8.0000 SiO2 + 2.0000 Na+ + 2.0000 Al+3 + 3.0000 Mg+2 + -analytic 6.156524e+03 9.177507e-01 -4.084318e+05 -2.181590e+03 3.582716e+07 -1.575703e-04 +GOETHITE +Fe1O2H1 + 3.0000 H+ = 2.0000 H2O + 1.0000 Fe+3 + -analytic 2.484756e+03 3.666709e-01 -1.678777e+05 -8.801882e+02 1.389648e+07 -6.338017e-05 +GRAPHITE +C1 + 1.0000 H2O + 1.0000 O2 = 1.0000 H+ + 1.0000 HCO3- + -analytic -2.876945e+03 -4.697632e-01 2.081587e+05 1.025709e+03 -1.458640e+07 8.372927e-05 +GREENALITE +Fe3Si2O9H4 + 6.0000 H+ = 5.0000 H2O + 3.0000 Fe+2 + 2.0000 SiO2 + -analytic 2.157865e+03 3.180521e-01 -1.413837e+05 -7.630932e+02 1.264568e+07 -5.484398e-05 +GROSSULAR +Ca3Al2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 3.0000 Ca+2 + -analytic 6.455546e+03 9.444394e-01 -4.234568e+05 -2.284882e+03 3.665004e+07 -1.624218e-04 +GRUNERITE +Fe7Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 7.0000 Fe+2 + 8.0000 SiO2 + -analytic 3.540341e+03 5.206003e-01 -2.280114e+05 -1.255118e+03 2.138024e+07 -8.907945e-05 +HALITE +Na1Cl1 = 1.0000 Na+ + 1.0000 Cl- + -analytic -1.866644e+03 -3.035995e-01 1.201109e+05 6.679925e+02 -9.172792e+06 5.414396e-05 +HEDENBERGITE +Ca1Fe1Si2O6 + 4.0000 H+ = 1.0000 Ca+2 + 2.0000 H2O + 2.0000 SiO2 + 1.0000 Fe+2 + -analytic 7.723769e+02 1.104528e-01 -4.807836e+04 -2.726504e+02 4.812262e+06 -1.867660e-05 +HEMATITE +Fe2O3 + 6.0000 H+ = 3.0000 H2O + 2.0000 Fe+3 + -analytic 4.652535e+03 6.869461e-01 -3.128491e+05 -1.649493e+03 2.591085e+07 -1.189082e-04 +HERCYNITE +Fe1Al2O4 + 8.0000 H+ = 2.0000 Al+3 + 4.0000 H2O + 1.0000 Fe+2 + -analytic 6.789795e+03 1.000367e+00 -4.479162e+05 -2.406679e+03 3.787764e+07 -1.728771e-04 +HEULANDITE +Ca1Al2Si7O24H12 + 8.0000 H+ = 10.0000 H2O + 7.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 3.911551e+03 5.883477e-01 -2.622454e+05 -1.390358e+03 2.246503e+07 -1.015937e-04 +HI-P_CLINOENSTATITE +Mg2Si2O6 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 2.0000 SiO2 + -analytic 1.551884e+03 2.310278e-01 -9.851895e+04 -5.500225e+02 9.150860e+06 -3.963150e-05 +HOLLANDITE +K1Al1Si3O8 + 4.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 2.0000 H2O + 3.0000 SiO2 + -analytic 1.744973e+03 2.574895e-01 -1.085661e+05 -6.177512e+02 1.002201e+07 -4.401521e-05 +HYDROUS-CORDIERITE +Mg2Al4Si5O19H2 + 16.0000 H+ = 9.0000 H2O + 5.0000 SiO2 + 4.0000 Al+3 + 2.0000 Mg+2 + -analytic 1.215010e+04 1.799386e+00 -8.015083e+05 -4.310748e+03 6.817161e+07 -3.103598e-04 +HYDROXY-TOPAZ +Al2Si1O6H2 + 6.0000 H+ = 2.0000 Al+3 + 4.0000 H2O + 1.0000 SiO2 + -analytic 5.498813e+03 8.129979e-01 -3.665198e+05 -1.949057e+03 3.063020e+07 -1.404958e-04 +HYDROXYAPATITE +Ca5P3O13H1 + 4.0000 H+ = 1.0000 H2O + 5.0000 Ca+2 + 3.0000 HPO4-2 + -analytic -6.631328e+03 -1.174214e+00 4.174189e+05 2.382645e+03 -2.984556e+07 2.132419e-04 +IRON +Fe1 + 2.0000 H+ + 0.5000 O2 = 1.0000 H2O + 1.0000 Fe+2 + -analytic 3.645004e+02 4.613688e-02 -7.195536e+03 -1.286900e+02 2.258638e+06 -7.784105e-06 +JADEITE +Na1Al1Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 2.105241e+03 3.131412e-01 -1.402067e+05 -7.462001e+02 1.201684e+07 -5.384214e-05 +JULGOLDITE(FeFe) +Ca4Fe6Si6O28H7 + 25.0000 H+ = 5.0000 Fe+3 + 4.0000 Ca+2 + 16.0000 H2O + 6.0000 SiO2 + 1.0000 Fe+2 + -analytic 1.337527e+04 1.966076e+00 -8.949302e+05 -4.735160e+03 7.613504e+07 -3.388947e-04 +K-CYMRITE +K1Al1Si3O9H2 + 4.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 3.0000 H2O + 3.0000 SiO2 + -analytic 1.764235e+03 2.630212e-01 -1.178197e+05 -6.257686e+02 1.015359e+07 -4.516549e-05 +KALSILITE +K1Al1Si1O4 + 4.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 2.0000 H2O + 1.0000 SiO2 + -analytic 2.470530e+03 3.647589e-01 -1.631163e+05 -8.751471e+02 1.385903e+07 -6.289646e-05 +KAOLINITE +Al2Si2O9H4 + 6.0000 H+ = 2.0000 Al+3 + 5.0000 H2O + 2.0000 SiO2 + -analytic 5.185190e+03 7.716442e-01 -3.473647e+05 -1.839006e+03 2.897299e+07 -1.330647e-04 +KNORRINGITE +Mg3Cr2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Cr+3 + 3.0000 Mg+2 + -analytic 8.187222e+03 1.212904e+00 -5.342219e+05 -2.903360e+03 4.624923e+07 -2.089935e-04 +KOSMOCHLOR +Na1Cr1Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 1.0000 Cr+3 + 1.0000 Na+ + -analytic 2.124876e+03 3.162550e-01 -1.422148e+05 -7.530640e+02 1.216311e+07 -5.431054e-05 +KYANITE +Al2Si1O5 + 6.0000 H+ = 2.0000 Al+3 + 3.0000 H2O + 1.0000 SiO2 + -analytic 5.471676e+03 8.078751e-01 -3.634016e+05 -1.940356e+03 3.044412e+07 -1.394508e-04 +LARNITE +Ca2Si1O4 + 4.0000 H+ = 2.0000 Ca+2 + 2.0000 H2O + 1.0000 SiO2 + -analytic 7.873742e+02 1.101635e-01 -4.405875e+04 -2.765016e+02 4.862406e+06 -1.871269e-05 +LAUMONTITE +Ca1Al2Si4O16H8 + 8.0000 H+ = 8.0000 H2O + 4.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 5.024460e+03 7.468541e-01 -3.356360e+05 -1.781666e+03 2.838990e+07 -1.290353e-04 +LAWSONITE +Ca1Al2Si2O10H4 + 8.0000 H+ = 6.0000 H2O + 2.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 5.722918e+03 8.447666e-01 -3.816520e+05 -2.027030e+03 3.220429e+07 -1.460349e-04 +LEUCITE +K1Al1Si2O6 + 4.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 2.0000 H2O + 2.0000 SiO2 + -analytic 2.087147e+03 3.093166e-01 -1.381296e+05 -7.401854e+02 1.185324e+07 -5.328679e-05 +LIME +Ca1O1 + 2.0000 H+ = 1.0000 H2O + 1.0000 Ca+2 + -analytic 5.830377e+02 8.258246e-02 -3.098882e+04 -2.049810e+02 3.443923e+06 -1.413061e-05 +LIZARDITE +Mg3Si2O9H4 + 6.0000 H+ = 3.0000 Mg+2 + 5.0000 H2O + 2.0000 SiO2 + -analytic 2.769842e+03 4.144000e-01 -1.809572e+05 -9.799553e+02 1.612151e+07 -7.155094e-05 +LOW_TROILITE +Fe1S1 + 1.0000 H+ = 1.0000 HS- + 1.0000 Fe+2 + -analytic -8.888376e+02 -1.616551e-01 5.317448e+04 3.208349e+02 -3.699060e+06 2.972582e-05 +MAGNESIOCARPHOLITE +Mg1Al2Si2O10H4 + 8.0000 H+ = 6.0000 H2O + 2.0000 SiO2 + 2.0000 Al+3 + 1.0000 Mg+2 + -analytic 6.309771e+03 9.355430e-01 -4.204014e+05 -2.236394e+03 3.541749e+07 -1.617278e-04 +MAGNESIOFERRITE +Mg1Fe2O4 + 8.0000 H+ = 4.0000 H2O + 2.0000 Fe+3 + 1.0000 Mg+2 + -analytic 6.457246e+03 9.469145e-01 -4.321742e+05 -2.285904e+03 3.639383e+07 -1.627346e-04 +MAGNESITE +Mg1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Mg+2 + -analytic -7.579020e+02 -1.407139e-01 4.606306e+04 2.744140e+02 -2.949602e+06 2.597866e-05 +MAGNETITE +Fe3O4 + 8.0000 H+ = 4.0000 H2O + 1.0000 Fe+2 + 2.0000 Fe+3 + -analytic 5.679169e+03 8.261451e-01 -3.831549e+05 -2.009317e+03 3.240138e+07 -1.415842e-04 +MAJORITE +Mg4Si4O12 + 8.0000 H+ = 4.0000 Mg+2 + 4.0000 H2O + 4.0000 SiO2 + -analytic 3.087095e+03 4.600806e-01 -1.899413e+05 -1.094063e+03 1.820548e+07 -7.898781e-05 +MANGANOSITE +Mn1O1 + 2.0000 H+ = 1.0000 H2O + 1.0000 Mn+2 + -analytic 8.597026e+02 1.259197e-01 -5.360941e+04 -3.037179e+02 4.954008e+06 -2.170388e-05 +MARGARITE +Ca1Al4Si2O12H2 + 14.0000 H+ = 8.0000 H2O + 2.0000 SiO2 + 4.0000 Al+3 + 1.0000 Ca+2 + -analytic 1.154726e+04 1.703175e+00 -7.663806e+05 -4.093035e+03 6.449171e+07 -2.940578e-04 +MEIONITE +Ca4Al6Si6C1O27 + 25.0000 H+ = 12.0000 H2O + 6.0000 SiO2 + 6.0000 Al+3 + 1.0000 HCO3- + 4.0000 Ca+2 + -analytic 1.565144e+04 2.272973e+00 -1.033070e+06 -5.544192e+03 8.921686e+07 -3.899491e-04 +MERWINITE +Ca3Mg1Si2O8 + 8.0000 H+ = 4.0000 H2O + 2.0000 SiO2 + 3.0000 Ca+2 + 1.0000 Mg+2 + -analytic 2.128914e+03 3.068896e-01 -1.260858e+05 -7.510973e+02 1.272264e+07 -5.241999e-05 +MICROCLINE +K1Al1Si3O8 + 4.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 2.0000 H2O + 3.0000 SiO2 + -analytic 1.687372e+03 2.509985e-01 -1.135855e+05 -5.987685e+02 9.653748e+06 -4.303808e-05 +MINNESOTAITE +Fe3Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 3.0000 Fe+2 + 4.0000 SiO2 + -analytic 1.318913e+03 1.956228e-01 -8.550509e+04 -4.677821e+02 8.076788e+06 -3.341925e-05 +MONTICELLITE +Ca1Mg1Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 1.0000 Ca+2 + 1.0000 Mg+2 + -analytic 1.341710e+03 1.959006e-01 -8.284463e+04 -4.741061e+02 7.898470e+06 -3.357168e-05 +MUSCOVITE +K1Al3Si3O12H2 + 10.0000 H+ = 1.0000 K+ + 3.0000 Al+3 + 6.0000 H2O + 3.0000 SiO2 + -analytic 7.603885e+03 1.123821e+00 -5.083259e+05 -2.695249e+03 4.257472e+07 -1.939100e-04 +Mg-CHLORITOID +Mg1Al2Si1O7H2 + 8.0000 H+ = 5.0000 H2O + 1.0000 SiO2 + 2.0000 Al+3 + 1.0000 Mg+2 + -analytic 6.666814e+03 9.862902e-01 -4.423051e+05 -2.362869e+03 3.732220e+07 -1.703594e-04 +Mg-MINNESOTAITE +Mg3Si4O12H2 + 6.0000 H+ = 3.0000 Mg+2 + 4.0000 H2O + 4.0000 SiO2 + -analytic 1.983399e+03 2.980328e-01 -1.274494e+05 -7.029952e+02 1.186169e+07 -5.097148e-05 +Mg-PEROVSKITE +Mg1Si1O3 + 2.0000 H+ = 1.0000 Mg+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 7.809086e+02 1.161016e-01 -4.460758e+04 -2.766183e+02 4.612587e+06 -1.988949e-05 +Mg-RINGWOODITE +Mg2Si1O4 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 1.0000 SiO2 + -analytic 1.909613e+03 2.841310e-01 -1.192212e+05 -6.765050e+02 1.103321e+07 -4.893301e-05 +Mg-STAUROLITE +Mg4Al18Si7.5O48H4 + 62.0000 H+ = 33.0000 H2O + 7.5000 SiO2 + 18.0000 Al+3 + 4.0000 Mg+2 + -analytic 5.461376e+04 8.065199e+00 -3.619964e+06 -1.936189e+04 3.047685e+08 -1.392252e-03 +Mg-STILPNOMELANE +K0.5Mg5Al2Si8O30.5H12.5 + 16.5000 H+ = 14.5000 H2O + 8.0000 SiO2 + 0.5000 K+ + 2.0000 Al+3 + 5.0000 Mg+2 + -analytic 8.782315e+03 1.311639e+00 -5.826294e+05 -3.112942e+03 5.038430e+07 -2.263105e-04 +Mg-TSCHERMAKS_PX +Mg1Al2Si1O6 + 8.0000 H+ = 4.0000 H2O + 1.0000 SiO2 + 2.0000 Al+3 + 1.0000 Mg+2 + -analytic 6.637434e+03 9.802206e-01 -4.368165e+05 -2.353259e+03 3.714981e+07 -1.691998e-04 +Mg-WADSLEYITE +Mg2Si1O4 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 1.0000 SiO2 + -analytic 1.920431e+03 2.855895e-01 -1.204974e+05 -6.803905e+02 1.108775e+07 -4.918055e-05 +MgSi-CORUNDUM +Mg1Si1O3 + 2.0000 H+ = 1.0000 Mg+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 7.708411e+02 1.150023e-01 -4.534297e+04 -2.731675e+02 4.525231e+06 -1.972928e-05 +Mn-BIOTITE +K1Mn3Al1Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 1.0000 K+ + 1.0000 Al+3 + 3.0000 Mn+2 + -analytic 4.356506e+03 6.421888e-01 -2.841165e+05 -1.540966e+03 2.507496e+07 -1.103778e-04 +Mn-CHLORITE +Mn5Al2Si3O18H8 + 16.0000 H+ = 12.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 5.0000 Mn+2 + -analytic 9.175507e+03 1.356402e+00 -6.048496e+05 -3.246788e+03 5.218823e+07 -2.342464e-04 +Mn-CHLORITOID +Mn1Al2Si1O7H2 + 8.0000 H+ = 5.0000 H2O + 1.0000 SiO2 + 2.0000 Al+3 + 1.0000 Mn+2 + -analytic 6.379720e+03 9.417645e-01 -4.243488e+05 -2.260207e+03 3.573553e+07 -1.626383e-04 +Mn-CORDIERITE +Mn2Al4Si5O18 + 16.0000 H+ = 8.0000 H2O + 5.0000 SiO2 + 4.0000 Al+3 + 2.0000 Mn+2 + -analytic 1.151634e+04 1.701476e+00 -7.590869e+05 -4.084872e+03 6.465627e+07 -2.932757e-04 +Mn-STAUROLITE +Mn4Al18Si7.5O48H4 + 62.0000 H+ = 33.0000 H2O + 7.5000 SiO2 + 18.0000 Al+3 + 4.0000 Mn+2 + -analytic 5.346077e+04 7.888592e+00 -3.546381e+06 -1.895084e+04 2.983709e+08 -1.361561e-03 +NEPHELINE +Na1Al1Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 1.0000 Al+3 + 1.0000 Na+ + -analytic 2.432942e+03 3.619779e-01 -1.599253e+05 -8.627568e+02 1.371843e+07 -6.250078e-05 +NICKEL +Ni1 + 2.0000 H+ + 0.5000 O2 = 1.0000 H2O + 1.0000 Ni+2 + -analytic 6.164999e+02 8.206543e-02 -2.646055e+04 -2.179180e+02 3.652762e+06 -1.371076e-05 +NICKEL_OXIDE +Ni1O1 + 2.0000 H+ = 1.0000 H2O + 1.0000 Ni+2 + -analytic 1.031857e+03 1.528383e-01 -6.526340e+04 -3.660617e+02 5.682908e+06 -2.656273e-05 +OSUMILITE(1) +K1Mg2Al5Si10O30 + 20.0000 H+ = 10.0000 H2O + 10.0000 SiO2 + 1.0000 K+ + 5.0000 Al+3 + 2.0000 Mg+2 + -analytic 1.306013e+04 1.934047e+00 -8.649819e+05 -4.634321e+03 7.376527e+07 -3.327196e-04 +OSUMILITE(2) +K1Mg3Al3Si11O30 + 16.0000 H+ = 8.0000 H2O + 11.0000 SiO2 + 1.0000 K+ + 3.0000 Al+3 + 3.0000 Mg+2 + -analytic 7.923521e+03 1.178228e+00 -5.205630e+05 -2.813722e+03 4.543579e+07 -2.020915e-04 +PARAGONITE +Na1Al3Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 3.0000 Al+3 + 1.0000 Na+ + -analytic 7.613938e+03 1.127185e+00 -5.084544e+05 -2.699304e+03 4.274387e+07 -1.945004e-04 +PARGASITE +Na1Ca2Mg4Al3Si6O24H2 + 22.0000 H+ = 12.0000 H2O + 6.0000 SiO2 + 1.0000 Na+ + 4.0000 Mg+2 + 3.0000 Al+3 + 2.0000 Ca+2 + -analytic 1.226389e+04 1.811465e+00 -8.020927e+05 -4.345030e+03 6.987598e+07 -3.119603e-04 +PERICLASE +Mg1O1 + 2.0000 H+ = 1.0000 H2O + 1.0000 Mg+2 + -analytic 1.157748e+03 1.713884e-01 -7.249937e+04 -4.098656e+02 6.609215e+06 -2.957082e-05 +PHASEA +Mg7Si2O14H6 + 14.0000 H+ = 7.0000 Mg+2 + 10.0000 H2O + 2.0000 SiO2 + -analytic 7.484956e+03 1.111797e+00 -4.808032e+05 -2.648118e+03 4.307879e+07 -1.919670e-04 +PHLOGOPITE +K1Mg3Al1Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 1.0000 K+ + 1.0000 Al+3 + 3.0000 Mg+2 + -analytic 5.261646e+03 7.799399e-01 -3.462915e+05 -1.863065e+03 3.013181e+07 -1.342432e-04 +PICROCHROMITE +Mg1Cr2O4 + 8.0000 H+ = 4.0000 H2O + 2.0000 Cr+3 + 1.0000 Mg+2 + -analytic 7.020536e+03 1.036908e+00 -4.646029e+05 -2.488415e+03 3.922286e+07 -1.789890e-04 +PIEMONTITE(ORDERED) +Ca2Mn1Al2Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 3.0000 SiO2 + 1.0000 Mn+3 + 2.0000 Al+3 + 2.0000 Ca+2 + -analytic 8.686000e+03 1.280144e+00 -5.767724e+05 -3.078700e+03 4.885069e+07 -2.206125e-04 +PREHNITE +Ca2Al2Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 2.0000 Ca+2 + -analytic 5.885368e+03 8.653870e-01 -3.885030e+05 -2.084724e+03 3.330528e+07 -1.491096e-04 +PRL-TALC +Al2Si4O12H2 + 6.0000 H+ = 2.0000 Al+3 + 4.0000 H2O + 4.0000 SiO2 + -analytic 4.347695e+03 6.449896e-01 -2.893687e+05 -1.543033e+03 2.449447e+07 -1.110658e-04 +PROTOENSTATITE +Mg2Si2O6 + 4.0000 H+ = 2.0000 Mg+2 + 2.0000 H2O + 2.0000 SiO2 + -analytic 1.565313e+03 2.328642e-01 -9.958673e+04 -5.547965e+02 9.240501e+06 -3.992803e-05 +PSEUDOWOLLASTONITE +Ca1Si1O3 + 2.0000 H+ = 1.0000 Ca+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 2.103477e+02 2.833719e-02 -1.113746e+04 -7.357993e+01 1.460308e+06 -4.635734e-06 +PUMPELLYITE(FeAl) +Ca4Fe1Al5Si6O28H7 + 25.0000 H+ = 16.0000 H2O + 6.0000 SiO2 + 1.0000 Fe+2 + 5.0000 Al+3 + 4.0000 Ca+2 + -analytic 1.568761e+04 2.308883e+00 -1.039110e+06 -5.555583e+03 8.852209e+07 -3.982744e-04 +PUMPELLYITE(MgAl) +Ca4Mg1Al5Si6O28H7 + 25.0000 H+ = 16.0000 H2O + 6.0000 SiO2 + 1.0000 Mg+2 + 5.0000 Al+3 + 4.0000 Ca+2 + -analytic 1.590881e+04 2.343311e+00 -1.053174e+06 -5.634028e+03 8.976260e+07 -4.042253e-04 +PYRITE +Fe1S2 + 1.0000 H2O = 1.0000 Fe+2 + 0.5000 O2 + 2.0000 HS- + -analytic -2.249555e+03 -3.835238e-01 1.231771e+05 8.085464e+02 -1.038310e+07 6.932312e-05 +PYROPE +Mg3Al2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 3.0000 Mg+2 + -analytic 8.182864e+03 1.210999e+00 -5.347562e+05 -2.901437e+03 4.619573e+07 -2.087219e-04 +PYROPHYLLITE +Al2Si4O12H2 + 6.0000 H+ = 2.0000 Al+3 + 4.0000 H2O + 4.0000 SiO2 + -analytic 4.327942e+03 6.422903e-01 -2.906505e+05 -1.536038e+03 2.436484e+07 -1.106311e-04 +PYROXMANGITE +Mn1Si1O3 + 2.0000 H+ = 1.0000 Mn+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 5.003222e+02 7.315364e-02 -3.180194e+04 -1.767376e+02 3.050446e+06 -1.240783e-05 +PYRRHOTITE(TROT) +Fe1S1 + 1.0000 H+ = 1.0000 HS- + 1.0000 Fe+2 + -analytic -8.998580e+02 -1.610911e-01 5.544775e+04 3.237154e+02 -4.058092e+06 2.945845e-05 +PYRRHOTITE(TROV) +Fe0.875S1 + 0.1250 H2O + 0.7500 H+ = 0.8750 Fe+2 + 0.0625 O2 + 1.0000 HS- + -analytic -9.648609e+02 -1.697786e-01 5.784977e+04 3.467375e+02 -4.443102e+06 3.089394e-05 +QUARTZ +Si1O2 = 1.0000 SiO2 + -analytic -4.667566e+02 -6.849522e-02 3.059131e+04 1.648290e+02 -2.505998e+06 1.196706e-05 +RANKINITE +Ca3Si2O7 + 6.0000 H+ = 3.0000 Ca+2 + 3.0000 H2O + 2.0000 SiO2 + -analytic 9.629749e+02 1.341116e-01 -5.278115e+04 -3.380606e+02 6.049183e+06 -2.259253e-05 +RHODOCHROSITE +Mn1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Mn+2 + -analytic -1.017154e+03 -1.805562e-01 6.235971e+04 3.669355e+02 -4.371313e+06 3.292553e-05 +RHODONITE +Mn1Si1O3 + 2.0000 H+ = 1.0000 Mn+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 4.808385e+02 7.059669e-02 -3.029780e+04 -1.699910e+02 2.917200e+06 -1.199734e-05 +RIEBECKITE +Na2Fe5Si8O24H2 + 14.0000 H+ = 2.0000 Na+ + 8.0000 H2O + 8.0000 SiO2 + 3.0000 Fe+2 + 2.0000 Fe+3 + -analytic 4.592029e+03 6.812907e-01 -3.108794e+05 -1.626827e+03 2.728682e+07 -1.166847e-04 +SANIDINE +K1Al1Si3O8 + 4.0000 H+ = 1.0000 K+ + 1.0000 Al+3 + 2.0000 H2O + 3.0000 SiO2 + -analytic 2.165648e+03 3.107335e-01 -1.491643e+05 -7.642916e+02 1.286649e+07 -5.198979e-05 +SAPPHIRINE(221) +Mg4Al8Si2O20 + 32.0000 H+ = 16.0000 H2O + 2.0000 SiO2 + 8.0000 Al+3 + 4.0000 Mg+2 + -analytic 2.735477e+04 4.038043e+00 -1.802317e+06 -9.697079e+03 1.528367e+08 -6.970374e-04 +SAPPHIRINE(351) +Mg3Al10Si1O20 + 36.0000 H+ = 18.0000 H2O + 1.0000 SiO2 + 10.0000 Al+3 + 3.0000 Mg+2 + -analytic 3.244490e+04 4.787705e+00 -2.140912e+06 -1.150180e+04 1.808630e+08 -8.266481e-04 +SAPPHIRINE(793) +Mg3.5Al9Si1.5O20 + 34.0000 H+ = 17.0000 H2O + 1.5000 SiO2 + 9.0000 Al+3 + 3.5000 Mg+2 + -analytic 2.989785e+04 4.413018e+00 -1.971180e+06 -1.059908e+04 1.668987e+08 -7.618227e-04 +SIDERITE +Fe1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Fe+2 + -analytic -9.405309e+02 -1.693869e-01 5.725482e+04 3.392311e+02 -3.969092e+06 3.099148e-05 +SILLIMANITE +Al2Si1O5 + 6.0000 H+ = 2.0000 Al+3 + 3.0000 H2O + 1.0000 SiO2 + -analytic 5.480072e+03 8.090404e-01 -3.636986e+05 -1.943469e+03 3.052013e+07 -1.396311e-04 +SODALITE +Na8Al6Si6O24Cl2 + 24.0000 H+ = 12.0000 H2O + 6.0000 SiO2 + 8.0000 Na+ + 6.0000 Al+3 + 2.0000 Cl- + -analytic 1.126565e+04 1.616196e+00 -7.505385e+05 -3.979617e+03 6.673093e+07 -2.749440e-04 +SODAPHLOGOPITE +Na1Mg3Al1Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 1.0000 Na+ + 1.0000 Al+3 + 3.0000 Mg+2 + -analytic 5.235864e+03 7.782796e-01 -3.432684e+05 -1.854728e+03 3.006539e+07 -1.339823e-04 +SPESSARTINE +Mn3Al2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 3.0000 Mn+2 + -analytic 7.326694e+03 1.079210e+00 -4.839998e+05 -2.595494e+03 4.148404e+07 -1.858332e-04 +SPINEL +Mg1Al2O4 + 8.0000 H+ = 4.0000 H2O + 2.0000 Al+3 + 1.0000 Mg+2 + -analytic 7.028521e+03 1.036912e+00 -4.630160e+05 -2.491130e+03 3.923283e+07 -1.790536e-04 +SPURRITE +Ca5Si2C1O11 + 9.0000 H+ = 1.0000 HCO3- + 5.0000 Ca+2 + 4.0000 H2O + 2.0000 SiO2 + -analytic 2.052269e+02 -1.349671e-02 -1.966577e+03 -6.115827e+01 3.299097e+06 4.767402e-06 +STILBITE +Ca1Al2Si7O25H14 + 8.0000 H+ = 11.0000 H2O + 7.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 3.977013e+03 5.982650e-01 -2.697748e+05 -1.410983e+03 2.280988e+07 -1.034318e-04 +STISHOVITE +Si1O2 = 1.0000 SiO2 + -analytic -3.627796e+02 -5.337203e-02 2.521394e+04 1.284636e+02 -1.925886e+06 9.399399e-06 +SUDOITE +Mg2Al4Si3O18H8 + 16.0000 H+ = 12.0000 H2O + 3.0000 SiO2 + 4.0000 Al+3 + 2.0000 Mg+2 + -analytic 1.306595e+04 1.928351e+00 -8.695529e+05 -4.629054e+03 7.314557e+07 -3.333131e-04 +SULPHUR +S1 + 1.0000 H2O = 0.5000 O2 + 1.0000 HS- + 1.0000 H+ + -analytic -1.360904e+03 -2.220982e-01 7.363557e+04 4.870792e+02 -6.668926e+06 3.963820e-05 +SYLVITE +K1Cl1 = 1.0000 K+ + 1.0000 Cl- + -analytic -1.877485e+03 -3.071141e-01 1.207032e+05 6.724386e+02 -9.332809e+06 5.474326e-05 +Si-MULLITE +Al2Si1O5 + 6.0000 H+ = 2.0000 Al+3 + 3.0000 H2O + 1.0000 SiO2 + -analytic 5.471415e+03 8.078973e-01 -3.622076e+05 -1.940564e+03 3.046242e+07 -1.394290e-04 +Si-WADEITE +K2Si4O9 + 2.0000 H+ = 1.0000 H2O + 4.0000 SiO2 + 2.0000 K+ + -analytic -1.671898e+03 -2.451813e-01 1.170214e+05 5.940044e+02 -8.814243e+06 4.284358e-05 +TALC +Mg3Si4O12H2 + 6.0000 H+ = 3.0000 Mg+2 + 4.0000 H2O + 4.0000 SiO2 + -analytic 2.008181e+03 3.013389e-01 -1.309492e+05 -7.115449e+02 1.202270e+07 -5.150901e-05 +TENORITE +Cu1O1 + 2.0000 H+ = 1.0000 H2O + 1.0000 Cu+2 + -analytic 1.034994e+03 1.528106e-01 -6.851886e+04 -3.659930e+02 5.921740e+06 -2.637340e-05 +TEPHROITE +Mn2Si1O4 + 4.0000 H+ = 2.0000 Mn+2 + 2.0000 H2O + 1.0000 SiO2 + -analytic 1.350852e+03 1.977667e-01 -8.609123e+04 -4.771627e+02 7.954075e+06 -3.388693e-05 +TILLEYITE +Ca5Si2C2O13 + 8.0000 H+ = 2.0000 HCO3- + 5.0000 Ca+2 + 3.0000 H2O + 2.0000 SiO2 + -analytic -1.696545e+03 -3.233511e-01 1.150122e+05 6.178672e+02 -6.173134e+06 5.990882e-05 +TREMOLITE +Ca2Mg5Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 8.0000 SiO2 + 2.0000 Ca+2 + 5.0000 Mg+2 + -analytic 3.882660e+03 5.758058e-01 -2.479351e+05 -1.374376e+03 2.340850e+07 -9.828103e-05 +TRIDYMITE(HIGH) +Si1O2 = 1.0000 SiO2 + -analytic -3.845244e+02 -5.592326e-02 2.542895e+04 1.355557e+02 -2.085722e+06 9.786514e-06 +TROILITE +Fe1S1 + 1.0000 H+ = 1.0000 HS- + 1.0000 Fe+2 + -analytic -8.338521e+02 -1.522895e-01 5.059619e+04 3.006497e+02 -3.618781e+06 2.804983e-05 +TSCHERMAK-TALC +Mg2Al2Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Al+3 + 2.0000 Mg+2 + -analytic 7.066354e+03 1.047268e+00 -4.661520e+05 -2.505368e+03 3.982571e+07 -1.806336e-04 +TSCHERMAKITE +Ca2Mg3Al4Si6O24H2 + 22.0000 H+ = 12.0000 H2O + 6.0000 SiO2 + 3.0000 Mg+2 + 4.0000 Al+3 + 2.0000 Ca+2 + -analytic 1.406908e+04 2.076286e+00 -9.268136e+05 -4.985886e+03 7.950123e+07 -3.578080e-04 +VESUVIANITE +Ca19Mg2Al11Si18O78H9 + 75.0000 H+ = 42.0000 H2O + 18.0000 SiO2 + 2.0000 Mg+2 + 11.0000 Al+3 + 19.0000 Ca+2 + -analytic 3.868035e+04 5.665632e+00 -2.530702e+06 -1.368905e+04 2.200591e+08 -9.751376e-04 +WAIRAKITE +Ca1Al2Si4O14H4 + 8.0000 H+ = 6.0000 H2O + 4.0000 SiO2 + 2.0000 Al+3 + 1.0000 Ca+2 + -analytic 4.943942e+03 7.322940e-01 -3.285994e+05 -1.753820e+03 2.794031e+07 -1.262252e-04 +WALSTROMITE +Ca1Si1O3 + 2.0000 H+ = 1.0000 Ca+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 1.896598e+02 2.545358e-02 -9.490579e+03 -6.629270e+01 1.317624e+06 -4.165354e-06 +WOLLASTONITE +Ca1Si1O3 + 2.0000 H+ = 1.0000 Ca+2 + 1.0000 H2O + 1.0000 SiO2 + -analytic 1.959863e+02 2.633560e-02 -1.032835e+04 -6.849156e+01 1.357174e+06 -4.313293e-06 +ZIRCON +Zr1Si1O4 + 2.0000 H+ = 1.0000 H2O + 1.0000 SiO2 + 1.0000 ZrO+2 + -analytic 1.643471e+03 2.447635e-01 -1.137144e+05 -5.836087e+02 9.259026e+06 -4.220469e-05 +ZOISITE +Ca2Al3Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 3.0000 SiO2 + 3.0000 Al+3 + 2.0000 Ca+2 + -analytic 8.809199e+03 1.296314e+00 -5.822559e+05 -3.121594e+03 4.952372e+07 -2.234228e-04 +a-GaOOH +Ga1O2H1 + 3.0000 H+ = 2.0000 H2O + 1.0000 Ga+3 + -analytic 3.081559e+03 4.554278e-01 -2.072007e+05 -1.092146e+03 1.710927e+07 -7.890351e-05 +CH4,g +CH4 = 1.0000 CH4 + -analytic 7.520637e+02 1.266210e-01 -5.066753e+04 -2.698716e+02 4.131323e+06 -2.274740e-05 +CO,g +CO = 1.0000 CO + -analytic 8.893899e+02 1.494039e-01 -5.931417e+04 -3.191310e+02 4.770931e+06 -2.665294e-05 +CO2,g +CO2 + 1.0000 H2O = 1.0000 H+ + 1.0000 HCO3- + -analytic -1.906539e+03 -3.087898e-01 1.231972e+05 6.777204e+02 -9.446553e+06 5.503666e-05 +H2,g +H2 = 1.0000 H2 + -analytic 4.960283e+02 8.423769e-02 -3.331104e+04 -1.784904e+02 2.667927e+06 -1.505062e-05 +H2O,g +H2O = 1.0000 H2O + -analytic 3.032366e+01 8.330338e-03 -3.501206e+02 -1.335735e+01 2.193412e+05 -1.601016e-06 +H2S,g +H2S = 1.0000 HS- + 1.0000 H+ + -analytic -1.819202e+03 -2.938954e-01 1.165950e+05 6.473478e+02 -8.969839e+06 5.236687e-05 +O2,g +O2 = 1.0000 O2 + -analytic 9.555401e+02 1.588161e-01 -6.328548e+04 -3.427168e+02 5.049483e+06 -2.834454e-05 +S2,g +S2 + 2.0000 H2O = 2.5000 H+ + 0.5000 SO4-2 + 1.5000 HS- + -analytic -4.480747e+03 -7.326036e-01 2.904737e+05 1.597029e+03 -2.219602e+07 1.308879e-04 diff --git a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat new file mode 100644 index 00000000..0a05be58 --- /dev/null +++ b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat @@ -0,0 +1,12844 @@ +#####PHREEQC database based on the thesis of M. CHERIF +##### (Cherif 2017 )Modélisation dynamique de la (bio)disponibilité des radionucléides dans les sols : approche comparative modèles-expériences appliquée au transfert de césium dans la rhizosphère +#####(Cherif 2017) A robust and parsimonious model for caesium sorption on clay minerals and natural clay materials. + +SURFACE_MASTER_SPECIES # master species (like for species in solution) +Illitex IllitexOH+0.5 +Montx MontxOH+0.5 +Kaolinitex KaolinitexOH+0.5 + +SURFACE_SPECIES # list of chemical reactions (like for species in solution) +################# illite +IllitexOH+0.5 = IllitexOH+0.5 +Log_k 0.0 + +IllitexOH+0.5 = IllitexO-0.5 + H+ +Log_k -3.46 + +IllitexOH+0.5 + Cs+ = IllitexOCs+0.5 + H+ +Log_k 5.2 + +IllitexOH+0.5 + Na+ = IllitexONa+0.5 + H+ +Log_k -1.8 + +IllitexOH+0.5 + K+ = IllitexOK+0.5 + H+ +Log_k 0.6 + +IllitexOH+0.5 + Ca+2 = IllitexOCa+1.5 + H+ +Log_k -5 + +IllitexOH+0.5 + NH4+ = IllitexONH4+0.5 + H+ +Log_k 1.5 + + ################### montmorillonite_SOH +MontxOH+0.5 = MontxOH+0.5 +Log_k 0.0 + +MontxOH+0.5 = MontxO-0.5 + H+ +Log_k -3.4 + +MontxOH+0.5 + Cs+ = MontxOCs+0.5 + H+ +Log_k 4.3 + +MontxOH+0.5 + Na+ = MontxONa+0.5 + H+ +Log_k -1.3 + +MontxOH+0.5 + Ca+2 = MontxOCa+1.5 + H+ +Log_k -1.4 + +MontxOH+0.5 + K+ = MontxOK+0.5 + H+ +Log_k 0.1 + +#MontxOH+0.5 + NH4+ = MontxONH4+0.5 + H+ +#Log_k 0.1 + +############## kaolinite_SOH +KaolinitexOH+0.5 = KaolinitexOH+0.5 +Log_k 0.0 + +KaolinitexOH+0.5 = KaolinitexO-0.5 + H+ +Log_k -4.36 + + +KaolinitexOH+0.5 + Cs+ = KaolinitexOCs+0.5 + H+ +Log_k 1.8 + +KaolinitexOH+0.5 + Na+ = KaolinitexONa+0.5 + H+ +Log_k -4.15 + +KaolinitexOH+0.5 + K+ = KaolinitexOK+0.5 + H+ +Log_k -1.6 + +KaolinitexOH+0.5 + NH4+ = KaolinitexONH4+0.5 + H+ +Log_k -1.6 + +KaolinitexOH+0.5 + Ca+2 = KaolinitexOCa+1.5 + H+ +Log_k -5.9 + + +EXCHANGE_MASTER_SPECIES +Illi Illi- # Illite +Mont Mont- #Montmorillionite +Kao Kao- # Kaolinite +#M_o M_o- #M.O +EXCHANGE_SPECIES +#### Illite +Illi- = Illi- +Log_k 0 + +Ca+2 + 2Illi- = CaIlli2 +Log_k 0 + +Cs+ + Illi- = CsIlli +Log_k 2.6 + +K+ + Illi- = KIlli +Log_k 1.65 + +Mg+2 + 2Illi- = MgIlli2 +Log_k 0 + +Na+ + Illi- = NaIlli +Log_k 0.15 + +#### Montmorillionite + +Mont- = Mont- +Log_k 0 + +Ca+2 + 2Mont- = CaMont2 +Log_k 0 + +Cs+ + Mont- = CsMont +Log_k 0.85 + +K+ + Mont- = KMont +Log_k 0.05 + +Mg+2 + 2Mont- = MgMont2 +Log_k -0.75 + +Na+ + Mont- = NaMont +Log_k -0.54 + +#### Kaolinite + +Kao- = Kao- +Log_k 0 + +Ca+2 + 2Kao- = CaKao2 +Log_k 0 + +Cs+ + Kao- = CsKao +Log_k 2.245 + +K+ + Kao- = KKao +Log_k 0.145 + +Na+ + Kao- = NaKao +Log_k 0.145 + +### M.O + +#M_o- = M_o- +#Log_k 0 + +#Ca+2 + 2M_o- = CaM_o2 +#Log_k -1 + +#K+ + M_o- = KM_o +#log_k 2 + +#Na+ + M_o- = NaM_o +#Log_k 1 + +#Mg+2 + 2M_o- = MgM_o2 +#Log_k 0 + + +# PHREEQC database +# Base de Donnee Thermoddem_MAJ2016_final6d +# Version V1.10 +# BDD Date : 6/6/2017 6:13:45 PM +# Converted on 6/6/2017 6:15:22 PM by ThermoBridge 1.0.3.1 +# Data from Thermoddem V1.10 Code version 1.07_2.06 +# Thermochemical Database +# from the BRGM institute (french geological survey) +# The database is regularly updated. Kindly send comments or +# corrections to the Thermoddem team + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4901 0.5095 0.5450 0.5986 + 0.6867 0.8046 0.9710 1.2414 +#debye huckel b (bdh) + -dh_b + 0.3245 0.3284 0.3343 0.3420 + 0.3528 0.3647 0.3782 0.3950 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.989 + delta_H 559.524 kJ/mol +# + -analytic 1.663E+2 2.28432E-2 -3.9534E+4 -5.46895E+1 7.84351E+5 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +E e- 0 0 0 +Ag Ag+ 0 Ag 107.868 +Ag(1) Ag+ 0 Ag 107.868 +Ag(2) Ag+2 0 Ag 107.868 +Al Al+3 0 Al 26.982 +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.922 +As(-3) AsH3 0 As 74.922 +As(3) H2AsO3- 1 As 74.922 +As(5) H2AsO4- 0 As 74.922 +Au Au+ -1 Au 196.967 +Au(1) Au+ -1 Au 196.967 +Au(3) Au+3 0 Au 196.967 +B B(OH)3 0 B 10.811 +Ba Ba+2 0 Ba 137.34 +Be Be+2 0 Be 9.012 +Bi Bi+3 -2 Bi 208.98 +Br Br- 0 Br 79.904 +Br(-1) Br- 0 Br 79.904 +Br(-0.3) Br3- 0 Br 79.904 +Br(1) BrO- 1 Br 79.904 +Br(5) BrO3- 0 Br 79.904 +Br(7) BrO4- 0 Br 79.904 +C HCO3- 1 C 12.011 +C(-4) CH4 0 C 12.011 +C(2) CO 0 C 12.011 +C(4) HCO3- 1 C 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Ce Ce+3 0 Ce 140.12 +Ce(2) Ce+2 0 Ce 140.12 +Ce(3) Ce+3 0 Ce 140.12 +Ce(4) Ce+4 0 Ce 140.12 +Cl Cl- 0 Cl 35.452 +Cl(-1) Cl- 0 Cl 35.452 +Cl(1) ClO- 1 Cl 35.452 +Cl(3) ClO2- 0 Cl 35.452 +Cl(4) ClO2 0 Cl 35.452 +Cl(5) ClO3- 0 Cl 35.452 +Cl(7) ClO4- 0 Cl 35.452 +Co Co+2 0 Co 58.933 +Co(2) Co+2 0 Co 58.933 +Cr CrO4-2 1 Cr 51.966 +Cr(2) Cr+2 0 Cr 51.966 +Cr(3) Cr+3 -1 Cr 51.966 +Cr(6) CrO4-2 1 Cr 51.966 +Cs Cs+ 0 Cs 132.905 +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu 63.546 +Cu(2) Cu+2 0 Cu 63.546 +Dy Dy+3 0 Dy 162.5 +Dy(2) Dy+2 0 Dy 162.5 +Dy(3) Dy+3 0 Dy 162.5 +Dy(4) Dy+4 0 Dy 162.5 +Er Er+3 0 Er 167.26 +Er(2) Er+2 0 Er 167.26 +Er(3) Er+3 0 Er 167.26 +Er(4) Er+4 0 Er 167.26 +Eu Eu+3 0 Eu 151.964 +Eu(2) Eu+2 0 Eu 151.964 +Eu(3) Eu+3 0 Eu 151.964 +Eu(4) Eu+4 0 Eu 151.964 +F F- 0 F 18.998 +Fe Fe+2 0 Fe 55.847 +Fe(2) Fe+2 0 Fe 55.847 +Fe(3) Fe+3 -2 Fe 55.847 +Fr Fr+ 0 Fr 223.02 +Ga Ga+3 -4 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(2) Gd+2 0 Gd 157.25 +Gd(3) Gd+3 0 Gd 157.25 +Gd(4) Gd+4 0 Gd 157.25 +Ge Ge(OH)4 0 Ge 72.61 +H H+ -1 H 1.008 +H(0) H2 0 H 1.008 +H(1) H+ -1 H 1.008 +He He 0 He 4.003 +Hf Hf+4 -3 Hf 178.49 +Hg Hg+2 -2 Hg 200.59 +Hg(0) Hg 0 Hg 200.59 +Hg(1) Hg2+2 0 Hg 200.59 +Hg(2) Hg+2 -2 Hg 200.59 +Ho Ho+3 0 Ho 164.93 +Ho(2) Ho+2 0 Ho 164.93 +Ho(3) Ho+3 0 Ho 164.93 +Ho(4) Ho+4 0 Ho 164.93 +I I- 0 I 126.904 +I(-1) I- 0 I 126.904 +I(-0.3) I3- 0 I 126.904 +I(1) IO- 0 I 126.904 +I(5) IO3- 0 I 126.904 +I(7) IO4- 0 I 126.904 +In In+3 -2 In 114.82 +K K+ 0 K 39.098 +Kr Kr 0 Kr 83.8 +La La+3 0 La 138.906 +La(2) La+2 0 La 138.906 +La(3) La+3 0 La 138.906 +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Lu(3) Lu+3 0 Lu 174.967 +Lu(4) Lu+4 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(2) Mn+2 0 Mn 54.938 +Mn(3) Mn+3 0 Mn 54.938 +Mn(6) MnO4-2 0 Mn 54.938 +Mn(7) MnO4- 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.007 +N(-5) CN- 1 N 14.007 +N(-3) NH3 1 N 14.007 +N(0) N2 0 N 14.007 +N(3) NO2- 0 N 14.007 +N(5) NO3- 0 N 14.007 +Na Na+ 0 Na 22.99 +Nb NbO3- 1 Nb 92.906 +Nd Nd+3 0 Nd 144.24 +Nd(2) Nd+2 0 Nd 144.24 +Nd(3) Nd+3 0 Nd 144.24 +Nd(4) Nd+4 0 Nd 144.24 +Ne Ne 0 Ne 20.18 +Ni Ni+2 0 Ni 58.693 +O H2O 0 O 15.999 +O(-2) H2O 0 O 15.999 +O(0) O2 0 O 15.999 +P H2PO4- 0 P 30.974 +P(-3) PH3 0 P 30.974 +P(2) H2PO2- 0 P 30.974 +P(3) H2PO3- 0 P 30.974 +P(5) H2PO4- 0 P 30.974 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Pm Pm+3 0 Pm 144.913 +Pm(2) Pm+2 0 Pm 144.913 +Pm(3) Pm+3 0 Pm 144.913 +Pm(4) Pm+4 0 Pm 144.913 +Pr Pr+3 0 Pr 140.908 +Pr(2) Pr+2 0 Pr 140.908 +Pr(3) Pr+3 0 Pr 140.908 +Pr(4) Pr+4 0 Pr 140.908 +Pt Pt+2 -2 Pt 195.08 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.468 +Re ReO4- 0 Re 186.27 +Rh Rh+2 0 Rh 102.906 +Rh(2) Rh+2 0 Rh 102.906 +Rh(3) Rh+3 -2 Rh 102.906 +Rn Rn 0 Rn 222.018 +Ru RuO4-2 0 Ru 101.07 +Ru(2) Ru+2 0 Ru 101.07 +Ru(3) Ru+3 -2 Ru 101.07 +Ru(6) RuO4-2 0 Ru 101.07 +S SO4-2 0 S 32.066 +S(-2) HS- 1 S 32.066 +S(2) S2O3-2 0 S 32.066 +S(3) S2O4-2 0 S 32.066 +S(4) SO3-2 1 S 32.066 +S(5) S2O6-2 0 S 32.066 +S(6) SO4-2 0 S 32.066 +S(7) S2O8-2 0 S 32.066 +S(8) HSO5- 0 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sc Sc+3 0 Sc 44.956 +Se SeO3-2 1 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Se(4) SeO3-2 1 Se 78.96 +Se(6) SeO4-2 0 Se 78.96 +Si H4SiO4 0 Si 28.086 +Sm Sm+3 0 Sm 150.36 +Sm(2) Sm+2 0 Sm 150.36 +Sm(3) Sm+3 0 Sm 150.36 +Sm(4) Sm+4 0 Sm 150.36 +Sn Sn+2 -2 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.925 +Tb(2) Tb+2 0 Tb 158.925 +Tb(3) Tb+3 0 Tb 158.925 +Tb(4) Tb+4 0 Tb 158.925 +Tc TcO4- 0 Tc 97.907 +Th Th+4 0 Th 232.038 +Ti Ti(OH)4 0 Ti 47.87 +Tl Tl+ -1 Tl 204.383 +Tl(1) Tl+ -1 Tl 204.383 +Tl(3) Tl+3 -3 Tl 204.383 +Tm Tm+3 0 Tm 168.934 +Tm(2) Tm+2 0 Tm 168.934 +Tm(3) Tm+3 0 Tm 168.934 +Tm(4) Tm+4 0 Tm 168.934 +U UO2+2 0 U 238.029 +U(3) U+3 0 U 238.029 +U(4) U+4 -4 U 238.029 +U(5) UO2+ 0 U 238.029 +U(6) UO2+2 0 U 238.029 +V VO+2 0 V 50.942 +V(2) V+2 0 V 50.942 +V(3) V+3 -2 V 50.942 +V(4) VO+2 0 V 50.942 +V(5) VO2+ -2 V 50.942 +W WO4-2 0 W 183.84 +Xe Xe 0 Xe 131.29 +Y Y+3 0 Y 88.906 +Yb Yb+3 0 Yb 173.04 +Yb(2) Yb+2 0 Yb 173.04 +Yb(3) Yb+3 0 Yb 173.04 +Yb(4) Yb+4 0 Yb 173.04 +Zn Zn+2 0 Zn 65.39 +Zr ZrO+2 -1 Zr 91.224 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; V°: Default value; + +1.000H+ = H+ + -llnl_gamma 9.0 + log_k 0.000 + + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + #References = S°: 89cox/wag; V°: Default value; + +1.000Al+3 = Al+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 06bla/pia; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Ar = Ar + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000B(OH)3 = B(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 = Be+2 + -llnl_gamma 8.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 = Bi+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 = Ca+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cs+ = Cs+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- = F- + -llnl_gamma 3.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fr+ = Fr+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ga+3 = Ga+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ge(OH)4 = Ge(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 05pok/rou; DHf/DHr: Internal calculation; S°: 05pok/rou; Cp: 05pok/rou; V°: 05pok/rou; + +1.000H4SiO4 = H4SiO4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +1.000He = He + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 = In+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000K+ = K+ + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Kr = Kr + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Li+ = Li+ + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 = Mg+2 + -llnl_gamma 6.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Na+ = Na+ + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- = NbO3- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ne = Ne + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Ni+2 = Ni+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 10pal/gam; S°: 10pal/gam; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 = Pt+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rb+ = Rb+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ReO4- = ReO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rn = Rn + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +1.000Sc+3 = Sc+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 = Sn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000TcO4- = TcO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Th+4 = Th+4 + -llnl_gamma 11.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste; + +1.000WO4-2 = WO4-2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Xe = Xe + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Y+3 = Y+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 = Zn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 = ZrO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ = Ag+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ = Au+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Br- = Br- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 = Ce+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- = Cl- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 = Co+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98ply/zha; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 = Cu+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 = Dy+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 = Er+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 = Fe+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,85hel,89bsho/hel,97asho/sas; V°: 88sho/hel,85hel,89bsho/hel,97asho/sas; + +1.000Gd+3 = Gd+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2AsO4- = H2AsO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO4- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- = HCO3- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 = Hg+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000I- = I- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 = La+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Lu+3 = Lu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 = Mn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Nd+3 = Nd+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NH3 = NH3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Pm+3 = Pm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pr+3 = Pr+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+2 = Rh+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000RuO4-2 = RuO4-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 = SeO3-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sm+3 = Sm+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tb+3 = Tb+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ = Tl+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tm+3 = Tm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = VO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Yb+3 = Yb+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas; + + +0.250O2 + 1.000Ag+ + 1.000H+ = Ag+2 + 0.500H2O + -llnl_gamma 5.7 + log_k -12.128 + delta_h 23.455 #kJ/mol #88sho/hel + -analytic -1.9545242E+2 -3.567574E-2 8.4215763E+3 6.9552741E+1 -5.67903E+5 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000H2AsO4- + 1.000H+ = AsH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -155.192 + delta_h 953.551 #kJ/mol #Internal calculation + -analytic 1.0159238E+3 1.6805983E-1 -1.0965093E+5 -3.6367194E+2 4.1273705E+6 + #References = LogK/DGf: 92wol; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Au+ + 2.000H+ = Au+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -4.358 + delta_h -59.461 #kJ/mol #97asho/sas + -analytic -4.5876162E+2 -7.4638795E-2 2.6557937E+4 1.6273978E+2 -1.342931E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 3.000Br- + 2.000H+ = Br3- + 1.000H2O + -llnl_gamma 3.6 + log_k 7.063 + delta_h -45.557 #kJ/mol #88sho/hel + -analytic 1.3830453E+3 2.2559836E-1 -7.4051421E+4 -5.0402367E+2 4.6489958E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000Br- = BrO- + -llnl_gamma 3.6 + log_k -10.916 + delta_h 33.468 #kJ/mol #97asho/sas + -analytic -1.2104679E+2 -1.7516604E-2 5.9244002E+3 4.1227992E+1 -5.8077025E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.143 + delta_h 72.640 #kJ/mol #97asho/sas + -analytic -1.8193567E+2 -2.9510373E-2 9.4047169E+3 6.263996E+1 -1.1512394E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Br- = BrO4- + -llnl_gamma 3.6 + log_k -33.102 + delta_h 158.659 #kJ/mol #97asho/sas + -analytic -1.9678394E+2 -3.302956E-2 6.1026295E+3 6.766923E+1 -1.2784539E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -85.049 + delta_h 546.025 #kJ/mol #97asho/sas + -analytic 2.8079839E+2 4.6296401E-2 -4.4215047E+4 -9.8299823E+1 1.0564236E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O + -llnl_gamma 11.0 + log_k -8.043 + delta_h -15.531 #kJ/mol #97asho/sas + -analytic -9.12074E+1 -1.6510454E-2 1.8397086E+3 3.1983392E+1 2.467589E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ + 1.000H2O = CH4 + 2.000O2 + -llnl_gamma 3.4 + log_k -144.118 + delta_h 863.586 #kJ/mol #01sch/sho + -analytic 1.1089192E+3 1.7911561E-1 -1.1128796E+5 -3.9785644E+2 4.5594397E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Cl- = ClO- + -llnl_gamma 3.6 + log_k -15.088 + delta_h 65.482 #kJ/mol #97asho/sas + -analytic -1.2718224E+2 -1.75488E-2 4.9174306E+3 4.363286E+1 -6.3414787E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Cl- + 1.000H+ = ClO2 + 0.500H2O + -llnl_gamma 3.4 + log_k -19.629 + delta_h 114.140 #kJ/mol #01sch/sho + -analytic 1.8317231E+2 4.4104676E-2 -1.0240138E+4 -7.2560388E+1 -1.831063E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000O2 + 1.000Cl- = ClO2- + -llnl_gamma 4.2 + log_k -23.095 + delta_h 112.653 #kJ/mol #97asho/sas + -analytic -1.6180803E+2 -2.4105525E-2 5.1854867E+3 5.5981597E+1 -8.9022279E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.247 + delta_h 81.246 #kJ/mol #97asho/sas + -analytic -1.7354285E+2 -2.7188036E-2 8.414888E+3 5.9993829E+1 -1.090942E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.695 + delta_h 62.602 #kJ/mol #89cox/wag + -analytic -2.6467008E+2 -4.0305028E-2 1.5479728E+4 9.1600645E+1 -1.56335E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000NH3 = CN- + 0.500O2 + 2.000H2O + -llnl_gamma 3.0 + log_k -56.049 + delta_h 344.462 #kJ/mol #97asho/sas + -analytic 1.6302091E+2 2.3952878E-2 -2.8712128E+4 -5.6276591E+1 8.3044551E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ = CO + 0.500O2 + 1.000H2O + -llnl_gamma 3.4 + log_k -41.718 + delta_h 277.073 #kJ/mol #93sho/mck, 01sch/sho + -analytic 8.746106E+2 1.4252797E-1 -6.5750756E+4 -3.1413793E+2 3.4685499E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sho/mck, 01sch/sho; S°: 82wag/eva; Cp: 93sho/mck, 01sch/sho; V°: 93sho/mck, 01sch/sho; + +1.000CrO4-2 + 4.000H+ = Cr+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k -18.752 + delta_h 137.506 #kJ/mol #04chi + -analytic 1.1571011E+3 1.9229541E-1 -7.4152807E+4 -4.1812509E+2 4.4577016E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 5.000H+ = Cr+3 + 0.750O2 + 2.500H2O + -llnl_gamma 9.0 + log_k 9.124 + delta_h -85.176 #kJ/mol #04chi + -analytic 9.417606E+2 1.5606615E-1 -5.1484286E+4 -3.4311234E+2 3.7798299E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 0.500H2O = Cu+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -18.664 + delta_h 145.276 #kJ/mol #Internal calculation + -analytic 2.5350816E+2 4.0507587E-2 -2.1379261E+4 -8.9803E+1 8.5944041E+5 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 + 0.500H2O = Dy+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -62.472 + delta_h 418.654 #kJ/mol #97asho/sas + -analytic 2.4185668E+2 4.0042984E-2 -3.4676181E+4 -8.4491811E+1 8.0949201E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Dy+3 + 1.000H+ = Dy+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -54.002 + delta_h 249.675 #kJ/mol #97asho/sas + -analytic -1.1901749E+2 -2.1139467E-2 -9.5987444E+3 4.1769656E+1 1.3871274E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 + 0.500H2O = Er+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -71.561 + delta_h 472.033 #kJ/mol #97asho/sas + -analytic 2.4851675E+2 4.1004154E-2 -3.7974416E+4 -8.6710913E+1 8.5549067E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Er+3 + 1.000H+ = Er+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -75.113 + delta_h 373.168 #kJ/mol #97asho/sas + -analytic -1.1417897E+2 -2.0370401E-2 -1.6385901E+4 4.0248554E+1 4.4963541E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 + 0.500H2O = Eu+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -27.435 + delta_h 217.412 #kJ/mol #97asho/sas + -analytic 2.5415948E+2 4.1772209E-2 -2.5139226E+4 -8.8824245E+1 8.9415907E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Eu+3 + 1.000H+ = Eu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -82.809 + delta_h 412.235 #kJ/mol #97asho/sas + -analytic -1.127134E+2 -2.0259799E-2 -1.8757949E+4 3.9575168E+1 8.2924517E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O + -llnl_gamma 9.0 + log_k 8.489 + delta_h -98.882 #kJ/mol #95par/kho + -analytic -2.0405398E+2 -3.4037294E-2 1.5615559E+4 7.1674877E+1 -6.2565545E+5 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,89bsho/hel,97asho/sas; V°: 88sho/hel,89bsho/hel,97asho/sas; + +1.000Gd+3 + 0.500H2O = Gd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -86.376 + delta_h 547.321 #kJ/mol #97asho/sas + -analytic 2.5024202E+2 4.1272782E-2 -4.2216249E+4 -8.7807587E+1 8.8400708E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Gd+3 + 1.000H+ = Gd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -104.368 + delta_h 525.766 #kJ/mol #97asho/sas + -analytic -1.1663602E+2 -2.0890525E-2 -2.4510331E+4 4.0407056E+1 6.4033712E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = H2 + 0.500O2 + -CO2_llnl_gamma + log_k -46.071 + delta_h 275.563 #kJ/mol #82wag/eva + -analytic 1.678481E+2 3.0016048E-2 -2.5153589E+4 -5.9825997E+1 8.4742769E+5 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H2AsO4- = H2AsO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -30.565 + delta_h 194.451 #kJ/mol #Internal calculation + -analytic 2.9326992E+2 4.8837651E-2 -2.8918197E+4 -1.0408672E+2 1.4357887E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2PO4- = H2PO2- + 1.000O2 + -llnl_gamma 3.6 + log_k -112.400 + delta_h 676.548 #kJ/mol #97asho/sas + -analytic 1.8769966E+2 3.1944258E-2 -4.7396437E+4 -6.5257379E+1 9.6182614E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -52.346 + delta_h 327.001 #kJ/mol #97asho/sas + -analytic 1.6598506E+2 2.7516765E-2 -2.7411253E+4 -5.7969715E+1 7.8621384E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000H2O = Hg + 0.500O2 + 2.000H+ + -llnl_gamma 3.4 + log_k -20.648 + delta_h 122.056 #kJ/mol #Internal calculation + -analytic 5.3682508E+2 8.594179E-2 -4.018447E+4 -1.9239623E+2 2.467169E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +2.000Hg+2 + 1.000H2O = Hg2+2 + 0.500O2 + 2.000H+ + -llnl_gamma 5.7 + log_k -12.201 + delta_h 106.213 #kJ/mol #89cox/wag + -analytic 4.1563065E+2 6.3166454E-2 -2.8380355E+4 -1.4830773E+2 1.3779442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ho+3 + 0.500H2O = Ho+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -68.776 + delta_h 452.641 #kJ/mol #97asho/sas + -analytic 2.4568932E+2 4.0689948E-2 -3.6770012E+4 -8.5954791E+1 8.3735341E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Ho+3 = Ho+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -74.453 + delta_h 365.036 #kJ/mol #97asho/sas + -analytic -1.1652943E+2 -2.0653226E-2 -1.5839935E+4 4.0809201E+1 3.3943026E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SO4-2 = HS- + 2.000O2 + -llnl_gamma 3.5 + log_k -138.287 + delta_h 868.772 #kJ/mol #89cox/wag + -analytic 1.0441996E+3 1.6867288E-1 -1.0699902E+5 -3.724144E+2 4.2326691E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SeO3-2 = HSe- + 1.500O2 + -llnl_gamma 3.6 + log_k -76.843 + delta_h 507.180 #kJ/mol #97asho/sas + -analytic 9.3741229E+2 1.5397729E-1 -8.0713204E+4 -3.3561018E+2 3.6442211E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000H+ + 1.000SO4-2 = HSO5- + -llnl_gamma 3.6 + log_k -17.206 + delta_h 139.702 #kJ/mol #97asho/sas + -analytic 8.9276681E+2 1.4042347E-1 -5.7825399E+4 -3.2083393E+2 3.1992361E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 3.000I- = I3- + 1.000H2O + -llnl_gamma 3.6 + log_k 24.721 + delta_h -160.570 #kJ/mol #88sho/hel + -analytic 1.3179538E+3 2.1952817E-1 -6.4111456E+4 -4.8220423E+2 4.4027398E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000I- = IO- + -llnl_gamma 3.6 + log_k -0.903 + delta_h -44.643 #kJ/mol #97asho/sas + -analytic -1.92196E+2 -2.7455327E-2 1.4161844E+4 6.5360502E+1 -8.6679125E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000I- = IO3- + -llnl_gamma 4.2 + log_k 17.682 + delta_h -146.163 #kJ/mol #97asho/sas + -analytic -2.516545E+2 -3.9000377E-2 2.4364223E+4 8.6616101E+1 -1.3404516E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000I- = IO4- + -llnl_gamma 3.5 + log_k 6.964 + delta_h -70.413 #kJ/mol #97asho/sas + -analytic -1.9590197E+2 -3.1524516E-2 1.8212346E+4 6.697838E+1 -1.2936913E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 + 0.500H2O = La+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -84.755 + delta_h 547.220 #kJ/mol #97asho/sas + -analytic 2.5090096E+2 4.0755619E-2 -4.2260481E+4 -8.7340105E+1 8.9355822E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Lu+3 = Lu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -115.135 + delta_h 603.486 #kJ/mol #97asho/sas + -analytic -1.178367E+2 -2.1093167E-2 -2.8087009E+4 4.1644657E+1 1.3168582E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Mn+2 = Mn+3 + 0.500H2O + -llnl_gamma 8.2 + log_k -4.011 + delta_h -46.901 #kJ/mol #97asho/sas + -analytic -2.2234346E+2 -3.720933E-2 1.4113871E+4 7.6981715E+1 -7.465544E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Mn+2 + 1.500H2O = MnO4- + 3.000H+ + -llnl_gamma 3.5 + log_k -20.211 + delta_h 121.692 #kJ/mol #97asho/sas + -analytic -3.597212E+2 -6.3529128E-2 1.6759082E+4 1.3021059E+2 -1.7739534E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000O2 + 1.000Mn+2 + 2.000H2O = MnO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -32.325 + delta_h 149.866 #kJ/mol #97asho/sas + -analytic -1.1624501E+3 -1.9323874E-1 5.9725768E+4 4.1963486E+2 -4.5283485E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 2.000NH3 = N2 + 3.000H2O + -llnl_gamma 3.4 + log_k 116.439 + delta_h -686.530 #kJ/mol #89bsho/hel, 01sch/sho + -analytic 1.3732258E+2 1.1139858E-2 2.6639639E+4 -4.8557772E+1 5.865786E+5 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Nd+3 + 0.500H2O = Nd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -65.771 + delta_h 434.239 #kJ/mol #97asho/sas + -analytic 2.7277403E+2 4.4517707E-2 -3.7862697E+4 -9.5455702E+1 1.011018E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Nd+3 = Nd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -61.772 + delta_h 293.526 #kJ/mol #97asho/sas + -analytic -1.0028691E+2 -1.8225153E-2 -1.3620816E+4 3.5371087E+1 1.8753434E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000NH3 = NO2- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 46.859 + delta_h -290.816 #kJ/mol #97asho/sas + -analytic -7.5927886E+2 -1.2805697E-1 5.9191879E+4 2.7442778E+2 -2.9571437E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000NH3 = NO3- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 62.094 + delta_h -386.885 #kJ/mol #97asho/sas + -analytic -8.0875831E+2 -1.3670731E-1 6.7677903E+4 2.9149633E+2 -3.2596944E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2O = O2 + 4.000e- + 4.000H+ + -CO2_llnl_gamma + log_k -85.989 + delta_h 559.524 #kJ/mol #By convention + -analytic 1.6630014E+2 2.2843205E-2 -3.9533953E+4 -5.4689515E+1 7.8435072E+5 + #References = LogK/DGf: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H+ + 1.000H2PO4- = PH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -209.461 + delta_h 1267.173 #kJ/mol #01sch/sho + -analytic 1.0769588E+3 1.7678148E-1 -1.3003333E+5 -3.8505604E+2 4.427175E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500H2O + 1.000Pm+3 = Pm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -69.362 + delta_h 453.618 #kJ/mol #97asho/sas + -analytic 2.7293959E+2 4.4959869E-2 -3.8905151E+4 -9.5645441E+1 1.0178437E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pm+3 = Pm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -69.249 + delta_h 335.579 #kJ/mol #97asho/sas + -analytic -9.5148213E+1 -1.7093712E-2 -1.6091167E+4 3.3403725E+1 2.0540448E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Pr+3 = Pr+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -72.734 + delta_h 476.108 #kJ/mol #97asho/sas + -analytic 2.7112131E+2 4.4675819E-2 -3.9680137E+4 -9.4959911E+1 9.6754566E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pr+3 = Pr+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -44.400 + delta_h 195.239 #kJ/mol #97asho/sas + -analytic -1.0071753E+2 -1.7983179E-2 -8.2411833E+3 3.5394915E+1 1.5449648E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O + -llnl_gamma 8.2 + log_k 3.355 + delta_h -71.111 #kJ/mol #97asho/sas,98sas/sho + -analytic -2.1919534E+2 -3.6687252E-2 1.5449654E+4 7.6841782E+1 -7.5287215E+5 + #References = LogK/DGf: 97asho/sas,98sas/sho; DHf/DHr: Internal calculation; S°: 97asho/sas,98sas/sho; Cp: 97asho/sas,98sas/sho; V°: 97asho/sas,98sas/sho; + +4.000H+ + 1.000RuO4-2 = Ru+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k 1.392 + delta_h 24.827 #kJ/mol #98sas/sho + -analytic 1.1618269E+3 1.92855E-1 -6.7651355E+4 -4.2020415E+2 4.3324314E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000H+ + 1.000RuO4-2 = Ru+3 + 0.750O2 + 2.500H2O + -llnl_gamma 8.2 + log_k 18.829 + delta_h -127.532 #kJ/mol #98sas/sho + -analytic 9.4866694E+2 1.5727663E-1 -4.8624208E+4 -3.4543173E+2 3.653927E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000H+ + 2.000SO4-2 = S2O3-2 + 2.000O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -133.414 + delta_h 856.296 #kJ/mol #04chi + -analytic 1.7543425E+3 2.8241381E-1 -1.4584847E+5 -6.2953346E+2 6.6633819E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O4-2 + 1.500O2 + 1.000H2O + -llnl_gamma 5.0 + log_k -118.282 + delta_h 761.149 #kJ/mol #04chi + -analytic 1.7105368E+3 2.7439703E-1 -1.3774623E+5 -6.1444789E+2 6.3811047E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O6-2 + 0.500O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -50.824 + delta_h 353.589 #kJ/mol #97asho/sas + -analytic 1.581889E+3 2.5151708E-1 -1.0765268E+5 -5.6979731E+2 5.6263157E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 2.000SO4-2 = S2O8-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -22.380 + delta_h 194.179 #kJ/mol #97asho/sas + -analytic 1.5486009E+3 2.4379827E-1 -9.6001833E+4 -5.5802407E+2 5.2550472E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000SeO3-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 13.984 + delta_h -83.838 #kJ/mol #97asho/sas + -analytic -6.007863E+1 -1.0501225E-2 8.5380545E+3 2.1214066E+1 -3.4988989E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Sm+3 = Sm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -47.959 + delta_h 326.954 #kJ/mol #97asho/sas + -analytic 2.6489572E+2 4.333311E-2 -3.1981354E+4 -9.2870498E+1 1.0039474E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Sm+3 = Sm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -65.877 + delta_h 315.460 #kJ/mol #97asho/sas + -analytic -1.0011292E+2 -1.8166689E-2 -1.4758201E+4 3.5194252E+1 1.8363484E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO3-2 + 0.500O2 + -llnl_gamma 4.5 + log_k -46.615 + delta_h 272.213 #kJ/mol #04chi + -analytic 9.671919E+1 1.4160755E-2 -2.0794683E+4 -3.3793084E+1 5.1632279E+5 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tb+3 = Tb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -80.211 + delta_h 519.284 #kJ/mol #97asho/sas + -analytic 2.5740756E+2 4.260087E-2 -4.0974481E+4 -9.0086045E+1 8.908254E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tb+3 = Tb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -30.766 + delta_h 115.296 #kJ/mol #97asho/sas + -analytic -1.1010325E+2 -1.9543153E-2 -3.2691106E+3 3.8507867E+1 7.4980676E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 1.000Tl+ = Tl+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -0.282 + delta_h -88.585 #kJ/mol #Internal calculation + -analytic -4.0815388E+2 -6.7212309E-2 2.4460175E+4 1.4457796E+2 -1.0558311E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tm+3 = Tm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -59.833 + delta_h 403.343 #kJ/mol #97asho/sas + -analytic 2.4909332E+2 4.1165999E-2 -3.4445075E+4 -8.7029204E+1 8.6023434E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tm+3 = Tm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -73.647 + delta_h 363.428 #kJ/mol #97asho/sas + -analytic -1.138977E+2 -2.025512E-2 -1.5886523E+4 4.0041464E+1 4.3885574E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000UO2+2 = U+3 + 0.750O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -65.060 + delta_h 377.959 #kJ/mol #97asho/sas + -analytic -1.10532E+2 -1.4518639E-2 -1.3646509E+4 4.0112255E+1 -3.2744519E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 1.000UO2+2 = U+4 + 0.500O2 + 1.000H2O + -llnl_gamma 11.6 + log_k -33.960 + delta_h 136.009 #kJ/mol #97asho/sas + -analytic -2.20067E+2 -3.4137081E-2 1.5178236E+3 7.8294708E+1 -2.258944E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000UO2+2 = UO2+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -20.024 + delta_h 133.821 #kJ/mol #97asho/sas + -analytic 7.6747052E+1 1.4647725E-2 -8.7698994E+3 -2.8561979E+1 -9.3249141E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = V+2 + 0.500O2 + -llnl_gamma 5.7 + log_k -41.545 + delta_h 254.628 #kJ/mol #97asho/sas + -analytic -1.8041743E+0 6.8849232E-4 -1.1973342E+4 8.7119862E-1 -1.7271697E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000VO+2 = V+3 + 0.250O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -15.723 + delta_h 79.603 #kJ/mol #97asho/sas + -analytic -1.7305776E+2 -2.7610019E-2 5.6212935E+3 6.2132739E+1 -6.2497713E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 0.500H2O + 1.000VO+2 = VO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k 4.581 + delta_h -17.379 #kJ/mol #97asho/sas + -analytic -1.2416778E+1 -2.7024561E-3 5.3806338E+3 2.854646E+0 -6.4950201E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Yb+3 = Yb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -39.298 + delta_h 279.889 #kJ/mol #97asho/sas + -analytic 2.4719715E+2 4.082987E-2 -2.8159224E+4 -8.6573955E+1 8.8891177E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Yb+3 = Yb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -93.280 + delta_h 473.623 #kJ/mol #97asho/sas + -analytic -1.1118408E+2 -1.9780747E-2 -2.1903921E+4 3.89954E+1 6.9017559E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + +1.000Ag+ + 1.000HCO3- = Ag(CO3)- + 1.000H+ + -llnl_gamma 3.6 + log_k -7.625 + delta_h -7.695 #kJ/mol #97sve/sho + -analytic 8.4652298E+1 7.6902866E-3 -5.337793E+3 -3.2488587E+1 3.3102063E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HCO3- = Ag(CO3)2-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.473 + delta_h 1.186 #kJ/mol #97sve/sho + -analytic -4.5906538E+2 -8.6232054E-2 2.0926781E+4 1.650084E+2 -1.0835058E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 4.5 + log_k 17.586 + delta_h -101.091 #kJ/mol #01aki/zot + -analytic 1.0878197E+3 1.6776848E-1 -5.5051823E+4 -3.9447471E+2 3.5995886E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000H2O = Ag(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.209 + delta_h 93.954 #kJ/mol #01aki/zot + -analytic -4.5566234E+2 -8.2107414E-2 2.0308393E+4 1.6433477E+2 -1.6726703E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.272 + delta_h -17.432 #kJ/mol #01aki/zot + -analytic 7.1369537E+2 1.1107372E-1 -3.7903391E+4 -2.5933708E+2 2.249134E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.170 + delta_h -23.043 #kJ/mol #01aki/zot, d'apres 97tag/zot + -analytic 1.0064142E+3 1.5935088E-1 -5.3662908E+4 -3.6576586E+2 3.2264161E+6 + #References = LogK/DGf: 01aki/zot, d'apres 97tag/zot; DHf/DHr: Internal calculation; S°: 01aki/zot, d'apres 97tag/zot; Cp: 01aki/zot, d'apres 97tag/zot; V°: 01aki/zot, d'apres 97tag/zot; + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.169 + delta_h -46.497 #kJ/mol #97sve/sho + -analytic 8.7084324E+2 1.3956023E-1 -4.8314277E+4 -3.1622045E+2 3.3094295E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 3.855 + delta_h -67.726 #kJ/mol #97sve/sho + -analytic 8.4377933E+2 1.3674476E-1 -4.7784012E+4 -3.0721551E+2 3.534257E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000F- = AgF + -llnl_gamma 3.4 + log_k 0.440 + delta_h 0.604 #kJ/mol #97sve/sho + -analytic 8.2473024E+2 1.2774339E-1 -4.5563615E+4 -2.9905499E+2 2.7055851E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2AsO3- = AgH2AsO3 + -llnl_gamma 3.4 + log_k 1.220 + delta_h -12.252 #kJ/mol #Internal calculation + -analytic 5.3646667E+2 7.763305E-2 -2.7629822E+4 -1.9493049E+2 1.4774453E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ag+ + 1.000HS- = AgHS + -llnl_gamma 3.4 + log_k 13.606 + delta_h -74.337 #kJ/mol #01aki/zot + -analytic 7.3850076E+2 1.1292081E-1 -3.6606458E+4 -2.6768226E+2 2.3626982E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.251 + delta_h -3.135 #kJ/mol #97sve/sho + -analytic 7.2343138E+2 1.0880051E-1 -4.1228559E+4 -2.6135699E+2 2.5664556E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2O = AgO- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.006 + delta_h 111.633 #kJ/mol #97asho/sas + -analytic -5.2357464E+2 -8.9983563E-2 2.3207407E+4 1.8971913E+2 -1.8568625E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ + 1.000H2O = AgOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.898 + delta_h 49.628 #kJ/mol #01aki/zot + -analytic 7.5445166E+1 5.7286823E-3 -6.1926939E+3 -2.7927969E+1 7.3375436E+4 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Al+3 + 2.000H2O = Al(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -10.589 + delta_h 111.289 #kJ/mol #Internal calculation + -analytic 2.5630181E+2 4.7243422E-2 -1.8938185E+4 -9.1587637E+1 8.1513615E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2AsO4- = AlAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -8.064 + delta_h 65.458 #kJ/mol #Internal calculation + -analytic 8.0778909E+2 1.3844179E-1 -4.1721382E+4 -2.9797614E+2 1.7892139E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 + delta_h -0.345 #kJ/mol #Internal calculation + -analytic 8.4659791E+2 1.3829112E-1 -4.6152597E+4 -3.0616676E+2 2.8034192E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 + delta_h 0.420 #kJ/mol #Internal calculation + -analytic 1.7120283E+3 2.7760279E-1 -9.3607268E+4 -6.1919505E+2 5.6734062E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 + delta_h 0.615 #kJ/mol #Internal calculation + -analytic 2.5654528E+3 4.1576045E-1 -1.4010996E+5 -9.2872848E+2 8.457982E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 + delta_h 0.824 #kJ/mol #Internal calculation + -analytic 2.6280395E+3 4.2423282E-1 -1.4521917E+5 -9.4932183E+2 8.9344986E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 1.000H2AsO3- = AlH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.164 + delta_h -48.031 #kJ/mol #Internal calculation + -analytic 6.4522251E+2 9.4796064E-2 -3.1633531E+4 -2.3465209E+2 1.8141864E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2AsO4- = AlH2AsO4+2 + -llnl_gamma 5.7 + log_k 2.506 + delta_h -19.575 #kJ/mol #Internal calculation + -analytic 8.4061558E+2 1.2760548E-1 -4.602608E+4 -3.0453974E+2 2.825133E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlH2PO4+2 + -llnl_gamma 5.7 + log_k 3.098 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 1.000H4SiO4 = AlH3SiO4+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.380 + delta_h 77.382 #kJ/mol #Internal calculation + -analytic -3.3132499E+2 -1.8245217E-2 2.6363639E+4 1.1136446E+2 -2.6315445E+6 + #References = LogK/DGf: 01tag/sch, d'apres 98sal/pok; DHf/DHr: Internal calculation; S°: 01tag/sch, d'apres 98sal/pok; Cp: 01tag/sch, d'apres 98sal/pok; V°: 01tag/sch, d'apres 98sal/pok; + +1.000Al+3 + 1.000H2AsO4- = AlHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.495 + delta_h 11.152 #kJ/mol #Internal calculation + -analytic 7.51768E+2 1.1972157E-1 -3.8060438E+4 -2.7529241E+2 1.857061E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 0.188 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 2.000H2O = AlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.869 + delta_h 180.864 #kJ/mol #Internal calculation + -analytic -2.201906E+2 -3.328066E-2 4.1155923E+3 8.2151617E+1 -8.7459815E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2O = AlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.950 + delta_h 49.758 #kJ/mol #Internal calculation + -analytic 1.3920886E+2 2.6837086E-2 -1.0311531E+4 -4.9976575E+1 5.4125401E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000SO4-2 = AlSO4+ + -llnl_gamma 4.1 + log_k 3.170 + delta_h 18.869 #kJ/mol #Internal calculation + -analytic 2.319305E+3 3.6143096E-1 -1.3493543E+5 -8.3585849E+2 8.6188682E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000H2AsO3- + 1.000H+ = As(OH)3 + -llnl_gamma 3.4 + log_k 9.256 + delta_h -28.176 #kJ/mol #Internal calculation + -analytic 1.4914569E+1 1.5860162E-2 4.9992557E+3 -8.7542089E+0 -4.8834429E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +1.000H2AsO4- + 1.000H+ = AsO(OH)3 + -llnl_gamma 3.4 + log_k 2.302 + delta_h 11.049 #kJ/mol #08per/pok + -analytic 1.6315756E+2 4.0730166E-2 -7.354295E+3 -6.1578557E+1 3.5904024E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: 08per/pok; S°: Internal calculation; Cp: 08per/pok; V°: 08per/pok; + +1.000H2AsO4- = AsO4-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.460 + delta_h 21.914 #kJ/mol #Internal calculation + -analytic -1.5040938E+3 -2.4299666E-1 8.2186503E+4 5.4182244E+2 -5.1803474E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Au+ + 2.000HS- = Au(HS)2- + -llnl_gamma 3.6 + log_k 31.536 + delta_h -167.409 #kJ/mol #01aki/zot + -analytic 9.7482705E+2 1.4920336E-1 -4.5421808E+4 -3.5238847E+2 3.2474545E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000H2O = Au(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.719 + delta_h -13.559 #kJ/mol #01aki/zot + -analytic -3.9162935E+2 -6.8812553E-2 2.3233854E+4 1.3988933E+2 -1.5686842E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000Cl- = AuCl + -llnl_gamma 3.4 + log_k 7.933 + delta_h -30.688 #kJ/mol #01aki/zot + -analytic 6.4840803E+2 1.0323678E-1 -3.2991689E+4 -2.3553665E+2 1.9751493E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000Cl- = AuCl2- + -llnl_gamma 3.6 + log_k 9.581 + delta_h -50.195 #kJ/mol #01aki/zot + -analytic 4.850177E+2 9.8333461E-2 -2.0375966E+4 -1.8189895E+2 1.2163974E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 3.000Cl- = AuCl3-2 + -llnl_gamma 4.7 + log_k 9.328 + delta_h -47.873 #kJ/mol #97sve/sho + -analytic 8.3327508E+2 1.3522766E-1 -4.3093387E+4 -3.0328357E+2 2.7313161E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+3 + 4.000Cl- = AuCl4- + -llnl_gamma 3.6 + log_k -41.913 + delta_h 199.282 #kJ/mol #97sve/sho + -analytic 2.3945195E+3 3.9162328E-1 -1.4143708E+5 -8.7562963E+2 7.8115699E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+ + 1.000HS- = AuHS + -llnl_gamma 3.4 + log_k 26.016 + delta_h -134.682 #kJ/mol #01aki/zot + -analytic 8.1512795E+2 1.1760872E-1 -3.8667927E+4 -2.9300531E+2 2.7146552E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000H2O = AuOH + 1.000H+ + -llnl_gamma 3.4 + log_k 11.023 + delta_h -77.054 #kJ/mol #01aki/zot + -analytic 3.6025163E+1 9.9488644E-4 2.6883304E+3 -1.3635646E+1 -5.108398E+4 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000B(OH)3 + 1.000H2O = B(OH)4- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.241 + delta_h 14.069 #kJ/mol #95pok/sch + -analytic -5.1942755E+2 -7.8475735E-2 2.9291607E+4 1.8479529E+2 -1.948959E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 + 1.000HCO3- = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 1.034 + delta_h 20.309 #kJ/mol #95sho/kor + -analytic 9.2777449E+2 1.4836503E-1 -5.2385571E+4 -3.3565095E+2 3.1355311E+6 + #References = LogK/DGf: 95sho/kor; DHf/DHr: Internal calculation; S°: 95sho/kor; Cp: 95sho/kor; V°: 95sho/kor; + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k -0.485 + delta_h 12.964 #kJ/mol #97sve/sho + -analytic 8.0870585E+2 1.3328755E-1 -4.4762936E+4 -2.9445868E+2 2.6511313E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000HCO3- = BaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.667 + delta_h 31.514 #kJ/mol #97sve/sho + -analytic 6.6880501E+2 1.1124394E-1 -3.5057488E+4 -2.4693207E+2 1.685557E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k -0.143 + delta_h 8.925 #kJ/mol #97sve/sho + -analytic 8.2520786E+2 1.3421019E-1 -4.5845176E+4 -3.0007594E+2 2.7483851E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ba+2 = BaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.463 + delta_h 0.131 #kJ/mol #Internal calculation + -analytic 5.5629609E+2 9.1454897E-2 -2.804701E+4 -2.0384441E+2 1.4551449E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ba+2 + 1.000H2O = BaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.493 + delta_h 87.599 #kJ/mol #97asho/sas + -analytic 1.0781515E+2 1.7652517E-2 -8.3667656E+3 -3.9933627E+1 2.7062118E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000Cl- = BeCl+ + -llnl_gamma 4.1 + log_k -4.835 + delta_h 165.918 #kJ/mol #97sve/sho + -analytic 1.4310169E+3 2.2804961E-1 -8.534077E+4 -5.1275703E+2 4.5489828E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000Cl- = BeCl2 + -llnl_gamma 3.4 + log_k -5.683 + delta_h 201.449 #kJ/mol #97sve/sho + -analytic 1.6810887E+3 2.6952517E-1 -1.0259965E+5 -6.0096776E+2 5.6932583E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000F- = BeF+ + -llnl_gamma 4.1 + log_k 0.482 + delta_h 115.257 #kJ/mol #97sve/sho + -analytic 1.2125467E+3 1.9395718E-1 -7.1425686E+4 -4.3427761E+2 3.9345435E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000F- = BeF2 + -llnl_gamma 3.4 + log_k 4.592 + delta_h 111.529 #kJ/mol #97sve/sho + -analytic 1.8333684E+3 2.924234E-1 -1.0683969E+5 -6.5781928E+2 6.2323653E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 3.000F- = BeF3-1 + -llnl_gamma 3.6 + log_k 7.422 + delta_h 140.733 #kJ/mol #97sve/sho + -analytic 2.6366207E+3 4.1788361E-1 -1.5336719E+5 -9.4609783E+2 9.0371208E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 4.000F- = BeF4-2 + -llnl_gamma 4.7 + log_k 8.062 + delta_h 247.651 #kJ/mol #97sve/sho + -analytic 3.2813391E+3 5.1722122E-1 -1.9459206E+5 -1.1727283E+3 1.1291049E+7 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000H2O = BeO + 2.000H+ + -llnl_gamma 3.4 + log_k -13.654 + delta_h 65.815 #kJ/mol #97asho/sas + -analytic 2.9000509E+2 4.7787226E-2 -1.8436811E+4 -1.0712824E+2 8.0113952E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = BeO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -37.387 + delta_h 160.594 #kJ/mol #97asho/sas + -analytic -1.0015937E+3 -1.6503403E-1 4.4781085E+4 3.6295197E+2 -3.1011135E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000H2O = BeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.371 + delta_h 27.518 #kJ/mol #97asho/sas + -analytic 1.9780606E+2 2.9707874E-2 -1.3106122E+4 -7.1362992E+1 7.5618923E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000B(OH)3 + 4.000F- + 3.000H+ = BF4- + 3.000H2O + -llnl_gamma 3.6 + log_k 18.142 + delta_h -19.282 #kJ/mol #88sho/hel + -analytic 2.4399612E+3 3.8653494E-1 -1.3327937E+5 -8.8156088E+2 8.1178407E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Bi+3 + 1.000H2O = BiO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.297 + delta_h 77.925 #kJ/mol #97asho/sas + -analytic 1.445759E+2 2.3387314E-2 -4.953225E+3 -5.3188032E+1 -5.8864951E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 2.000H2O = BiO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.092 + delta_h 191.082 #kJ/mol #97asho/sas + -analytic -2.4857743E+2 -4.4493069E-2 1.2352389E+4 9.044737E+1 -2.1765857E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 1.000H2O = BiOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -1.098 + delta_h 17.221 #kJ/mol #97asho/sas + -analytic 9.2143326E+1 1.3281577E-2 -3.8937906E+3 -3.3858426E+1 -3.205222E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Ca+2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 1.103 + delta_h -8.895 #kJ/mol #Internal calculation + -analytic 8.6860873E+2 1.45834E-1 -4.8281447E+4 -3.1673255E+2 3.0832388E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: Internal calculation; S°: 99aki/zot; Cp: 99aki/zot; V°: 99aki/zot; + +1.000H2AsO4- + 1.000Ca+2 = CaAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.839 + delta_h 113.307 #kJ/mol #Internal calculation + -analytic 2.5836744E+2 3.8536457E-2 -1.5534129E+4 -9.4531204E+1 1.1707145E+5 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 + delta_h 7.149 #kJ/mol #Internal calculation + -analytic 7.8430407E+2 1.2981085E-1 -4.3492573E+4 -2.8572525E+2 2.630012E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 + delta_h -5.857 #kJ/mol #Internal calculation + -analytic 1.5621171E+3 2.5579554E-1 -8.5801168E+4 -5.6981877E+2 5.2211876E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ca+2 = CaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.107 + delta_h 29.530 #kJ/mol #82plu/bus + -analytic 6.9543261E+2 1.1632984E-1 -3.6152513E+4 -2.568442E+2 1.7402671E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: 82plu/bus; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 + #References = LogK/DGf: 00per/pal; + #References = LogK/DGf: 00per/pal; V°: Default value; + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.719 + delta_h 5.541 #kJ/mol #97sve/sho + -analytic 8.511268E+2 1.3865709E-1 -4.774151E+4 -3.0905513E+2 2.9436051E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ca+2 = CaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.745 + #References = LogK/DGf: 07mar/acc; + #References = LogK/DGf: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ca+2 = CaH2AsO4+ + -llnl_gamma 4.1 + log_k 1.398 + delta_h -3.075 #kJ/mol #Internal calculation + -analytic 8.1838841E+2 1.309467E-1 -4.5283812E+4 -2.9716999E+2 2.771532E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaH2PO4+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h 7.776 #kJ/mol #Internal calculation + -analytic 9.219915E+2 1.4456366E-1 -4.9725452E+4 -3.3475874E+2 2.8024104E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000H2AsO4- + 1.000Ca+2 = CaHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.080 + delta_h 9.480 #kJ/mol #Internal calculation + -analytic 8.5055958E+2 1.3673788E-1 -4.5214171E+4 -3.1174335E+2 2.4561239E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.370 + delta_h 17.564 #kJ/mol #Internal calculation + -analytic 9.1783632E+2 1.4456366E-1 -5.0236726E+4 -3.3475874E+2 2.8024104E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000H2O = CaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -12.780 + delta_h 77.206 #kJ/mol #Internal calculation + -analytic 1.0904956E+2 1.8070217E-2 -8.9956024E+3 -4.0146268E+1 2.0390791E+5 + #References = LogK/DGf: 87gar/par; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 + 2.000H2PO4- = CaP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -11.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Ca+2 + 1.000H2PO4- = CaPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.110 + delta_h 38.532 #kJ/mol #Internal calculation + -analytic 1.027777E+3 1.6138795E-1 -5.7688683E+4 -3.7631837E+2 3.1698751E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000SO4-2 = CaSO4 + -llnl_gamma 3.4 + log_k 2.310 + delta_h 4.292 #kJ/mol #Internal calculation + -analytic 1.7203418E+3 2.6573499E-1 -9.4255356E+4 -6.2356388E+2 5.4972996E+6 + #References = LogK/DGf: 53bell/geo; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +2.000HCO3- + 1.000Cd+2 = Cd(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.154 + #References = LogK/DGf: 91rai/fel; + #References = LogK/DGf: 91rai/fel; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +2.000Cd+2 + 1.000H2O = Cd2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.389 + delta_h 49.083 #kJ/mol #06bla/pia + -analytic 6.2345763E+2 9.4643708E-2 -3.5465811E+4 -2.27146E+2 1.7730814E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +4.000Cd+2 + 4.000H2O = Cd4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -32.071 + delta_h 172.135 #kJ/mol #99yun/glu + -analytic 1.2576276E+3 1.8305398E-1 -7.4901342E+4 -4.5729405E+2 3.4213692E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99yun/glu; S°: 99yun/glu; V°: Default value; + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.2 + log_k 1.970 + delta_h -5.521 #kJ/mol #Internal calculation + -analytic 8.0941374E+2 1.3169372E-1 -4.4807639E+4 -2.9412307E+2 2.7882048E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 + delta_h -13.968 #kJ/mol #Internal calculation + -analytic 1.6082242E+3 2.6110472E-1 -8.8757332E+4 -5.8505711E+2 5.5022038E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 + delta_h -29.073 #kJ/mol #Internal calculation + -analytic 1.6306008E+3 2.6642831E-1 -9.1424911E+4 -5.9316313E+2 5.9334367E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 + delta_h -44.766 #kJ/mol #Internal calculation + -analytic 1.6152997E+3 2.6481815E-1 -9.1924992E+4 -5.877622E+2 6.2147176E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.627 + delta_h 19.000 #kJ/mol #Internal calculation + -analytic 9.2947675E+2 1.4440906E-1 -5.1233932E+4 -3.3885829E+2 2.8590686E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +1.000Cd+2 + 1.000F- = CdF+ + -llnl_gamma 4.1 + log_k 1.106 + delta_h 3.153 #kJ/mol #97sve/sho + -analytic 8.6861121E+2 1.3907226E-1 -4.8793251E+4 -3.1489979E+2 3.0119464E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000F- = CdF2 + -llnl_gamma 3.4 + log_k 1.476 + delta_h -8.083 #kJ/mol #97sve/sho + -analytic 1.7659009E+3 2.8400307E-1 -9.8001744E+4 -6.4190901E+2 6.0413169E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdHCO3+ + -llnl_gamma 4.1 + log_k 1.503 + #References = LogK/DGf: 92sti/par; + #References = LogK/DGf: 92sti/par; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = CdHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -2.380 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 1.000H2O = CdO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.900 + delta_h 114.907 #kJ/mol #Internal calculation + -analytic 2.3135612E+2 3.6942545E-2 -1.6677979E+4 -8.5723264E+1 4.2532116E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = CdO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -47.479 + delta_h 225.687 #kJ/mol #Internal calculation + -analytic -1.0618124E+3 -1.7572641E-1 4.7146387E+4 3.8400479E+2 -3.6978536E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 1.000H2O = CdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.080 + delta_h 54.808 #kJ/mol #Internal calculation + -analytic 1.628427E+2 2.3823902E-2 -1.1685009E+4 -5.9139489E+1 4.8918436E+5 + #References = LogK/DGf: 81bae/mes; DHf/DHr: Internal calculation; S°: 81bae/mes; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2PO4- = CdP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.110 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000Cd+2 + 1.000S2O3-2 = CdS2O3 + -llnl_gamma 3.4 + log_k 2.459 + delta_h 5.405 #kJ/mol #74nau/ryz + -analytic 1.6514935E+3 2.5979507E-1 -9.0543449E+4 -5.992176E+2 5.3262174E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: Default value; + +1.000Cd+2 + 1.000SO4-2 = CdSO4 + -llnl_gamma 3.4 + log_k 3.440 + delta_h 8.700 #kJ/mol #97smi/mar + -analytic 1.7076121E+3 2.6709472E-1 -9.4180843E+4 -6.1854455E+2 5.5670231E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Br- + 1.000Ce+3 = CeBr+2 + -llnl_gamma 5.7 + log_k 0.380 + delta_h 3.059 #kJ/mol #95haa/sho + -analytic 8.2693636E+2 1.3442496E-1 -4.6674351E+4 -3.0023838E+2 2.9184929E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000Cl- = CeCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.848 #kJ/mol #95haa/sho + -analytic 8.3468922E+2 1.3664559E-1 -4.7387513E+4 -3.0268064E+2 2.9150813E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000Cl- = CeCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.694 #kJ/mol #95haa/sho + -analytic 1.5937584E+3 2.5971342E-1 -8.8187389E+4 -5.7961729E+2 5.2332427E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000Cl- = CeCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 15.775 #kJ/mol #95haa/sho + -analytic 2.2998676E+3 3.7318479E-1 -1.2390763E+5 -8.3884602E+2 7.0909611E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000Cl- = CeCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -2.036 #kJ/mol #95haa/sho + -analytic 1.7735343E+3 2.9974977E-1 -9.0032573E+4 -6.5292579E+2 4.7996758E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000ClO4- = CeClO4+2 + -llnl_gamma 5.7 + log_k 1.910 + delta_h -49.621 #kJ/mol #95haa/sho + -analytic 7.9640266E+2 1.2548206E-1 -4.4858634E+4 -2.8969731E+2 3.1458296E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.912 + delta_h -2.239 #kJ/mol #95haa/sho + -analytic 8.900406E+2 1.3994824E-1 -4.6675453E+4 -3.2598063E+2 2.5325842E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000F- = CeF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.074 #kJ/mol #95haa/sho + -analytic 9.2556754E+2 1.495782E-1 -5.2486689E+4 -3.3368596E+2 3.1844299E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000F- = CeF2+ + -llnl_gamma 4.1 + log_k 7.351 + delta_h 14.795 #kJ/mol #95haa/sho + -analytic 1.7515384E+3 2.8132984E-1 -9.6528041E+4 -6.3411697E+2 5.7577969E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000F- = CeF3 + -llnl_gamma 3.4 + log_k 9.634 + delta_h -6.097 #kJ/mol #95haa/sho + -analytic 2.5476562E+3 4.0837596E-1 -1.3652068E+5 -9.2590071E+2 7.9287519E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000F- = CeF4- + -llnl_gamma 3.6 + log_k 11.550 + delta_h -45.853 #kJ/mol #95haa/sho + -analytic 2.5036212E+3 3.9604127E-1 -1.3084986E+5 -9.1159773E+2 7.5035754E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2PO4- = CeH2PO4+2 + -llnl_gamma 5.7 + log_k 1.256 + delta_h -5.935 #kJ/mol #95haa/sho + -analytic 8.6782366E+2 1.3880304E-1 -4.9895403E+4 -3.1412249E+2 3.2600989E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 8.888 #kJ/mol #95haa/sho + -analytic 8.8257868E+2 1.4152151E-1 -5.1013523E+4 -3.1862458E+2 3.2604524E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000IO3- = CeIO3+2 + -llnl_gamma 5.7 + log_k 1.900 + delta_h -21.162 #kJ/mol #95haa/sho + -analytic 8.2463979E+2 1.3171152E-1 -4.6619856E+4 -2.9919678E+2 3.0843409E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000NO3- = CeNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -26.590 #kJ/mol #95haa/sho + -analytic 7.961294E+2 1.2675899E-1 -4.5076893E+4 -2.8938314E+2 3.0206291E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.403 + delta_h 150.615 #kJ/mol #95haa/sho + -analytic 2.2624881E+2 3.6751286E-2 -1.6043729E+4 -8.1353512E+1 1.3386529E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -38.743 + delta_h 288.714 #kJ/mol #95haa/sho + -analytic -1.9736395E+2 -3.5045743E-2 1.3767915E+3 7.3297946E+1 -1.5039715E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.135 + delta_h 229.099 #kJ/mol #95haa/sho + -analytic 2.0342286E+2 2.9017729E-2 -1.5131397E+4 -7.3209053E+1 -5.6071551E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.413 + delta_h 84.925 #kJ/mol #95haa/sho + -analytic 1.6731019E+2 2.5871778E-2 -1.2481279E+4 -5.9044799E+1 4.0251243E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000SO4-2 = CeSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.642 #kJ/mol #95haa/sho + -analytic 1.647675E+3 2.6134652E-1 -8.9772115E+4 -5.9763452E+2 5.1586651E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 4.000F- + 5.000H+ = CF4 + 3.000H2O + -llnl_gamma 3.4 + log_k -26.879 + delta_h 243.525 #kJ/mol #01sch/sho + -analytic 3.822632E+3 6.0844151E-1 -2.2748636E+5 -1.3816038E+3 1.3401898E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000HCO3- + 1.000H+ = CO2 + 1.000H2O + -CO2_llnl_gamma + log_k 6.353 + delta_h -9.160 #kJ/mol #89cox/wag + -analytic 7.0323452E+2 1.1751607E-1 -3.9289514E+4 -2.5424663E+2 2.5757273E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +2.000Co+2 + 1.000H2O = Co2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.830 + delta_h 30.030 #kJ/mol #98ply/zha + -analytic 6.5887348E+2 1.0286735E-1 -3.6579148E+4 -2.41762E+2 1.914615E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000HCO3- = CO3-2 + 1.000H+ + -llnl_gamma 4.5 + log_k -10.327 + delta_h 14.700 #kJ/mol #89cox/wag + -analytic -7.7058363E+2 -1.2433524E-1 4.2038783E+4 2.7739481E+2 -2.6727365E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +4.000Co+2 + 4.000H2O = Co4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -29.879 + delta_h 149.720 #kJ/mol #98ply/zha + -analytic 1.334282E+3 1.9950128E-1 -7.7947699E+4 -4.8652605E+2 3.7044363E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Co+2 = CoAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.805 + delta_h 86.431 #kJ/mol #Internal calculation + -analytic 2.394843E+2 3.2348517E-2 -1.356988E+4 -8.7461179E+1 8.8585346E+4 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Co+2 = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 + delta_h -2.167 #kJ/mol #Internal calculation + -analytic 8.0574795E+2 1.3135618E-1 -4.4524256E+4 -2.9329178E+2 2.7312211E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Co+2 = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 + delta_h 4.070 #kJ/mol #89pan/sus + -analytic 1.7082442E+3 2.5831875E-1 -9.2266579E+4 -6.1993113E+2 5.1736747E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +3.000Cl- + 1.000Co+2 = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 + delta_h 6.690 #kJ/mol #89pan/sus + -analytic 2.3905414E+3 3.6098211E-1 -1.2943697E+5 -8.6786921E+2 7.2662591E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +4.000Cl- + 1.000Co+2 = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 + delta_h 22.570 #kJ/mol #89pan/sus + -analytic 3.1844022E+3 4.6364547E-1 -1.7210282E+5 -1.1528992E+3 9.3588435E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Co+2 = CoCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.097 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h -0.619 #kJ/mol #Internal calculation + -analytic 8.5095726E+2 1.3786643E-1 -4.6822558E+4 -3.0934134E+2 2.8380526E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Co+2 = CoH2AsO4+ + -llnl_gamma 4.1 + log_k 0.068 + delta_h -5.168 #kJ/mol #Internal calculation + -analytic 8.1774725E+2 1.2785769E-1 -4.5499486E+4 -2.9684896E+2 2.7858819E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Co+2 = CoHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.236 + delta_h 7.924 #kJ/mol #Internal calculation + -analytic 8.9532258E+2 1.4279332E-1 -4.7685642E+4 -3.2795077E+2 2.6044691E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Co+2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 1.893 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000H2PO4- = CoHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.150 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000Co+2 + 1.000H2O = CoO + 2.000H+ + -llnl_gamma 3.4 + log_k -18.600 + delta_h 105.706 #kJ/mol #Internal calculation + -analytic 2.9103455E+2 4.7420593E-2 -2.0159159E+4 -1.0691499E+2 7.4631811E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 2.000H2O = CoO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -46.419 + delta_h 214.484 #kJ/mol #Internal calculation + -analytic -1.0085439E+3 -1.6628697E-1 4.3266386E+4 3.6508701E+2 -3.2710279E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000H2O = CoOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.230 + delta_h 45.961 #kJ/mol #Internal calculation + -analytic 1.9896607E+2 3.0381269E-2 -1.3890784E+4 -7.2250041E+1 7.2128149E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 06bla/pia; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 + #References = LogK/DGf: 51den/mon; + #References = LogK/DGf: 51den/mon; V°: Default value; + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 2.090 #kJ/mol #97smi/mar + -analytic 1.7249114E+3 2.7120654E-1 -9.4889872E+4 -6.2585255E+2 5.6377899E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(H2PO4)- + 3.000H+ + -llnl_gamma 3.6 + log_k -4.387 + delta_h 49.800 #kJ/mol #98zie/jon + -analytic 1.2583773E+3 1.8792529E-1 -6.9148474E+4 -4.5565683E+2 3.6111764E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(HPO4)-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -13.271 + delta_h 59.600 #kJ/mol #98zie/jon + -analytic 1.3662182E+3 2.0474959E-1 -7.6017113E+4 -4.9721646E+2 3.9786411E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(PO4)-3 + 5.000H+ + -llnl_gamma 6.7 + log_k -24.578 + delta_h 116.120 #kJ/mol #98zie/jon + -analytic 1.4798205E+3 2.2157389E-1 -8.5326103E+4 -5.387761E+2 4.3461058E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 2.000H2PO4- + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + 5.000H+ + -llnl_gamma 9.6 + log_k -22.907 + delta_h 53.950 #kJ/mol #98zie/jon + -analytic 2.2228579E+3 3.3232464E-1 -1.2270758E+5 -8.1133415E+2 6.6055685E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol #76del/hep + -analytic 1.7772105E+3 2.8561797E-1 -9.7804819E+4 -6.4784365E+2 5.5992793E+6 + #References = LogK/DGf: 76del/hep; DHf/DHr: 76del/hep; S°: Internal calculation; V°: Default value; + +2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -5.000 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +2.000CrO4-2 + 2.000H+ = Cr2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 14.750 + delta_h -3.753 #kJ/mol #Internal calculation + -analytic 1.5883803E+3 2.5464846E-1 -8.7910255E+4 -5.72291E+2 5.4576283E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + 4.000H+ + -llnl_gamma 15.9 + log_k -10.750 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.657 + delta_h 22.708 #kJ/mol #76del/hep + -analytic 1.1396789E+3 1.8584154E-1 -6.2633494E+4 -4.147712E+2 3.613871E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 + delta_h -20.200 #kJ/mol #91all/bro + -analytic 9.6875417E+2 1.5500658E-1 -5.1412674E+4 -3.5220562E+2 3.0738836E+6 + #References = LogK/DGf: 91all/bro; DHf/DHr: 91all/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.1354945E+3 1.8607133E-1 -6.2020191E+4 -4.1321968E+2 3.5690917E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.7746396E+3 2.8873469E-1 -9.7135393E+4 -6.4634263E+2 5.6616761E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrH2PO4+2 + -llnl_gamma 5.7 + log_k 2.549 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.200 + #References = LogK/DGf: 71sil/mar; + #References = LogK/DGf: 71sil/mar; V°: Default value; + +1.000Cr+3 + 1.000H2O = CrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.840 + delta_h 98.557 #kJ/mol #Internal calculation + -analytic 2.4494763E+2 3.9996447E-2 -1.5606442E+4 -8.8371338E+1 3.82342E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = CrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -27.649 + delta_h 203.811 #kJ/mol #Internal calculation + -analytic -1.8395816E+2 -3.1185955E-2 1.3636037E+3 6.9029629E+1 -8.690201E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000CrO4-2 + 2.000H+ = CrO3Cl- + 1.000H2O + -llnl_gamma 3.6 + log_k 8.079 + delta_h 5.450 #kJ/mol #76del/hep + -analytic 2.1003121E+3 3.341181E-1 -1.159292E+5 -7.6039863E+2 6.9812054E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cr+2 + 1.000H2O = CrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.300 + delta_h 30.312 #kJ/mol #Internal calculation + -analytic 3.0621401E+2 4.9226503E-2 -1.7852153E+4 -1.1180383E+2 9.1890237E+5 + #References = LogK/DGf: 83mic/deb; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97sho/sas; + +1.000Cr+3 + 1.000H2O = CrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -3.570 + delta_h 38.068 #kJ/mol #Internal calculation + -analytic 2.1069818E+2 3.2843472E-2 -1.3954747E+4 -7.5133861E+1 7.6965246E+5 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Br- + 1.000Cs+ = CsBr + -llnl_gamma 3.4 + log_k 0.022 + delta_h 7.047 #kJ/mol #97sve/sho + -analytic 6.4329525E+2 9.9917411E-2 -3.507016E+4 -2.335035E+2 1.9868963E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cs+ = CsCl + -llnl_gamma 3.4 + log_k -0.126 + delta_h 9.828 #kJ/mol #97sve/sho + -analytic 5.3671436E+2 8.4469039E-2 -2.9379963E+4 -1.9485098E+2 1.658936E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 0.982 + delta_h -1.802 #kJ/mol #97sve/sho + -analytic 5.4186632E+2 8.5368332E-2 -2.9035527E+4 -1.9709445E+2 1.6664255E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000H2O = CsOH + 1.000H+ + -llnl_gamma 3.4 + log_k -15.677 + delta_h 73.808 #kJ/mol #97asho/sas + -analytic 9.6099966E+0 -3.4983387E-3 -3.1138419E+3 -4.4683971E+0 -2.4387331E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 2.000HS- = Cu(HS)2- + -llnl_gamma 3.6 + log_k 16.880 + delta_h -86.990 #kJ/mol #01aki/zot + -analytic 1.0004635E+3 1.5698231E-1 -4.9907153E+4 -3.6323305E+2 3.1822214E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 4.000NH3 = Cu(NH3)4+2 + -llnl_gamma 5.7 + log_k 12.350 + delta_h -89.045 #kJ/mol #Internal calculation + -analytic 6.5057582E+2 7.6875372E-2 -3.4924197E+4 -2.3104929E+2 2.4629287E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 2.000H2O = Cu(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -16.180 + delta_h -1.706 #kJ/mol #Internal calculation + -analytic -5.2739912E+2 -8.9213906E-2 2.9970322E+4 1.8602249E+2 -2.0448568E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cu+2 + 1.000H2O = Cu2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -6.400 + delta_h 24.661 #kJ/mol #Internal calculation + -analytic 6.2008255E+2 1.0193118E-1 -3.4301375E+4 -2.2751373E+2 1.8794074E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+2 + 2.000H2O = Cu2(OH)2+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -10.429 + delta_h 73.916 #kJ/mol #Internal calculation + -analytic 6.1241256E+2 9.8814466E-2 -3.6135166E+4 -2.2289771E+2 1.8170106E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+ + 3.000HS- = Cu2S(HS)2-2 + 1.000H+ + -llnl_gamma 4.7 + log_k 29.300 + delta_h -227.531 #kJ/mol #Internal calculation + -analytic 2.310401E+3 3.4433543E-1 -1.1328672E+5 -8.414917E+2 6.9707811E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +3.000Cu+2 + 4.000H2O = Cu3(OH)4+2 + 4.000H+ + -llnl_gamma 5.7 + log_k -21.099 + delta_h 109.826 #kJ/mol #Internal calculation + -analytic 8.7687302E+2 1.4510498E-1 -5.2347836E+4 -3.2153519E+2 2.6631191E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -9.325 + delta_h 76.057 #kJ/mol #Internal calculation + -analytic 2.626085E+2 3.5517046E-2 -1.417144E+4 -9.5620344E+1 1.435021E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Cu+2 = CuCl+ + -llnl_gamma 4.1 + log_k 0.830 + delta_h 6.359 #kJ/mol #Internal calculation + -analytic 8.3390902E+2 1.3508055E-1 -4.6805032E+4 -3.0258003E+2 2.8753569E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cu+ = CuCl + -llnl_gamma 3.4 + log_k 3.601 + delta_h -11.542 #kJ/mol #Internal calculation + -analytic 6.9682073E+2 1.1145574E-1 -3.6152888E+4 -2.5390327E+2 2.0511204E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cl- + 1.000Cu+2 = CuCl2 + -llnl_gamma 3.4 + log_k 0.600 + delta_h 13.649 #kJ/mol #Internal calculation + -analytic 1.6510622E+3 2.675649E-1 -9.2495586E+4 -5.9955883E+2 5.6504478E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Cu+ = CuCl2- + -llnl_gamma 3.6 + log_k 4.813 + delta_h -1.390 #kJ/mol #Internal calculation + -analytic 9.3079811E+2 1.4943939E-1 -4.9495975E+4 -3.3804672E+2 2.8396618E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +3.000Cl- + 1.000Cu+2 = CuCl3- + -llnl_gamma 3.6 + log_k -1.280 + delta_h 21.876 #kJ/mol #Internal calculation + -analytic 1.6530328E+3 2.6875545E-1 -9.5508234E+4 -5.9905145E+2 6.0632175E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Cu+ = CuCl3-2 + -llnl_gamma 4.7 + log_k 4.593 + delta_h -24.914 #kJ/mol #Internal calculation + -analytic 8.193345E+2 1.3272273E-1 -4.271742E+4 -2.9893153E+2 2.5466434E+6 + #References = LogK/DGf: 05liu/mcp; DHf/DHr: Internal calculation; S°: 05liu/mcp; Cp: 05liu/mcp; V°: 05liu/mcp; + +4.000Cl- + 1.000Cu+2 = CuCl4-2 + -llnl_gamma 4.7 + log_k -3.980 + delta_h 27.657 #kJ/mol #Internal calculation + -analytic 1.6468256E+3 2.6794928E-1 -9.7853149E+4 -5.9597272E+2 6.418291E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cu+2 = CuCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.560 + delta_h 14.258 #kJ/mol #Internal calculation + -analytic 9.9493966E+2 1.4805279E-1 -5.3947417E+4 -3.6148134E+2 2.9122316E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000F- = CuF+ + -llnl_gamma 4.1 + log_k 1.580 + delta_h 12.707 #kJ/mol #Internal calculation + -analytic 9.0349519E+2 1.4391597E-1 -5.1152437E+4 -3.2670884E+2 3.125681E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Cu+2 = CuH2AsO3+ + -llnl_gamma 4.1 + log_k 7.054 + delta_h -46.255 #kJ/mol #Internal calculation + -analytic 6.4048484E+2 9.7287169E-2 -3.1510933E+4 -2.3336394E+2 1.8396872E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Cu+2 = CuH2AsO4+ + -llnl_gamma 4.1 + log_k 1.760 + delta_h -10.919 #kJ/mol #Internal calculation + -analytic 8.3708708E+2 1.3054439E-1 -4.626741E+4 -3.035613E+2 2.8512836E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cu+ + 1.000H2PO4- = CuH2PO4 + -llnl_gamma 3.4 + log_k 0.870 + delta_h 0.072 #kJ/mol #Internal calculation + -analytic 7.5823613E+2 1.1422404E-1 -4.0572783E+4 -2.7506678E+2 2.2485201E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuH2PO4+ + -llnl_gamma 4.1 + log_k 1.140 + delta_h -5.145 #kJ/mol #Internal calculation + -analytic 8.9465654E+2 1.4956712E-1 -4.8399116E+4 -3.2681664E+2 2.925297E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.241 + delta_h 4.151 #kJ/mol #Internal calculation + -analytic 9.0174788E+2 1.4276357E-1 -4.7805321E+4 -3.3001158E+2 2.611553E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Cu+2 = CuHCO3+ + -llnl_gamma 4.1 + log_k 1.840 + delta_h 8.599 #kJ/mol #Internal calculation + -analytic 8.9894429E+2 1.4805279E-1 -4.9182229E+4 -3.2696321E+2 2.9122316E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.960 + delta_h 18.002 #kJ/mol #Internal calculation + -analytic 9.8806849E+2 1.4956712E-1 -5.381304E+4 -3.5929014E+2 2.925297E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 1.000HS- = CuHS + -llnl_gamma 3.4 + log_k 13.020 + delta_h -49.569 #kJ/mol #Internal calculation + -analytic 7.2536108E+2 1.135208E-1 -3.5911506E+4 -2.6274007E+2 2.1684359E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000NO2- = CuNO2+ + -llnl_gamma 4.1 + log_k 1.960 + delta_h -5.953 #kJ/mol #Internal calculation + -analytic 9.1084505E+2 1.4749544E-1 -4.978972E+4 -3.3134568E+2 3.0248667E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000NO3- = CuNO3+ + -llnl_gamma 4.1 + log_k 0.500 + delta_h -7.587 #kJ/mol #Internal calculation + -analytic 8.7788093E+2 1.4270004E-1 -4.7837024E+4 -3.2011378E+2 2.8996936E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2O = CuO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.200 + delta_h 85.086 #kJ/mol #Internal calculation + -analytic -1.0822011E+2 -1.6681077E-2 2.3160756E+3 3.8279517E+1 -4.8841945E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = CuO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -39.739 + delta_h 178.318 #kJ/mol #Internal calculation + -analytic -1.0320473E+3 -1.7100293E-1 4.7751868E+4 3.7311655E+2 -3.5664622E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 1.000H2O = CuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.950 + delta_h 50.497 #kJ/mol #Internal calculation + -analytic 1.890945E+2 2.762379E-2 -1.290599E+4 -6.8113573E+1 5.8218861E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 1.000H2O = CuOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.554 + delta_h 100.371 #kJ/mol #Internal calculation + -analytic -4.3706894E+2 -4.1362485E-2 2.5878517E+4 1.521298E+2 -2.2565364E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000SO4-2 = CuSO4 + -llnl_gamma 3.4 + log_k 2.350 + delta_h 7.300 #kJ/mol #07pow/bro + -analytic 1.7631569E+3 2.7073846E-1 -9.6741831E+4 -6.3864188E+2 5.6201861E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: 07pow/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Dy+3 = DyCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.769 #kJ/mol #95haa/sho + -analytic 8.3240863E+2 1.3607136E-1 -4.7252816E+4 -3.0188406E+2 2.9111383E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Dy+3 = DyCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.245 #kJ/mol #95haa/sho + -analytic 1.6092146E+3 2.6228645E-1 -8.9640045E+4 -5.8502399E+2 5.4069524E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Dy+3 = DyCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 8.709 #kJ/mol #95haa/sho + -analytic 2.3531665E+3 3.8293705E-1 -1.28118E+5 -8.5790828E+2 7.5363305E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Dy+3 = DyCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -14.298 #kJ/mol #95haa/sho + -analytic 2.2301636E+3 3.6217067E-1 -1.1943079E+5 -8.1506895E+2 6.9711743E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.316 + delta_h -7.263 #kJ/mol #95haa/sho + -analytic 7.315151E+2 1.1890048E-1 -3.6613193E+4 -2.6980725E+2 1.8792604E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000F- = DyF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 23.183 #kJ/mol #95haa/sho + -analytic 9.253823E+2 1.4948314E-1 -5.2430694E+4 -3.3346924E+2 3.1781466E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000F- = DyF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.519 #kJ/mol #95haa/sho + -analytic 1.773682E+3 2.8506199E-1 -9.8272824E+4 -6.4162663E+2 5.9406888E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 3.000F- = DyF3 + -llnl_gamma 3.4 + log_k 10.880 + delta_h -12.087 #kJ/mol #95haa/sho + -analytic 2.6024618E+3 4.1812809E-1 -1.4078719E+5 -9.4496254E+2 8.3741153E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 4.000F- = DyF4- + -llnl_gamma 3.6 + log_k 13.016 + delta_h -57.465 #kJ/mol #95haa/sho + -analytic 2.6223389E+3 4.1563419E-1 -1.3980552E+5 -9.5322278E+2 8.3874076E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2PO4- = DyH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.629 #kJ/mol #95haa/sho + -analytic 8.6571672E+2 1.3816819E-1 -4.9784834E+4 -3.1346699E+2 3.2610041E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.024 #kJ/mol #95haa/sho + -analytic 8.7431968E+2 1.4002734E-1 -5.0541692E+4 -3.1574421E+2 3.2404302E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000NO3- = DyNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -30.398 #kJ/mol #95haa/sho + -analytic 7.961357E+2 1.263429E-1 -4.5043095E+4 -2.8965159E+2 3.0344556E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.110 + delta_h 145.698 #kJ/mol #95haa/sho + -analytic 1.990996E+2 3.2285768E-2 -1.4110305E+4 -7.1780024E+1 9.423573E+3 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.465 + delta_h 253.849 #kJ/mol #95haa/sho + -analytic -2.0472586E+2 -3.6571131E-2 3.1717495E+3 7.5993831E+1 -1.4681273E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.816 + delta_h 217.576 #kJ/mol #95haa/sho + -analytic 2.1912774E+2 3.193467E-2 -1.5630066E+4 -7.9103389E+1 -4.7159677E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.827 + delta_h 79.083 #kJ/mol #95haa/sho + -analytic 1.4657461E+2 2.2386785E-2 -1.0793605E+4 -5.1784898E+1 2.9018627E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000SO4-2 = DySO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.765 #kJ/mol #95haa/sho + -analytic 1.6458401E+3 2.6071144E-1 -8.9289118E+4 -5.9710996E+2 5.0792162E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Er+3 = ErCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 12.603 #kJ/mol #95haa/sho + -analytic 8.267709E+2 1.350414E-1 -4.6756514E+4 -2.9993776E+2 2.8700268E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Er+3 = ErCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.374 #kJ/mol #95haa/sho + -analytic 1.5960661E+3 2.5983599E-1 -8.8471132E+4 -5.8051943E+2 5.3013751E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Er+3 = ErCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.091 #kJ/mol #95haa/sho + -analytic 2.3306282E+3 3.7922221E-1 -1.2590841E+5 -8.5040908E+2 7.3299763E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Er+3 = ErCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.785 #kJ/mol #95haa/sho + -analytic 2.1932292E+3 3.5535589E-1 -1.1597009E+5 -8.0257699E+2 6.6554688E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.169 + delta_h -8.973 #kJ/mol #95haa/sho + -analytic 7.3934807E+2 1.1995521E-1 -3.6987528E+4 -2.726604E+2 1.9072278E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000F- = ErF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 24.137 #kJ/mol #95haa/sho + -analytic 9.2009403E+2 1.4857257E-1 -5.2017702E+4 -3.3155175E+2 3.1339814E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000F- = ErF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 13.054 #kJ/mol #95haa/sho + -analytic 1.7618247E+3 2.8294166E-1 -9.722175E+4 -6.3745052E+2 5.8319926E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 3.000F- = ErF3 + -llnl_gamma 3.4 + log_k 11.027 + delta_h -12.424 #kJ/mol #95haa/sho + -analytic 2.5806444E+3 4.1441324E-1 -1.387489E+5 -9.3746326E+2 8.1677607E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 4.000F- = ErF4- + -llnl_gamma 3.6 + log_k 13.236 + delta_h -60.342 #kJ/mol #95haa/sho + -analytic 2.6019423E+3 4.1141777E-1 -1.3733559E+5 -9.4648997E+2 8.1144668E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2PO4- = ErH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.6051563E+2 1.3715349E-1 -4.9285966E+4 -3.1171948E+2 3.2236335E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6600283E+2 1.3856784E-1 -4.9872894E+4 -3.1286712E+2 3.1926917E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000NO3- = ErNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -33.891 #kJ/mol #95haa/sho + -analytic 7.927088E+2 1.2553525E-1 -4.4610599E+4 -2.8862663E+2 3.00609E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.963 + delta_h 143.738 #kJ/mol #95haa/sho + -analytic 2.0538278E+2 3.3284769E-2 -1.4754882E+4 -7.3889134E+1 9.3547614E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.586 + delta_h 246.957 #kJ/mol #95haa/sho + -analytic -2.033288E+2 -3.6358022E-2 2.7450948E+3 7.5806351E+1 -1.3513288E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.303 + delta_h 213.151 #kJ/mol #95haa/sho + -analytic 2.4297393E+2 3.5998582E-2 -1.7298243E+4 -8.7553844E+1 -2.9732541E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.753 + delta_h 77.916 #kJ/mol #95haa/sho + -analytic 1.544774E+2 2.3623307E-2 -1.1540759E+4 -5.4472633E+1 3.7538483E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000SO4-2 = ErSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.059 #kJ/mol #95haa/sho + -analytic 1.6363931E+3 2.5910345E-1 -8.8832836E+4 -5.93635E+2 5.0547017E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+2 = EuCl+ + -llnl_gamma 4.1 + log_k 0.321 + delta_h 8.611 #kJ/mol #95haa/sho + -analytic 8.7689506E+2 1.4309279E-1 -5.0463342E+4 -3.1772131E+2 3.2178048E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+3 = EuCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 13.850 #kJ/mol #95haa/sho + -analytic 8.2381886E+2 1.3443405E-1 -4.6518752E+4 -2.988471E+2 2.8377488E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+3 = EuCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 18.617 #kJ/mol #95haa/sho + -analytic 1.586592E+3 2.5819501E-1 -8.7693006E+4 -5.7710489E+2 5.2039826E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+2 = EuCl2 + -llnl_gamma 3.4 + log_k 1.229 + delta_h 5.891 #kJ/mol #95haa/sho + -analytic 1.6456404E+3 2.6723431E-1 -9.4212135E+4 -5.964462E+2 6.0241784E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+3 = EuCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 11.329 #kJ/mol #95haa/sho + -analytic 2.3076362E+3 3.7460743E-1 -1.2432308E+5 -8.418823E+2 7.1478968E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+2 = EuCl3- + -llnl_gamma 3.6 + log_k 1.989 + delta_h -3.227 #kJ/mol #95haa/sho + -analytic 1.8618152E+3 3.0434568E-1 -1.0854038E+5 -6.7402308E+2 7.227567E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+3 = EuCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -9.682 #kJ/mol #95haa/sho + -analytic 2.162032E+3 3.5015272E-1 -1.1348488E+5 -7.9130521E+2 6.3462771E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+2 = EuCl4-2 + -llnl_gamma 4.7 + log_k 2.824 + delta_h -19.999 #kJ/mol #95haa/sho + -analytic 1.9170037E+3 3.1639376E-1 -1.1392737E+5 -6.9342549E+2 7.9504144E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.221 #kJ/mol #95haa/sho + -analytic 7.2456447E+2 1.1771851E-1 -3.6310253E+4 -2.6721069E+2 1.8604703E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 1.000F- = EuF+ + -llnl_gamma 4.1 + log_k -1.382 + delta_h 17.118 #kJ/mol #95haa/sho + -analytic 9.0224796E+2 1.4533379E-1 -5.2675251E+4 -3.2649336E+2 3.3422815E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.482 + delta_h 23.440 #kJ/mol #95haa/sho + -analytic 9.1672326E+2 1.4780566E-1 -5.1731083E+4 -3.3048155E+2 3.1070255E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 7.791 + delta_h 14.031 #kJ/mol #95haa/sho + -analytic 1.7496083E+3 2.8072232E-1 -9.629651E+4 -6.3330421E+2 5.7367563E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 2.000F- = EuF2 + -llnl_gamma 3.4 + log_k -2.031 + delta_h 17.703 #kJ/mol #95haa/sho + -analytic 1.8014988E+3 2.9000999E-1 -1.037089E+5 -6.5304941E+2 6.5579213E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.294 + delta_h -9.114 #kJ/mol #95haa/sho + -analytic 2.5564081E+3 4.0979859E-1 -1.3701081E+5 -9.2893697E+2 7.9856874E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 3.000F- = EuF3- + -llnl_gamma 3.6 + log_k -2.461 + delta_h 3.810 #kJ/mol #95haa/sho + -analytic 1.8653716E+3 3.0178505E-1 -1.1030874E+5 -6.752568E+2 7.3823052E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 4.000F- = EuF4- + -llnl_gamma 3.6 + log_k 12.283 + delta_h -52.158 #kJ/mol #95haa/sho + -analytic 2.5367132E+3 4.0101848E-1 -1.3298987E+5 -9.2332008E+2 7.7116648E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 4.000F- = EuF4-2 + -llnl_gamma 4.7 + log_k -2.743 + delta_h -37.366 #kJ/mol #95haa/sho + -analytic 2.0277941E+3 3.2467814E-1 -1.223425E+5 -7.3336069E+2 8.6805859E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2PO4- = EuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -6.925 #kJ/mol #95haa/sho + -analytic 8.5703935E+2 1.365667E-1 -4.9058683E+4 -3.1037824E+2 3.1854205E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuHCO3+2 + -llnl_gamma 5.7 + log_k 1.642 + delta_h 8.441 #kJ/mol #95haa/sho + -analytic 8.6819194E+2 1.3879695E-1 -4.9995921E+4 -3.135832E+2 3.173181E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000NO3- = EuNO3+2 + -llnl_gamma 5.7 + log_k 0.874 + delta_h -32.212 #kJ/mol #95haa/sho + -analytic 7.8647336E+2 1.2464865E-1 -4.410107E+4 -2.8615291E+2 2.9530008E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.329 + delta_h 148.075 #kJ/mol #95haa/sho + -analytic 2.0540483E+2 3.3157682E-2 -1.4653418E+4 -7.393347E+1 4.1876472E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.491 + delta_h 261.329 #kJ/mol #95haa/sho + -analytic -2.0723013E+2 -3.70037E-2 3.064962E+3 7.6925014E+1 -1.4982582E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.402 + delta_h 222.296 #kJ/mol #95haa/sho + -analytic 3.2667111E+2 4.9590314E-2 -2.1368229E+4 -1.1847893E+2 -1.796434E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.900 + delta_h 80.374 #kJ/mol #95haa/sho + -analytic 1.5033655E+2 2.2846479E-2 -1.1163238E+4 -5.3013995E+1 3.1763476E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000SO4-2 = EuSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 20.264 #kJ/mol #95haa/sho + -analytic 1.6444111E+3 2.6038061E-1 -8.9254622E+4 -5.965293E+2 5.0770112E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000HCO3- + 1.000Fe+2 = Fe(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.690 + delta_h -10.381 #kJ/mol #Internal calculation + -analytic 1.6792284E+3 2.4369047E-1 -8.9983963E+4 -6.1370659E+2 4.8722416E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000HCO3- + 1.000Fe+3 = Fe(CO3)3-3 + 3.000H+ + -llnl_gamma 6.7 + log_k -6.990 + delta_h 99.714 #kJ/mol #Internal calculation + -analytic 2.5008215E+3 3.6873638E-1 -1.3830388E+5 -9.035391E+2 7.2778669E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 + delta_h -36.849 #kJ/mol #Internal calculation + -analytic 1.6097838E+3 2.5928191E-1 -8.6158019E+4 -5.8625995E+2 5.2446031E+6 + #References = LogK/DGf: 99dav/phi; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.599 + delta_h 144.981 #kJ/mol #Internal calculation + -analytic -4.4734751E+2 -4.7980357E-2 2.2242675E+4 1.5702037E+2 -2.0520918E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -2.919 + delta_h 56.480 #kJ/mol #76bae/mes + -analytic 9.4112378E+2 1.4793483E-1 -5.080159E+4 -3.4182891E+2 2.4954882E+6 + #References = LogK/DGf: 07ste; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Fe+3 = FeAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -4.427 + delta_h 42.544 #kJ/mol #Internal calculation + -analytic 7.6692268E+2 1.286338E-1 -3.6919314E+4 -2.8354545E+2 1.3992939E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.980 + delta_h 85.100 #kJ/mol #Internal calculation + -analytic 2.4918312E+2 3.4100103E-2 -1.3982901E+4 -9.0834786E+1 1.1856227E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Fe+2 = FeCl+ + -llnl_gamma 4.1 + log_k -0.160 + delta_h 21.550 #kJ/mol #17bbla + -analytic 8.1211677E+2 1.3182173E-1 -4.6121049E+4 -2.9424044E+2 2.7725958E+6 + #References = LogK/DGf: 04chi; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Fe+3 = FeCl+2 + -llnl_gamma 5.7 + log_k 1.520 + delta_h 22.480 #kJ/mol #17bbla + -analytic 8.1446136E+2 1.3244719E-1 -4.5719767E+4 -2.9481007E+2 2.7025962E+6 + #References = LogK/DGf: 00tag/dia; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Fe+3 = FeCl2+ + -llnl_gamma 4.1 + log_k 0.700 + delta_h 22.180 #kJ/mol #17bbla + -analytic 1.8008994E+3 2.8747657E-1 -9.8237163E+4 -6.5463736E+2 5.6390473E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Fe+2 = FeCl2 + -llnl_gamma 3.4 + log_k -1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6056093E+3 2.6112556E-1 -8.8964995E+4 -5.8478902E+2 5.352141E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Fe+2 = FeCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.140 + delta_h 14.400 #kJ/mol #17bbla + -analytic 9.6797705E+2 1.4816163E-1 -5.2932711E+4 -3.5269684E+2 2.9309121E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Fe+3 + 1.000H2O = FeCO3OH + 2.000H+ + -llnl_gamma 3.4 + log_k -9.970 + delta_h 117.425 #kJ/mol #Internal calculation + -analytic 1.2362718E+3 1.7456198E-1 -7.0518618E+4 -4.4424638E+2 3.3328111E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000CrO4-2 + 1.000Fe+3 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 + delta_h 19.100 #kJ/mol #96bbar/pal + -analytic 1.8410071E+3 2.9366358E-1 -1.0087752E+5 -6.6638727E+2 5.9126379E+6 + #References = LogK/DGf: 96bbar/pal; DHf/DHr: 96bbar/pal; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Fe+2 = FeF+ + -llnl_gamma 4.1 + log_k 1.430 + delta_h 0.150 #kJ/mol #Internal calculation + -analytic 8.7588021E+2 1.4031975E-1 -4.8713414E+4 -3.1783355E+2 2.983037E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Fe+3 = FeF+2 + -llnl_gamma 5.7 + log_k 6.000 + delta_h 20.833 #kJ/mol #Internal calculation + -analytic 9.0322119E+2 1.4595368E-1 -5.0109776E+4 -3.2568688E+2 2.9532789E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Fe+3 = FeH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.485 + delta_h -47.156 #kJ/mol #Internal calculation + -analytic 6.8616294E+2 1.0108806E-1 -3.5091161E+4 -2.4860989E+2 2.1377436E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeH2AsO4+ + -llnl_gamma 4.1 + log_k 2.966 + delta_h -20.323 #kJ/mol #Internal calculation + -analytic 8.1737644E+2 1.2787919E-1 -4.4686367E+4 -2.9663802E+2 2.7870083E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeH2AsO4+2 + -llnl_gamma 5.7 + log_k 4.433 + delta_h -26.990 #kJ/mol #Internal calculation + -analytic 8.8043405E+2 1.3378978E-1 -4.8973376E+4 -3.1805421E+2 3.1443056E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Fe+2 + 1.000H2PO4- = FeH2PO4+ + -llnl_gamma 4.1 + log_k 2.693 + #References = LogK/DGf: 72bnri, 76smi/mar; + #References = LogK/DGf: 72bnri, 76smi/mar; V°: Default value; + +1.000Fe+3 + 1.000H2PO4- = FeH2PO4+2 + -llnl_gamma 5.7 + log_k 5.423 + #References = LogK/DGf: 72cnri; + #References = LogK/DGf: 72cnri; V°: Default value; + +1.000H2AsO4- + 1.000Fe+2 = FeHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.435 + delta_h 3.862 #kJ/mol #Internal calculation + -analytic 8.922345E+2 1.4212095E-1 -4.7342096E+4 -3.2674036E+2 2.5993348E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.142 + delta_h -13.135 #kJ/mol #Internal calculation + -analytic 7.6208755E+2 1.2019393E-1 -3.7827178E+4 -2.7879052E+2 1.9504073E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Fe+3 + 1.000H2PO4- = FeHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.674 + delta_h -29.668 #kJ/mol #Internal calculation + -analytic 1.1187466E+3 1.7919302E-1 -5.8323604E+4 -4.0866759E+2 3.4082733E+6 + #References = LogK/DGf: 65lah; DHf/DHr: Internal calculation; S°: 65lah; V°: Default value; + +1.000Fe+2 + 1.000H2PO4- = FeHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.608 + #References = LogK/DGf: 72bnri; + #References = LogK/DGf: 72bnri; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 + 1.000H+ = FeHSO4+ + -llnl_gamma 4.1 + log_k 1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6672948E+3 2.7084729E-1 -9.2726074E+4 -6.0568868E+2 5.6388667E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 + 1.000H+ = FeHSO4+2 + -llnl_gamma 5.7 + log_k 2.480 + delta_h 75.275 #kJ/mol #Internal calculation + -analytic 1.9214938E+3 3.0036436E-1 -1.0795639E+5 -6.9314293E+2 6.1031625E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 1.000H2O = FeO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.600 + delta_h 119.662 #kJ/mol #76bae/mes + -analytic 2.757701E+2 4.4685331E-2 -1.9853544E+4 -1.0126803E+2 6.6470377E+5 + #References = LogK/DGf: 04chi; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.482 + delta_h 79.606 #kJ/mol #97asho/sas + -analytic 2.2228976E+2 3.6463475E-2 -1.2122623E+4 -8.0531597E+1 1.1438653E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.500 + delta_h 55.228 #kJ/mol #76bae/mes + -analytic 1.7937208E+2 2.6856943E-2 -1.2823594E+4 -6.4847214E+1 5.8594887E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.190 + delta_h 35.903 #kJ/mol #Internal calculation + -analytic 1.6031592E+2 2.5129678E-2 -9.500017E+3 -5.7463507E+1 3.6045404E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2PO4- = FePO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.626 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 = FeSO4+ + -llnl_gamma 4.1 + log_k 4.250 + delta_h 26.000 #kJ/mol #17bbla + -analytic 1.9864742E+3 3.0036436E-1 -1.0858073E+5 -7.1784203E+2 6.1031625E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 = FeSO4 + -llnl_gamma 3.4 + log_k 2.440 + delta_h 8.400 #kJ/mol #17bbla + -analytic 1.7511722E+3 2.7084729E-1 -9.6362144E+4 -6.343748E+2 5.6388667E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Ga+3 + 2.000H2O = Ga(OH)2+ + 2.000H+ + -llnl_gamma 4.5 + log_k -7.268 + delta_h 74.711 #kJ/mol #Internal calculation + -analytic -9.7674606E+2 -1.7926158E-1 4.552318E+4 3.6401659E+2 -2.7108582E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 3.000H2O = Ga(OH)3 + 3.000H+ + -llnl_gamma 3.0 + log_k -11.920 + delta_h 104.965 #kJ/mol #Internal calculation + -analytic -9.8690073E+2 -1.8511743E-1 4.4260148E+4 3.6880384E+2 -2.7430059E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 4.000H2O = Ga(OH)4- + 4.000H+ + -llnl_gamma 4.5 + log_k -15.628 + delta_h 106.332 #kJ/mol #99dia/sch + -analytic -1.8266759E+3 -3.0879955E-1 9.1339288E+4 6.7065764E+2 -5.5767401E+6 + #References = LogK/DGf: 99dia/sch; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +1.000Ga+3 + 1.000H2O = GaOH+2 + 1.000H+ + -llnl_gamma 4.5 + log_k -2.835 + delta_h 93.041 #kJ/mol #Internal calculation + -analytic 1.8100825E+2 1.3489432E-2 -1.6127449E+4 -5.7474004E+1 7.5047489E+5 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Cl- + 1.000Gd+3 = GdCl+2 + -llnl_gamma 5.7 + log_k -0.053 + delta_h 17.566 #kJ/mol #95haa/sho + -analytic 8.2950543E+2 1.3564605E-1 -4.697037E+4 -3.008982E+2 2.8526503E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Gd+3 = GdCl2+ + -llnl_gamma 4.1 + log_k -0.392 + delta_h 23.706 #kJ/mol #95haa/sho + -analytic 1.5973242E+3 2.6028079E-1 -8.85279E+4 -5.8089252E+2 5.2434454E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Gd+3 = GdCl3 + -llnl_gamma 3.4 + log_k -0.804 + delta_h 18.662 #kJ/mol #95haa/sho + -analytic 2.3149591E+3 3.7577743E-1 -1.252585E+5 -8.4411579E+2 7.202813E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Gd+3 = GdCl4- + -llnl_gamma 3.6 + log_k -1.216 + delta_h 1.144 #kJ/mol #95haa/sho + -analytic 2.1881619E+3 3.548776E-1 -1.1556892E+5 -8.0028772E+2 6.4621406E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.837 + delta_h -2.086 #kJ/mol #95haa/sho + -analytic 7.1908844E+2 1.1724372E-1 -3.6132332E+4 -2.6524021E+2 1.8335566E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Gd+3 = GdF+2 + -llnl_gamma 5.7 + log_k 4.254 + delta_h 23.825 #kJ/mol #95haa/sho + -analytic 9.2101056E+2 1.4871324E-1 -5.1990387E+4 -3.3213595E+2 3.1228141E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Gd+3 = GdF2+ + -llnl_gamma 4.1 + log_k 7.636 + delta_h 13.872 #kJ/mol #95haa/sho + -analytic 1.7545637E+3 2.8176509E-1 -9.6640709E+4 -6.351671E+2 5.7672646E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Gd+3 = GdF3 + -llnl_gamma 3.4 + log_k 10.212 + delta_h -8.818 #kJ/mol #95haa/sho + -analytic 2.5627899E+3 4.1096846E-1 -1.3757853E+5 -9.3116996E+2 8.0405975E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Gd+3 = GdF4- + -llnl_gamma 3.6 + log_k 12.275 + delta_h -49.536 #kJ/mol #95haa/sho + -analytic 2.533651E+3 4.0125059E-1 -1.3317191E+5 -9.22027E+2 7.746864E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2PO4- = GdH2PO4+2 + -llnl_gamma 5.7 + log_k 0.662 + delta_h -1.961 #kJ/mol #95haa/sho + -analytic 8.6271852E+2 1.3781235E-1 -4.9548692E+4 -3.1236771E+2 3.1979764E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdHCO3+2 + -llnl_gamma 5.7 + log_k 1.341 + delta_h 12.861 #kJ/mol #95haa/sho + -analytic 8.7799849E+2 1.4065642E-1 -5.068545E+4 -3.1707409E+2 3.1988302E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000NO3- = GdNO3+2 + -llnl_gamma 5.7 + log_k 0.060 + delta_h -22.742 #kJ/mol #95haa/sho + -analytic 7.9153491E+2 1.2589502E-1 -4.4742719E+4 -2.8783539E+2 2.959031E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.704 + delta_h 152.790 #kJ/mol #95haa/sho + -analytic 2.0571741E+2 3.3390773E-2 -1.4454678E+4 -7.4196819E+1 -2.6705238E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.793 + delta_h 266.622 #kJ/mol #95haa/sho + -analytic -2.3182252E+2 -4.0290979E-2 5.0145592E+3 8.5454736E+1 -1.7092838E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.630 + delta_h 226.672 #kJ/mol #95haa/sho + -analytic 1.8449651E+2 2.593141E-2 -1.3404324E+4 -6.6630496E+1 -7.1354051E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.274 + delta_h 84.714 #kJ/mol #95haa/sho + -analytic 1.4769897E+2 2.2670571E-2 -1.0811226E+4 -5.2221149E+1 2.4412255E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000SO4-2 = GdSO4+ + -llnl_gamma 4.1 + log_k 3.348 + delta_h 22.358 #kJ/mol #95haa/sho + -analytic 1.6475836E+3 2.6116032E-1 -8.9472694E+4 -5.977727E+2 5.079554E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ge(OH)4 = GeO(OH)3- + 1.000H+ + -llnl_gamma 4.5 + log_k -9.309 + delta_h 27.364 #kJ/mol #98pok/sch + -analytic -2.3900693E+2 -5.2430713E-2 9.7373534E+3 8.8864806E+1 -6.41759E+5 + #References = LogK/DGf: 98pok/sch; DHf/DHr: Internal calculation; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +3.000H2AsO3- + 6.000HS- + 8.000H+ = H2As3S6- + 9.000H2O + -llnl_gamma 3.6 + log_k 100.884 + delta_h -503.405 #kJ/mol #Internal calculation + -analytic 5.1888519E+3 8.3909978E-1 -2.5779944E+5 -1.8854132E+3 1.7054239E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CrO4-2 + 2.000H+ = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 + delta_h 39.595 #kJ/mol #Internal calculation + -analytic 1.3545765E+3 2.1151373E-1 -7.6293881E+4 -4.8721707E+2 4.4587595E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O + 0.666666666666667H+ = H2N2O2 + -llnl_gamma 3.4 + log_k -35.639 + delta_h 210.897 #kJ/mol #97asho/sas + -analytic 5.37306E+2 8.1090449E-2 -4.026654E+4 -1.9437679E+2 1.6805592E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = H2P2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.761 + delta_h 24.397 #kJ/mol #Internal calculation + -analytic 1.1707091E+2 1.9088425E-2 -9.8580261E+3 -4.0391015E+1 7.5435483E+5 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 2.000H+ = H2PO3F + 1.000H2O + -llnl_gamma 3.4 + log_k 3.725 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000HS- + 1.000H+ = H2S + -llnl_gamma 3.4 + log_k 6.989 + delta_h -22.300 #kJ/mol #89cox/wag + -analytic 7.4840577E+2 1.1981793E-1 -4.1347022E+4 -2.703232E+2 2.7054536E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000S2O3-2 + 2.000H+ = H2S2O3 + -llnl_gamma 3.4 + log_k 2.320 + delta_h 22.917 #kJ/mol #Internal calculation + -analytic 1.4978525E+3 2.381435E-1 -8.4048925E+4 -5.4206627E+2 5.0379569E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 2.000H+ = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 + delta_h 20.193 #kJ/mol #Internal calculation + -analytic 1.5238155E+3 2.4187869E-1 -8.5504151E+4 -5.5133604E+2 5.1465525E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 4.000H+ = H2Sb2S4 + 6.000H2O + -llnl_gamma 3.4 + log_k 58.081 + delta_h -307.718 #kJ/mol #Internal calculation + -analytic 2.6641369E+3 4.3670693E-1 -1.2861198E+5 -9.7061511E+2 8.6076208E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000SeO3-2 + 2.000H+ = H2SeO3 + -llnl_gamma 3.4 + log_k 9.859 + delta_h 1.856 #kJ/mol #97asho/sas + -analytic 1.5653292E+3 2.4888806E-1 -8.681006E+4 -5.6508583E+2 5.3117488E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = H2SiO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -23.270 + delta_h 75.000 #kJ/mol #92gre/fug + -analytic 1.8444997E+2 9.7943151E-3 -1.169742E+4 -6.9072336E+1 -4.3719491E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: 92gre/fug; S°: Internal calculation; V°: Default value; + +1.000SO3-2 + 2.000H+ = H2SO3 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.452 #kJ/mol #Internal calculation + -analytic 1.2947646E+3 2.1816377E-1 -7.3029819E+4 -4.6771779E+2 4.5780383E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000VO2+ + 2.000H2O = H2VO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -7.084 + delta_h 47.506 #kJ/mol #97asho/sas + -analytic -2.1038168E+2 -4.1213894E-2 6.4158857E+3 7.9915055E+1 -3.2698691E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000H2AsO3- + 6.000HS- + 9.000H+ = H3As3S6 + 9.000H2O + -llnl_gamma 3.4 + log_k 104.464 + delta_h -520.971 #kJ/mol #Internal calculation + -analytic 5.1998117E+3 8.4127029E-1 -2.5689763E+5 -1.8896477E+3 1.700323E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- + 1.000H+ = H3AsO4 + -llnl_gamma 3.4 + log_k 2.302 + delta_h 11.056 #kJ/mol #Internal calculation + -analytic 1.6315873E+2 4.0730166E-2 -7.3546434E+3 -6.1578557E+1 3.5904024E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +2.000H2PO4- + 1.000H+ = H3P2O7- + 1.000H2O + -llnl_gamma 3.6 + log_k 0.489 + delta_h 26.523 #kJ/mol #Internal calculation + -analytic 8.3061274E+2 1.3309825E-1 -4.8202369E+4 -2.996259E+2 2.9574473E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO2- + 1.000H+ = H3PO2 + -llnl_gamma 3.4 + log_k 1.969 + delta_h 4.727 #kJ/mol #97asho/sas + -analytic 6.8841428E+2 1.0842507E-1 -3.7571028E+4 -2.4947228E+2 2.1818556E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- + 1.000H+ = H3PO3 + -llnl_gamma 3.4 + log_k 1.777 + delta_h 4.700 #kJ/mol #97asho/sas + -analytic 7.1612589E+2 1.1249268E-1 -3.9032552E+4 -2.5960426E+2 2.2579962E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- + 1.000H+ = H3PO4 + -llnl_gamma 3.4 + log_k 2.140 + delta_h 8.480 #kJ/mol #92gre/fug + -analytic 7.1025826E+2 1.120357E-1 -3.9337244E+4 -2.5690319E+2 2.3206747E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 89bsho/hel; V°: 89bsho/hel; + +1.000VO2+ + 2.000H2O = H3VO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.265 + delta_h 35.811 #kJ/mol #97asho/sas + -analytic 3.0523392E+2 4.1966796E-2 -1.8681863E+4 -1.0878304E+2 9.6218428E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 2.000H+ = H4P2O7 + 1.000H2O + -llnl_gamma 3.4 + log_k 1.489 + delta_h 39.160 #kJ/mol #92gre/fug + -analytic 1.6126525E+3 2.5529404E-1 -9.1325765E+4 -5.8281122E+2 5.436486E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 2.000H2O = HAlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.419 + delta_h 144.671 #kJ/mol #Internal calculation + -analytic 3.0111681E+2 5.3614646E-2 -2.3398929E+4 -1.0760033E+2 9.9640736E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +3.000H2AsO3- + 6.000HS- + 7.000H+ = HAs3S6-2 + 9.000H2O + -llnl_gamma 4.7 + log_k 92.977 + delta_h -475.787 #kJ/mol #Internal calculation + -analytic 4.2493503E+3 6.9212628E-1 -2.0833961E+5 -1.5448174E+3 1.4097958E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- = HAsO4-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.960 + delta_h 4.299 #kJ/mol #Internal calculation + -analytic -7.549673E+2 -1.2127731E-1 4.1238812E+4 2.7249295E+2 -2.5259568E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = HBeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -23.240 + delta_h 89.448 #kJ/mol #97asho/sas + -analytic -1.7137505E+2 -3.4273976E-2 1.1241032E+3 6.2929524E+1 -1.005633E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 2.000H2O = HBiO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -8.191 + delta_h 129.295 #kJ/mol #97asho/sas + -analytic 9.1087347E+1 1.0428909E-2 -6.7213732E+2 -3.3966638E+1 -1.4298866E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000BrO- + 1.000H+ = HBrO + -llnl_gamma 3.4 + log_k 8.576 + delta_h -18.890 #kJ/mol #97asho/sas + -analytic 7.253877E+2 1.1480283E-1 -3.8836477E+4 -2.6179657E+2 2.4016072E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = HCdO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -33.299 + delta_h 156.473 #kJ/mol #Internal calculation + -analytic -3.516615E+2 -6.1079417E-2 1.0635961E+4 1.2688406E+2 -1.1615318E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000H+ = HCl + -llnl_gamma 3.4 + log_k -0.710 + delta_h -12.298 #kJ/mol #Internal calculation + -analytic 4.7680511E+2 9.0813234E-2 -2.5457077E+4 -1.770237E+2 1.673506E+6 + #References = LogK/DGf: 97tag/zot; DHf/DHr: Internal calculation; S°: 99aki/zot, d'apres 97tag/zot; Cp: 99aki/zot, d'apres 97tag/zot; V°: 99aki/zot, d'apres 97tag/zot; + +1.000ClO- + 1.000H+ = HClO + -llnl_gamma 3.4 + log_k 7.550 + delta_h -13.281 #kJ/mol #97asho/sas + -analytic 7.2521759E+2 1.1476363E-1 -3.9121335E+4 -2.617481E+2 2.4008143E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ClO2- + 1.000H+ = HClO2 + -llnl_gamma 3.4 + log_k 1.979 + delta_h 14.650 #kJ/mol #97asho/sas + -analytic 7.8823545E+2 1.2433371E-1 -4.4591826E+4 -2.8450347E+2 2.6864106E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 1.000H+ = HCN + -llnl_gamma 3.4 + log_k 9.236 + delta_h -43.612 #kJ/mol #93sho/mck + -analytic 6.7984466E+2 1.0836107E-1 -3.6475991E+4 -2.458413E+2 2.4661422E+6 + #References = LogK/DGf: 93sho/mck; DHf/DHr: Internal calculation; S°: 93sho/mck; Cp: 93sho/mck; V°: 93sho/mck; + +1.000Co+2 + 2.000H2O = HCoO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.699 + delta_h 139.444 #kJ/mol #Internal calculation + -analytic -1.951837E+2 -3.7858926E-2 7.0808385E+2 7.1116015E+1 -3.1778511E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = HCrO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.189 + delta_h 154.240 #kJ/mol #97asho/sas + -analytic 3.6735811E+2 5.8200917E-2 -2.3439453E+4 -1.3253915E+2 5.0453384E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 1.000H+ = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 + delta_h 7.379 #kJ/mol #97asho/sas + -analytic 8.4378626E+2 1.3502887E-1 -4.740433E+4 -3.0371949E+2 2.9338263E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = HCuO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -26.599 + delta_h 139.437 #kJ/mol #Internal calculation + -analytic -1.9630819E+0 -4.8454332E-3 -4.8866403E+3 -7.6413323E-1 -4.3655109E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H+ = HF + -llnl_gamma 3.4 + log_k 3.208 + delta_h 13.871 #kJ/mol #89bsho/hel + -analytic 6.685259E+2 1.0837656E-1 -3.7235003E+4 -2.4153097E+2 2.2142404E+6 + #References = LogK/DGf: 89bsho/hel; DHf/DHr: Internal calculation; S°: 89bsho/hel; Cp: 89bsho/hel; V°: 89bsho/hel; + +2.000F- + 1.000H+ = HF2- + -llnl_gamma 3.6 + log_k 2.630 + delta_h 20.783 #kJ/mol #88sho/hel + -analytic 7.3983285E+2 1.1859498E-1 -4.0367651E+4 -2.6775612E+2 2.2558792E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -14.299 + delta_h 150.624 #kJ/mol #Internal calculation + -analytic 2.8403883E+2 4.3661342E-2 -1.6755709E+4 -1.0274206E+2 -8.2526659E+4 + #References = LogK/DGf: 07ste; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.929 + delta_h 152.120 #kJ/mol #Internal calculation + -analytic -2.1867164E+2 -4.1451824E-2 2.1450309E+3 7.9872634E+1 -5.0962263E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -2.402 + delta_h 73.943 #kJ/mol #97asho/sas + -analytic 2.3087962E+2 3.8441027E-2 -1.3351566E+4 -8.2329949E+1 3.3408399E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 2.000H2O = HfO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -10.669 + delta_h 101.647 #kJ/mol #97asho/sas + -analytic 6.3229225E+2 1.055366E-1 -3.8059279E+4 -2.2939535E+2 1.8532929E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfOH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.203 + delta_h 28.209 #kJ/mol #97asho/sas + -analytic 2.0533269E+2 3.2551789E-2 -1.3507144E+4 -7.2442957E+1 8.2823499E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000HS- = Hg(HS)2 + -llnl_gamma 3.4 + log_k 39.759 + delta_h -194.111 #kJ/mol #Internal calculation + -analytic 1.5703288E+3 2.4882753E-1 -7.6284095E+4 -5.687611E+2 5.1969865E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000H2O = Hg(OH)2 + 2.000H+ + -llnl_gamma 3.4 + log_k -6.074 + delta_h 50.266 #kJ/mol #Internal calculation + -analytic 2.5504881E+2 3.4576584E-2 -1.5730388E+4 -9.1319729E+1 6.4825247E+5 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 12bla; Cp: 05bes/app; V°: 05bes/app; + +1.000HCO3- + 1.000Hg+2 + 1.000H2O = Hg(OH)CO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.095 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg2+2 + 1.000H2O = Hg2(OH)+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.000 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +2.000Hg+2 + 1.000H2O = Hg2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -3.330 + delta_h 12.803 #kJ/mol #76bae/mes + -analytic 5.8590903E+2 8.7693177E-2 -3.1204346E+4 -2.1362369E+2 1.5888227E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +3.000Hg+2 + 3.000H2O = Hg3(OH)3+3 + 3.000H+ + -llnl_gamma 8.2 + log_k -6.420 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Hg+2 + 1.000Cl- = HgCl+ + -llnl_gamma 4.1 + log_k 7.210 + delta_h -32.683 #kJ/mol #Internal calculation + -analytic 8.3901966E+2 1.3660176E-1 -4.524016E+4 -3.0460641E+2 2.9270363E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Hg+2 = HgCl2 + -llnl_gamma 3.4 + log_k 13.980 + delta_h -72.022 #kJ/mol #Internal calculation + -analytic 1.628757E+3 2.6423967E-1 -8.7765028E+4 -5.9148558E+2 5.7245444E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Hg+2 = HgCl3- + -llnl_gamma 3.6 + log_k 15.060 + delta_h -87.739 #kJ/mol #Internal calculation + -analytic 1.7509172E+3 2.8619069E-1 -9.6316803E+4 -6.3530984E+2 6.5688689E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Hg+2 = HgCl4-2 + -llnl_gamma 4.7 + log_k 15.420 + delta_h -109.351 #kJ/mol #Internal calculation + -analytic 1.6653929E+3 2.7781643E-1 -9.2970913E+4 -6.0481699E+2 6.7205484E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.050 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000F- + 1.000Hg+2 = HgF+ + -llnl_gamma 4.1 + log_k 1.667 + delta_h -0.202 #kJ/mol #97sve/sho + -analytic 8.7968696E+2 1.4114389E-1 -4.9515774E+4 -3.1881056E+2 3.0980316E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgHCO3+ + -llnl_gamma 4.1 + log_k 5.380 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.587 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2O = HgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.400 + delta_h 30.174 #kJ/mol #Internal calculation + -analytic 2.5448996E+2 3.8721267E-2 -1.6514553E+4 -9.0978336E+1 9.8455322E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000Cl- + 1.000H2O = HgOHCl + 1.000H+ + -llnl_gamma 3.4 + log_k 4.060 + delta_h 0.005 #kJ/mol #76bae/mes + -analytic 9.4079578E+2 1.4495159E-1 -5.0409798E+4 -3.406853E+2 2.8557973E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -3.962 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 2.000HS- = HgS(HS)- + 1.000H+ + -llnl_gamma 3.6 + log_k 33.628 + delta_h -176.127 #kJ/mol #Internal calculation + -analytic 1.0519057E+3 1.673117E-1 -4.8800229E+4 -3.8143431E+2 3.4978895E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000HS- = HgS2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k 25.328 + #References = LogK/DGf: 63sch/wid; + #References = LogK/DGf: 63sch/wid; V°: Default value; + +1.000Hg + 1.000HSO5- + 1.000H+ = HgSO4 + 1.000H2O + -llnl_gamma 3.4 + log_k 39.255 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hf+4 + 2.000H2O = HHfO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -5.978 + delta_h 67.509 #kJ/mol #97asho/sas + -analytic 6.1003011E+2 9.6257534E-2 -3.8336254E+4 -2.1878112E+2 2.2430609E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 3.000H2O = HHfO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -17.176 + delta_h 131.409 #kJ/mol #97asho/sas + -analytic 8.7243783E+1 9.1189023E-3 -1.190634E+4 -2.8625359E+1 3.2241806E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000H2O = HHgO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -21.099 + delta_h 92.387 #kJ/mol #Internal calculation + -analytic -3.9741873E+2 -6.8982004E-2 1.8309097E+4 1.428694E+2 -1.6039648E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = HInO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -12.428 + delta_h 141.752 #kJ/mol #97asho/sas + -analytic 2.4945689E+2 3.7724642E-2 -1.374409E+4 -9.0375438E+1 -3.0281458E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO- + 1.000H+ = HIO + -llnl_gamma 3.4 + log_k 10.629 + delta_h -30.480 #kJ/mol #97asho/sas + -analytic 6.4143044E+2 1.0206306E-1 -3.3047826E+4 -2.3170884E+2 2.0409398E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO3- + 1.000H+ = HIO3 + -llnl_gamma 3.4 + log_k 0.806 + delta_h 9.868 #kJ/mol #97asho/sas + -analytic 7.1654677E+2 1.1308546E-1 -4.0076957E+4 -2.594041E+2 2.3859365E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = HMnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -34.785 + delta_h 165.700 #kJ/mol #97asho/sas + -analytic -3.4178178E+2 -5.8907129E-2 9.9726351E+3 1.2301493E+2 -1.1805526E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 + 1.000H+ = HMoO4- + -llnl_gamma 3.6 + log_k 4.398 + delta_h 4.211 #kJ/mol #97asho/sas + -analytic 7.9784108E+2 1.2859409E-1 -4.5530162E+4 -2.8764328E+2 2.9050439E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = HN2O2- + 0.333333333333333H+ + -llnl_gamma 3.6 + log_k -42.676 + delta_h 228.610 #kJ/mol #97asho/sas + -analytic -2.4262613E+2 -4.1231924E-2 1.457473E+3 8.7665055E+1 -8.5036888E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- + 1.000H+ = HNbO3 + -llnl_gamma 3.4 + log_k 7.110 + delta_h -5.781 #kJ/mol #97asho/sas + -analytic 9.7366392E+2 1.5468766E-1 -5.4365139E+4 -3.5110892E+2 3.4191788E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.499 + delta_h 128.446 #kJ/mol #Internal calculation + -analytic -1.5708374E+2 -3.1961335E-2 -1.8863724E+3 5.7311697E+1 -3.3200996E+4 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO2- + 1.000H+ = HNO2 + -llnl_gamma 3.4 + log_k 3.225 + delta_h -14.668 #kJ/mol #97asho/sas + -analytic 6.440201E+2 1.0196703E-1 -3.477125E+4 -2.3381749E+2 2.1328321E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO3- + 1.000H+ = HNO3 + -llnl_gamma 3.4 + log_k -1.303 + delta_h 16.890 #kJ/mol #97asho/sas + -analytic 7.1469679E+2 1.1228921E-1 -4.0454654E+4 -2.5890435E+2 2.3867115E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Ho+3 = HoCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.30936E+2 1.3592313E-1 -4.7056266E+4 -3.0142634E+2 2.8866931E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Ho+3 = HoCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.744 #kJ/mol #95haa/sho + -analytic 1.6030059E+3 2.6130157E-1 -8.9033175E+4 -5.8291466E+2 5.3400537E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Ho+3 = HoCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 9.832 #kJ/mol #95haa/sho + -analytic 2.3395084E+3 3.8054766E-1 -1.2692279E+5 -8.5314333E+2 7.4093196E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Ho+3 = HoCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -12.427 #kJ/mol #95haa/sho + -analytic 2.2089413E+3 3.5855886E-1 -1.1752471E+5 -8.0770811E+2 6.7660298E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.243 + delta_h -7.432 #kJ/mol #95haa/sho + -analytic 7.2948334E+2 1.1872287E-1 -3.6463635E+4 -2.6909442E+2 1.8697064E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Ho+3 = HoF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 22.390 #kJ/mol #95haa/sho + -analytic 9.235634E+2 1.4924318E-1 -5.2178725E+4 -3.3290883E+2 3.1543171E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Ho+3 = HoF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 11.307 #kJ/mol #95haa/sho + -analytic 1.7668683E+3 2.8396018E-1 -9.7562456E+4 -6.3933872E+2 5.8735722E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Ho+3 = HoF3 + -llnl_gamma 3.4 + log_k 11.027 + delta_h -13.048 #kJ/mol #95haa/sho + -analytic 2.5885864E+3 4.1573881E-1 -1.394832E+5 -9.4019803E+2 8.2471101E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Ho+3 = HoF4- + -llnl_gamma 3.6 + log_k 13.163 + delta_h -57.927 #kJ/mol #95haa/sho + -analytic 2.5952669E+3 4.1115742E-1 -1.3747882E+5 -9.4382861E+2 8.1655564E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2PO4- = HoH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -7.549 #kJ/mol #95haa/sho + -analytic 8.6398893E+2 1.3798258E-1 -4.956159E+4 -3.1290317E+2 3.2354506E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.399 #kJ/mol #95haa/sho + -analytic 8.740395E+2 1.400801E-1 -5.0409954E+4 -3.1571845E+2 3.2189952E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000NO3- = HoNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -29.818 #kJ/mol #95haa/sho + -analytic 7.9393802E+2 1.2608632E-1 -4.4812801E+4 -2.8888958E+2 3.0068565E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.036 + delta_h 145.778 #kJ/mol #95haa/sho + -analytic 2.0182629E+2 3.2811956E-2 -1.4241552E+4 -7.2768876E+1 1.624869E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.465 + delta_h 254.473 #kJ/mol #95haa/sho + -analytic -2.0577818E+2 -3.6606642E-2 3.3101648E+3 7.6324873E+1 -1.4877272E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.523 + delta_h 216.527 #kJ/mol #95haa/sho + -analytic 2.1580819E+2 3.1415206E-2 -1.5301138E+4 -7.7913743E+1 -4.9642473E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.753 + delta_h 79.039 #kJ/mol #95haa/sho + -analytic 1.4826432E+2 2.2747286E-2 -1.0866063E+4 -5.240166E+1 2.9420983E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000SO4-2 = HoSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.183 #kJ/mol #95haa/sho + -analytic 1.6456043E+3 2.6077455E-1 -8.927716E+4 -5.9705393E+2 5.0761041E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000H2PO4- = HP2O7-3 + 1.000H2O + 1.000H+ + -llnl_gamma 6.7 + log_k -8.411 + delta_h 27.426 #kJ/mol #Internal calculation + -analytic -5.4508318E+2 -9.0484926E-2 2.5827196E+4 1.9921533E+2 -1.415148E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 2.000H2O = HPbO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -27.199 + delta_h 130.485 #kJ/mol #Internal calculation + -analytic -4.0970302E+2 -7.1282023E-2 1.8365533E+4 1.4675885E+2 -1.8656159E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- = HPO3-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.144 + delta_h 0.516 #kJ/mol #97asho/sas + -analytic -7.7016674E+2 -1.2356881E-1 4.2208754E+4 2.7809573E+2 -2.5631627E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 1.000H+ = HPO3F- + 1.000H2O + -llnl_gamma 3.6 + log_k 2.920 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = HPO4-2 + 1.000H+ + -llnl_gamma 4.0 + log_k -7.212 + delta_h 3.600 #kJ/mol #89cox/wag + -analytic -7.4660952E+2 -1.2024237E-1 4.0983294E+4 2.692598E+2 -2.5314009E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O3-2 + 1.000H+ = HS2O3- + -llnl_gamma 3.6 + log_k 1.720 + delta_h 8.253 #kJ/mol #Internal calculation + -analytic 7.6374624E+2 1.2282783E-1 -4.3349935E+4 -2.7623756E+2 2.691769E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 1.000H+ = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 + delta_h 3.818 #kJ/mol #Internal calculation + -analytic 7.6786272E+2 1.233539E-1 -4.3511107E+4 -2.7760873E+2 2.7308934E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 3.000H+ = HSb2S4- + 6.000H2O + -llnl_gamma 3.6 + log_k 53.020 + delta_h -302.105 #kJ/mol #Internal calculation + -analytic 2.1999422E+3 3.6360416E-1 -1.0258034E+5 -8.0392889E+2 6.9332366E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Sc+3 + 2.000H2O = HScO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.093 + delta_h 164.044 #kJ/mol #97asho/sas + -analytic 2.3904793E+2 3.5869316E-2 -1.3955722E+4 -8.6703197E+1 -3.9880228E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 + 1.000H+ = HSeO3- + -llnl_gamma 3.6 + log_k 7.286 + delta_h -5.164 #kJ/mol #97asho/sas + -analytic 7.9467131E+2 1.2793593E-1 -4.4347776E+4 -2.8632355E+2 2.8181688E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO4-2 + 1.000H+ = HSeO4- + -llnl_gamma 3.6 + log_k 1.906 + delta_h 17.563 #kJ/mol #97asho/sas + -analytic 7.9284838E+2 1.2748511E-1 -4.5583015E+4 -2.8606089E+2 2.824407E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = HSiO3- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -9.820 + delta_h 29.249 #kJ/mol #Internal calculation + -analytic -5.8169918E+2 -9.3104803E-2 3.1944291E+4 2.0897781E+2 -2.1872745E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Sn+2 + 2.000H2O = HSnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -16.584 + delta_h 69.671 #kJ/mol #97asho/sas + -analytic -3.9144694E+2 -6.7898528E-2 1.9173616E+4 1.4087015E+2 -1.5801606E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO3-2 + 1.000H+ = HSO3- + -llnl_gamma 4.2 + log_k 7.170 + delta_h 3.667 #kJ/mol #Internal calculation + -analytic 8.1037722E+2 1.3067662E-1 -4.5360157E+4 -2.9173848E+2 2.8319756E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 + 1.000H+ = HSO4- + -llnl_gamma 3.6 + log_k 1.982 + delta_h 22.440 #kJ/mol #04chi + -analytic 8.1698382E+2 1.2949891E-1 -4.7437648E+4 -2.9402229E+2 2.936438E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 2.000H2O = HTlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -3.299 + delta_h 100.748 #kJ/mol #Internal calculation + -analytic 9.9888596E+1 1.1922988E-2 1.2344241E+2 -3.7092635E+1 -1.366605E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000U+4 + 2.000H2O = HUO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -4.988 + delta_h 96.790 #kJ/mol #97bsho/sas + -analytic 3.7763911E+2 6.0546026E-2 -2.1655184E+4 -1.3557093E+2 6.5908462E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 2.000H2O = HUO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -21.187 + delta_h 202.729 #kJ/mol #97bsho/sas + -analytic 1.6270551E+2 2.2126769E-2 -1.0494373E+4 -5.8842701E+1 -8.613161E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 3.000H2O = HUO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -16.553 + delta_h 104.650 #kJ/mol #97bsho/sas + -analytic 1.1664748E+2 1.3247146E-2 -1.3203135E+4 -4.0068079E+1 5.5818665E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = HUO4- + 3.000H+ + -llnl_gamma 3.6 + log_k -19.230 + delta_h 72.175 #kJ/mol #97bsho/sas + -analytic -3.6154088E+2 -6.0676487E-2 1.5385894E+4 1.3001175E+2 -1.1475142E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000VO2+ + 2.000H2O = HVO4-2 + 3.000H+ + -llnl_gamma 4.7 + log_k -15.140 + delta_h 62.301 #kJ/mol #97asho/sas + -analytic -6.7215301E+2 -1.1795716E-1 2.5803944E+4 2.4962048E+2 -1.0698044E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000WO4-2 + 1.000H+ = HWO4- + -llnl_gamma 3.6 + log_k 3.592 + delta_h 6.318 #kJ/mol #97asho/sas + -analytic 7.945168E+2 1.2806601E-1 -4.5447682E+4 -2.8660276E+2 2.889406E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = HYO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -25.989 + delta_h 221.152 #kJ/mol #97asho/sas + -analytic 2.2343843E+2 3.3226388E-2 -1.5839398E+4 -8.1108271E+1 -4.8987062E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -27.733 + delta_h 129.317 #kJ/mol #97asho/sas + -analytic -2.0589946E+2 -4.077416E-2 2.6672542E+3 7.550614E+1 -4.8517335E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H2O = HZrO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.355 + delta_h 2.913 #kJ/mol #97asho/sas + -analytic 3.3229766E+2 5.1263668E-2 -2.2024667E+4 -1.1941399E+2 1.6370614E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 2.000H2O = HZrO3- + 3.000H+ + -llnl_gamma 3.6 + log_k -14.261 + delta_h 65.514 #kJ/mol #97asho/sas + -analytic -1.6630156E+2 -3.272255E-2 3.0769802E+3 6.2127795E+1 -2.0038157E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000In+3 = InCl+2 + -llnl_gamma 5.7 + log_k 3.272 + delta_h -5.365 #kJ/mol #97sve/sho + -analytic 8.0564837E+2 1.3148067E-1 -4.3715489E+4 -2.9287838E+2 2.6449128E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000In+3 = InF+2 + -llnl_gamma 5.7 + log_k 4.640 + delta_h 26.865 #kJ/mol #97sve/sho + -analytic 8.9887702E+2 1.4513202E-1 -4.9986462E+4 -3.2432121E+2 2.9031806E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000In+3 + 1.000H2O = InO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -7.827 + delta_h 99.167 #kJ/mol #97asho/sas + -analytic 1.7999311E+2 2.9477107E-2 -1.0184982E+4 -6.5096607E+1 -1.2182196E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = InO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.030 + delta_h 182.466 #kJ/mol #97asho/sas + -analytic -2.150161E+2 -3.8048615E-2 6.808841E+3 7.9720336E+1 -1.4018343E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 1.000H2O = InOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.015 + delta_h 24.892 #kJ/mol #97asho/sas + -analytic 1.7814483E+2 2.6786047E-2 -1.1493918E+4 -6.4158541E+1 6.3654978E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 1.000K+ + 2.000H2O = KAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -24.221 + delta_h 211.675 #kJ/mol #97apok/hel + -analytic 6.0684613E+2 9.1807292E-2 -4.2432883E+4 -2.1638658E+2 1.7170012E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97apok/hel; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000H2AsO4- + 1.000K+ = KAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.003 + delta_h 119.613 #kJ/mol #Internal calculation + -analytic -2.515611E+2 -5.1873631E-2 1.000985E+4 9.4532457E+1 -1.2856881E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Br- + 1.000K+ = KBr + -llnl_gamma 3.4 + log_k -1.746 + delta_h 14.345 #kJ/mol #97sve/sho + -analytic 6.5419032E+2 1.0441276E-1 -3.6116409E+4 -2.3806473E+2 2.0573592E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000K+ = KCl + -llnl_gamma 3.4 + log_k -0.500 + delta_h 4.180 #kJ/mol #97smi/mar + -analytic 7.8954676E+2 1.2046966E-1 -4.47224E+4 -2.855347E+2 2.7176383E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; Cp: 97bpok/hel; V°: 97bpok/hel; + +1.000H2AsO4- + 1.000K+ = KH2AsO4 + -llnl_gamma 3.4 + log_k -1.903 + delta_h 13.748 #kJ/mol #Internal calculation + -analytic 6.6054908E+2 1.0281308E-1 -3.6977052E+4 -2.3970567E+2 2.13804E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000K+ = KHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.434 + delta_h 9.920 #kJ/mol #Internal calculation + -analytic 1.467403E+2 1.7322199E-2 -8.6602186E+3 -5.4068689E+1 3.9976957E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.432 + delta_h 31.590 #kJ/mol #97smi/mar + -analytic 8.4152863E+2 1.2701334E-1 -4.7518341E+4 -3.0549548E+2 2.6202474E+6 + #References = LogK/DGf: 89mar/smi; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000K+ = KI + -llnl_gamma 3.4 + log_k -1.606 + delta_h 8.560 #kJ/mol #97sve/sho + -analytic 6.1044268E+2 9.8874428E-2 -3.3332375E+4 -2.2276147E+2 1.9092241E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000K+ + 1.000H2O = KOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.460 + delta_h 66.438 #kJ/mol #Internal calculation + -analytic 1.2132073E+2 1.3166159E-2 -1.0189264E+4 -4.4122918E+1 3.243138E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000K+ + 2.000H2PO4- = KP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.710 + delta_h 39.592 #kJ/mol #76smi/mar + -analytic 1.6898717E+3 2.6082183E-1 -9.4815762E+4 -6.1661111E+2 5.3719684E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000K+ + 1.000H2PO4- = KPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.260 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000K+ + 1.000SO4-2 = KSO4- + -llnl_gamma 3.6 + log_k 0.880 + delta_h 2.949 #kJ/mol #Internal calculation + -analytic 9.1525391E+2 1.4348835E-1 -5.125381E+4 -3.3151921E+2 3.1178337E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000La+3 = LaCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.100 #kJ/mol #95haa/sho + -analytic 8.1635365E+2 1.3260405E-1 -4.6231541E+4 -2.9594009E+2 2.824797E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000La+3 = LaCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.241 #kJ/mol #95haa/sho + -analytic 1.5772337E+3 2.5601855E-1 -8.7259189E+4 -5.7351591E+2 5.1747829E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000La+3 = LaCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 12.158 #kJ/mol #95haa/sho + -analytic 2.2943871E+3 3.7167207E-1 -1.2361589E+5 -8.3685781E+2 7.0939249E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000La+3 = LaCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -7.980 #kJ/mol #95haa/sho + -analytic 2.1478116E+3 3.4713391E-1 -1.126144E+5 -7.8597892E+2 6.2657917E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.195 + delta_h -1.369 #kJ/mol #95haa/sho + -analytic 8.8070388E+2 1.3716955E-1 -4.6016534E+4 -3.225356E+2 2.456756E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000La+3 = LaF+2 + -llnl_gamma 5.7 + log_k 3.895 + delta_h 26.413 #kJ/mol #95haa/sho + -analytic 9.0882E+2 1.4587324E-1 -5.1579534E+4 -3.2743946E+2 3.0943374E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000La+3 = LaF2+ + -llnl_gamma 4.1 + log_k 6.765 + delta_h 19.514 #kJ/mol #95haa/sho + -analytic 1.7394221E+3 2.7840438E-1 -9.6090191E+4 -6.2946552E+2 5.7065757E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000La+3 = LaF3 + -llnl_gamma 3.4 + log_k 8.828 + delta_h -0.995 #kJ/mol #95haa/sho + -analytic 2.5428954E+3 4.068631E-1 -1.3668427E+5 -9.2391198E+2 7.9317093E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000La+3 = LaF4- + -llnl_gamma 3.6 + log_k 10.524 + delta_h -41.617 #kJ/mol #95haa/sho + -analytic 2.515919E+3 3.9700172E-1 -1.3225007E+5 -9.1569753E+2 7.6129792E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2PO4- = LaH2PO4+2 + -llnl_gamma 5.7 + log_k 1.330 + delta_h -7.975 #kJ/mol #95haa/sho + -analytic 8.4941487E+2 1.3470872E-1 -4.8690076E+4 -3.0739148E+2 3.1716234E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaHCO3+2 + -llnl_gamma 5.7 + log_k 2.009 + delta_h 6.972 #kJ/mol #95haa/sho + -analytic 8.6124708E+2 1.3701977E-1 -4.9647011E+4 -3.1083645E+2 3.1620088E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000NO3- = LaNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -29.415 #kJ/mol #95haa/sho + -analytic 7.7848412E+2 1.2273477E-1 -4.3906254E+4 -2.8300578E+2 2.9375218E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -18.162 + delta_h 159.159 #kJ/mol #95haa/sho + -analytic 2.0014934E+2 3.1719093E-2 -1.5018625E+4 -7.183422E+1 3.1418007E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -40.795 + delta_h 298.184 #kJ/mol #95haa/sho + -analytic -2.1961504E+2 -3.9453937E-2 1.8528912E+3 8.1546283E+1 -1.5478704E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -27.894 + delta_h 237.270 #kJ/mol #95haa/sho + -analytic 1.9825776E+2 2.7576247E-2 -1.5440239E+4 -7.1245745E+1 -5.5951918E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.633 + delta_h 85.057 #kJ/mol #95haa/sho + -analytic 1.4427123E+2 2.1295472E-2 -1.1155726E+4 -5.0627263E+1 3.0552209E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000SO4-2 = LaSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.143 #kJ/mol #95haa/sho + -analytic 1.6377756E+3 2.5721268E-1 -8.890972E+4 -5.9382155E+2 5.0523888E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Li+ = LiCl + -llnl_gamma 3.4 + log_k -1.499 + delta_h 4.704 #kJ/mol #97sve/sho + -analytic 7.6755332E+2 1.2376014E-1 -4.224031E+4 -2.7980405E+2 2.4961471E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Li+ + 1.000H2O = LiOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.642 + delta_h 56.014 #kJ/mol #97asho/sas + -analytic 9.6654044E+1 1.3349364E-2 -7.2486634E+3 -3.685422E+1 1.0932062E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Lu+3 = LuCl+2 + -llnl_gamma 5.7 + log_k -0.045 + delta_h 13.572 #kJ/mol #95haa/sho + -analytic 8.3065237E+2 1.3557724E-1 -4.7247739E+4 -3.0126799E+2 2.9172646E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Lu+3 = LuCl2+ + -llnl_gamma 4.1 + log_k -0.604 + delta_h 15.727 #kJ/mol #95haa/sho + -analytic 1.61013E+3 2.6205259E-1 -8.9751532E+4 -5.855227E+2 5.4225904E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Lu+3 = LuCl3 + -llnl_gamma 3.4 + log_k -1.162 + delta_h 3.412 #kJ/mol #95haa/sho + -analytic 2.3529382E+3 3.8350344E-1 -1.2778237E+5 -8.585713E+2 7.5222257E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Lu+3 = LuCl4- + -llnl_gamma 3.6 + log_k -1.721 + delta_h -25.993 #kJ/mol #95haa/sho + -analytic 2.2401685E+3 3.6276615E-1 -1.1968456E+5 -8.1943287E+2 7.0233821E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.023 + delta_h -11.057 #kJ/mol #95haa/sho + -analytic 9.2406689E+2 1.4413187E-1 -4.7864787E+4 -3.3852998E+2 2.5909955E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Lu+3 = LuF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 25.714 #kJ/mol #95haa/sho + -analytic 9.2300257E+2 1.4904467E-1 -5.2423005E+4 -3.3238037E+2 3.1725407E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Lu+3 = LuF2+ + -llnl_gamma 4.1 + log_k 8.524 + delta_h 14.338 #kJ/mol #95haa/sho + -analytic 1.7748138E+3 2.8514135E-1 -9.8383874E+4 -6.4182295E+2 5.9403278E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Lu+3 = LuF3 + -llnl_gamma 3.4 + log_k 11.219 + delta_h -12.652 #kJ/mol #95haa/sho + -analytic 2.6041361E+3 4.1869459E-1 -1.406988E+5 -9.4562601E+2 8.3600163E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Lu+3 = LuF4- + -llnl_gamma 3.6 + log_k 13.456 + delta_h -64.092 #kJ/mol #95haa/sho + -analytic 2.6641709E+3 4.2131603E-1 -1.418005E+5 -9.6851587E+2 8.5160108E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2PO4- = LuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -13.375 #kJ/mol #95haa/sho + -analytic 8.6590697E+2 1.3785867E-1 -4.9658582E+4 -3.1367006E+2 3.2788681E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 1.528 #kJ/mol #95haa/sho + -analytic 8.6599778E+2 1.3847545E-1 -4.9953575E+4 -3.1285827E+2 3.23073E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000NO3- = LuNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -41.640 #kJ/mol #95haa/sho + -analytic 8.0197507E+2 1.2673942E-1 -4.5031902E+4 -2.9209596E+2 3.0782898E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.303 + delta_h 136.978 #kJ/mol #95haa/sho + -analytic 2.0718473E+2 3.3444629E-2 -1.4940859E+4 -7.4445172E+1 1.6552843E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -31.926 + delta_h 238.950 #kJ/mol #95haa/sho + -analytic -2.031016E+2 -3.5822636E-2 2.3596072E+3 7.5853834E+1 -1.2225828E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.863 + delta_h 207.023 #kJ/mol #95haa/sho + -analytic 2.7472209E+2 4.1467291E-2 -1.9503709E+4 -9.8921901E+1 -6.7283733E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.607 + delta_h 74.709 #kJ/mol #95haa/sho + -analytic 1.6163537E+2 2.4554978E-2 -1.2175062E+4 -5.6942191E+1 4.5975122E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000SO4-2 = LuSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.185 #kJ/mol #95haa/sho + -analytic 1.6468472E+3 2.6057252E-1 -8.9434909E+4 -5.9741623E+2 5.0976962E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Mg+2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 1.038 + delta_h 1.841 #kJ/mol #Internal calculation + -analytic 8.7719553E+2 1.3812548E-1 -5.0324925E+4 -3.170514E+2 3.1978527E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 95sho/kor; V°: 95sho/kor; + +4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -39.749 + delta_h 229.186 #kJ/mol #Internal calculation + -analytic 1.2606143E+3 2.0941563E-1 -8.0065384E+4 -4.6056936E+2 4.0347961E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.735 + delta_h 99.689 #kJ/mol #Internal calculation + -analytic 2.7241155E+2 3.5613036E-2 -1.6231778E+4 -9.8493595E+1 2.1275556E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mg+2 = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 + delta_h -1.729 #kJ/mol #Internal calculation + -analytic 8.3625242E+2 1.3422618E-1 -4.6833475E+4 -3.0373291E+2 2.9090889E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Mg+2 = MgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.347 + delta_h 23.505 #kJ/mol #Internal calculation + -analytic 7.7698275E+2 1.265144E-1 -4.0717861E+4 -2.8627787E+2 2.0351522E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mg+2 = MgF+ + -llnl_gamma 4.1 + log_k 1.149 + delta_h 3.388 #kJ/mol #97sve/sho + -analytic 9.3050785E+2 1.4739513E-1 -5.2881126E+4 -3.3671118E+2 3.30941E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Mg+2 = MgH2AsO3+ + -llnl_gamma 4.1 + log_k 1.674 + delta_h -21.477 #kJ/mol #Internal calculation + -analytic 6.4358882E+2 9.5687821E-2 -3.3449863E+4 -2.3423757E+2 1.8981269E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Mg+2 = MgH2AsO4+ + -llnl_gamma 4.1 + log_k 1.512 + delta_h -15.687 #kJ/mol #Internal calculation + -analytic 8.3847543E+2 1.2866732E-1 -4.6573522E+4 -3.0382345E+2 2.9045112E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgH2PO4+ + -llnl_gamma 4.1 + log_k 1.170 + delta_h 13.510 #kJ/mol #96bou + -analytic 9.8988011E+2 1.5251379E-1 -5.3902191E+4 -3.5863879E+2 3.0254907E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.539 + delta_h 10.494 #kJ/mol #Internal calculation + -analytic 9.2236978E+2 1.4553222E-1 -4.9509641E+4 -3.3734861E+2 2.7116164E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.303 + delta_h 16.152 #kJ/mol #76smi/mar + -analytic 9.8487047E+2 1.5251379E-1 -5.4040192E+4 -3.5863879E+2 3.0254907E+6 + #References = LogK/DGf: 63tay/fra, 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -11.680 + delta_h 62.834 #kJ/mol #Internal calculation + -analytic 2.2363765E+2 3.1867527E-2 -1.6730585E+4 -8.0256794E+1 8.7882059E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 + 2.000H2PO4- = MgP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -10.610 + delta_h 45.031 #kJ/mol #76smi/mar + -analytic 1.8398416E+3 2.8632228E-1 -1.0242809E+5 -6.6975443E+2 5.7772117E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2PO4- = MgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.710 + delta_h 31.170 #kJ/mol #96bou + -analytic 1.0921013E+3 1.6933809E-1 -6.1181385E+4 -4.0019842E+2 3.3929554E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000SO4-2 = MgSO4 + -llnl_gamma 3.4 + log_k 2.230 + delta_h 5.860 #kJ/mol #76smi/mar + -analytic 1.692301E+3 2.6688413E-1 -9.1846155E+4 -6.1481292E+2 5.3092016E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; Cp: 97mcc/sho; V°: 97mcc/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.330 + delta_h 78.986 #kJ/mol #Internal calculation + -analytic 2.3868013E+2 3.2373586E-2 -1.3286951E+4 -8.778006E+1 9.8539255E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mn+2 = MnCl+ + -llnl_gamma 4.1 + log_k -0.126 + delta_h 19.022 #kJ/mol #97sve/sho + -analytic 8.5360667E+2 1.3944842E-1 -4.8025035E+4 -3.0980515E+2 2.8766051E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mn+2 = MnF+ + -llnl_gamma 4.1 + log_k 0.920 + delta_h 2.479 #kJ/mol #97sve/sho + -analytic 8.8233543E+2 1.4187997E-1 -4.9330737E+4 -3.2022106E+2 3.0317507E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnH2AsO4+ + -llnl_gamma 4.1 + log_k 1.006 + delta_h -2.373 #kJ/mol #Internal calculation + -analytic 8.5233388E+2 1.346871E-1 -4.7596439E+4 -3.0908784E+2 2.9309768E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnH2PO4+ + -llnl_gamma 4.1 + log_k 1.343 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000H2AsO4- + 1.000Mn+2 = MnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.065 + delta_h 9.357 #kJ/mol #Internal calculation + -analytic 8.9133184E+2 1.4178927E-1 -4.7598277E+4 -3.2624556E+2 2.5998848E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.632 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000H2O = MnO + 2.000H+ + -llnl_gamma 3.4 + log_k -22.194 + delta_h 122.917 #kJ/mol #97asho/sas + -analytic 2.4166991E+2 3.9150052E-2 -1.7430046E+4 -8.9673142E+1 4.2802115E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = MnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -48.272 + delta_h 235.076 #kJ/mol #97asho/sas + -analytic -1.0584707E+3 -1.7468961E-1 4.7267384E+4 3.8252863E+2 -3.804217E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2O = MnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.612 + delta_h 60.303 #kJ/mol #97asho/sas + -analytic 1.7784334E+2 2.6842082E-2 -1.2422964E+4 -6.4772698E+1 4.8751735E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2PO4- = MnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.344 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000SO4-2 = MnSO4 + -llnl_gamma 3.4 + log_k 1.993 + delta_h 9.555 #kJ/mol #97sve/sho + -analytic 1.6669991E+3 2.6400995E-1 -9.0477791E+4 -6.0575368E+2 5.2128104E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.33333333333333NH3 + 0.333333333333333N2 + 1.000H+ = N2H5+ + -llnl_gamma 4.1 + log_k -19.616 + delta_h 104.619 #kJ/mol #97asho/sas + -analytic 5.8563295E+1 -2.6409657E-3 -9.6380335E+3 -1.9202785E+1 2.1777613E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.33333333333333NH3 + 0.333333333333333N2 + 2.000H+ = N2H6+2 + -llnl_gamma 5.7 + log_k -20.643 + delta_h 95.382 #kJ/mol #97asho/sas + -analytic -9.7147098E+1 -2.8901066E-2 -1.4784198E+3 3.7243413E+1 -1.8458041E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = N2O + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.655 + delta_h 42.826 #kJ/mol #01sch/sho + -analytic 1.8605674E+2 3.919814E-2 -9.6413622E+3 -7.1070532E+1 2.4875632E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = N2O2-2 + 1.33333333333333H+ + -llnl_gamma 4.7 + log_k -53.671 + delta_h 257.189 #kJ/mol #97asho/sas + -analytic -1.0364412E+3 -1.6896426E-1 4.4624122E+4 3.7375669E+2 -3.676592E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000Na+ + 2.000H2PO4- = Na2P2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -13.620 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Al+3 + 1.000Na+ + 2.000H2O = NaAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -23.628 + delta_h 190.348 #kJ/mol #95pok/hel + -analytic 6.5459073E+2 1.0393137E-1 -4.4810329E+4 -2.3513564E+2 2.0371086E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95pok/hel; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000H2AsO4- + 1.000Na+ = NaAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.867 + delta_h 87.299 #kJ/mol #Internal calculation + -analytic -3.4933501E+2 -7.1708394E-2 1.6125283E+4 1.2933658E+2 -1.5353401E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000B(OH)3 + 1.000Na+ + 1.000H2O = NaB(OH)4 + 1.000H+ + -llnl_gamma 3.0 + log_k -8.976 + delta_h 13.466 #kJ/mol #95pok/sch + -analytic -5.2102045E+1 -2.7905158E-5 4.0380388E+3 1.395685E+1 -4.3955612E+5 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Br- + 1.000Na+ = NaBr + -llnl_gamma 3.4 + log_k -1.369 + delta_h 8.228 #kJ/mol #97sve/sho + -analytic 7.7684069E+2 1.2166448E-1 -4.3187848E+4 -2.8215454E+2 2.5371411E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Na+ = NaCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.057 + delta_h 32.451 #kJ/mol #Internal calculation + -analytic 8.7001165E+2 1.1462014E-1 -4.8239424E+4 -3.1452097E+2 2.3836603E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000F- + 1.000Na+ = NaF + -llnl_gamma 3.4 + log_k -0.970 + delta_h 7.196 #kJ/mol #97sve/sho + -analytic 8.3493341E+2 1.3086197E-1 -4.6137586E+4 -3.0331405E+2 2.6985114E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Na+ = NaH2AsO3 + -llnl_gamma 3.4 + log_k 0.273 + delta_h -8.134 #kJ/mol #Internal calculation + -analytic 5.4981405E+2 8.1313023E-2 -2.8352819E+4 -2.0026664E+2 1.4985896E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Na+ = NaH2AsO4 + -llnl_gamma 3.4 + log_k -1.788 + delta_h 9.245 #kJ/mol #Internal calculation + -analytic 7.4433985E+2 1.1409501E-1 -4.2065553E+4 -2.6964707E+2 2.5038958E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Na+ + 1.000H2PO4- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Na+ = NaHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.298 + delta_h 7.794 #kJ/mol #Internal calculation + -analytic 1.8758022E+2 2.0070238E-2 -1.1257068E+4 -6.8100842E+1 5.6937754E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Na+ = NaHCO3 + -llnl_gamma 3.4 + log_k -0.247 + delta_h 11.979 #kJ/mol #Internal calculation + -analytic 7.8588954E+2 1.1462014E-1 -4.3192767E+4 -2.8380464E+2 2.3836603E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000Na+ + 2.000H2PO4- = NaHP2O7-2 + 1.000H2O + 1.000H+ + -llnl_gamma 4.7 + log_k -7.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.340 + delta_h 34.940 #kJ/mol #97smi/mar + -analytic 8.9614224E+2 1.3295877E-1 -5.0616671E+4 -3.2470053E+2 2.7641904E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000Na+ = NaI + -llnl_gamma 3.4 + log_k -1.553 + delta_h 6.654 #kJ/mol #97sve/sho + -analytic 6.9652771E+2 1.1039589E-1 -3.8648051E+4 -2.5339188E+2 2.278602E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Na+ + 1.000H2O = NaOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.750 + delta_h 53.395 #kJ/mol #Internal calculation + -analytic 5.4228076E+2 8.188068E-2 -3.2983502E+4 -1.9826056E+2 1.7571455E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Na+ + 2.000H2PO4- = NaP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.520 + delta_h 38.336 #kJ/mol #76smi/mar + -analytic 1.7437765E+3 2.6676725E-1 -9.7673535E+4 -6.3581617E+2 5.5159114E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.070 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Na+ + 1.000SO4-2 = NaSO4- + -llnl_gamma 4.5 + log_k 0.936 + delta_h -2.788 #kJ/mol #Internal calculation + -analytic 9.3587508E+2 1.4438561E-1 -5.3022893E+4 -3.3839769E+2 3.3063928E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Cl- + 1.000Nd+3 = NdCl+2 + -llnl_gamma 4.5 + log_k 0.353 + delta_h -9.470 #kJ/mol #Internal calculation + -analytic 8.1125308E+2 1.3290115E-1 -4.4437392E+4 -2.9596645E+2 2.7440063E+6 + #References = LogK/DGf: 02mig/will; DHf/DHr: Internal calculation; S°: 02mig/will; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Nd+3 = NdCl2+ + -llnl_gamma 4.5 + log_k -2.515 + delta_h 61.356 #kJ/mol #Internal calculation + -analytic 1.5654601E+3 2.5357963E-1 -8.7419323E+4 -5.6819053E+2 4.9403891E+6 + #References = LogK/DGf: 02mig/will; DHf/DHr: Internal calculation; S°: 02mig/will; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Nd+3 = NdCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.733 #kJ/mol #95haa/sho + -analytic 2.2484789E+3 3.638319E-1 -1.1928708E+5 -8.2107854E+2 6.6277119E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Nd+3 = NdCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -3.159 #kJ/mol #95haa/sho + -analytic 1.6636197E+3 2.8151308E-1 -8.1237365E+4 -6.1456822E+2 3.9942372E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.609 + delta_h -4.092 #kJ/mol #95haa/sho + -analytic 7.1585094E+2 1.1644129E-1 -3.5928996E+4 -2.6401133E+2 1.8319437E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Nd+3 = NdF+2 + -llnl_gamma 5.7 + log_k 4.409 + delta_h 22.486 #kJ/mol #95haa/sho + -analytic 9.0701022E+2 1.4596845E-1 -5.0799804E+4 -3.2720465E+2 3.0141759E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Nd+3 = NdF2+ + -llnl_gamma 4.1 + log_k 7.644 + delta_h 13.371 #kJ/mol #95haa/sho + -analytic 1.71891E+3 2.7521732E-1 -9.3572659E+4 -6.2275347E+2 5.4656377E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Nd+3 = NdF3 + -llnl_gamma 3.4 + log_k 10.000 + delta_h -8.064 #kJ/mol #95haa/sho + -analytic 2.4963985E+3 3.9902305E-1 -1.3185181E+5 -9.081332E+2 7.4655024E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Nd+3 = NdF4- + -llnl_gamma 3.6 + log_k 11.990 + delta_h -48.613 #kJ/mol #95haa/sho + -analytic 2.0115814E+3 3.2824721E-1 -9.9239104E+4 -7.3716718E+2 5.2859015E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2PO4- = NdH2PO4+2 + -llnl_gamma 5.7 + log_k 1.103 + delta_h -5.272 #kJ/mol #95haa/sho + -analytic 8.4865154E+2 1.3506644E-1 -4.8254648E+4 -3.0743365E+2 3.0893144E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdHCO3+2 + -llnl_gamma 5.7 + log_k 1.862 + delta_h 9.057 #kJ/mol #95haa/sho + -analytic 8.6312487E+2 1.3775449E-1 -4.9329757E+4 -3.1183922E+2 3.0885617E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Nd+3 = NdNO3+2 + -llnl_gamma 5.7 + log_k 0.790 + delta_h -27.851 #kJ/mol #95haa/sho + -analytic 7.7708742E+2 1.230451E-1 -4.33463E+4 -2.8275768E+2 2.8505013E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.062 + delta_h 154.131 #kJ/mol #95haa/sho + -analytic 2.1594467E+2 3.4768269E-2 -1.5557677E+4 -7.7628738E+1 7.9528355E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.057 + delta_h 278.717 #kJ/mol #95haa/sho + -analytic -2.1114089E+2 -3.7481289E-2 2.7207202E+3 7.8285008E+1 -1.5625265E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.355 + delta_h 230.105 #kJ/mol #95haa/sho + -analytic 1.9658179E+2 2.7624854E-2 -1.4737448E+4 -7.0729978E+1 -5.9797696E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.120 + delta_h 83.126 #kJ/mol #95haa/sho + -analytic 1.5768478E+2 2.3996887E-2 -1.1745692E+4 -5.5564534E+1 3.4906451E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000SO4-2 = NdSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.640 #kJ/mol #95haa/sho + -analytic 1.6353148E+3 2.5876304E-1 -8.8784595E+4 -5.9319424E+2 5.05476E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000NO2- + 4.000H+ = NF3 + 2.000H2O + -llnl_gamma 3.4 + log_k -59.038 + delta_h 398.898 #kJ/mol #01sch/sho + -analytic 2.9769595E+3 4.7504862E-1 -1.881972E+5 -1.0766255E+3 1.0455912E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000NH3 + 1.000H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.241 + delta_h -51.750 #kJ/mol #97asho/sas + -analytic 3.7494579E+1 -1.5452439E-3 -6.956038E+2 -1.1496407E+1 2.6555112E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 4.000CN- = Ni(CN)4-2 + -llnl_gamma 4.7 + log_k 34.083 + delta_h -189.579 #kJ/mol #05gam/bug + -analytic 3.115726E+3 4.8046959E-1 -1.6103638E+5 -1.1305387E+3 1.0015469E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000Ni+2 + 5.000CN- = Ni(CN)5-3 + -llnl_gamma 6.7 + log_k 33.337 + delta_h -203.321 #kJ/mol #05gam/bug + -analytic 3.8659718E+3 5.9560653E-1 -2.0178908E+5 -1.403727E+3 1.2446855E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000H2AsO4- + 1.000Ni+2 = NiAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.665 + delta_h 84.853 #kJ/mol #Internal calculation + -analytic 2.2480706E+2 2.9293225E-2 -1.2692927E+4 -8.1674962E+1 4.139955E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Ni+2 = NiCl+ + -llnl_gamma 4.1 + log_k 0.151 + delta_h 5.242 #kJ/mol #Internal calculation + -analytic 7.9676213E+2 1.2939034E-1 -4.4201349E+4 -2.8974155E+2 2.6676555E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ni+2 = NiCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.056 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000F- + 1.000Ni+2 = NiF+ + -llnl_gamma 4.1 + log_k 1.501 + delta_h 13.990 #kJ/mol #05gam/bug + -analytic 8.779514E+2 1.3998177E-1 -4.922259E+4 -3.1775188E+2 2.9480422E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Ni+2 = NiH2AsO4+ + -llnl_gamma 4.1 + log_k 1.680 + delta_h -9.191 #kJ/mol #Internal calculation + -analytic 8.0557652E+2 1.2506786E-1 -4.4376704E+4 -2.9209453E+2 2.7044683E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ni+2 = NiHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.786 + delta_h 12.531 #kJ/mol #Internal calculation + -analytic 8.954335E+2 1.4271768E-1 -4.7838089E+4 -3.2756746E+2 2.5977277E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ni+2 + 2.000H2PO4- = NiHP2O7- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -3.200 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2PO4- = NiHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.091 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.251 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000NO3- + 1.000Ni+2 = NiNO3+ + -llnl_gamma 4.1 + log_k 0.551 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2O = NiO + 2.000H+ + -llnl_gamma 3.4 + log_k -19.500 + delta_h 98.873 #kJ/mol #Internal calculation + -analytic 3.3919349E+2 5.4537568E-2 -2.3157132E+4 -1.2467759E+2 9.9759929E+5 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.500 + delta_h 35.576 #kJ/mol #Internal calculation + -analytic 2.1705626E+2 3.3172862E-2 -1.5100461E+4 -7.912071E+1 8.87139E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2PO4- = NiP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.010 + delta_h 8.643 #kJ/mol #Internal calculation + -analytic 1.8117237E+3 2.8442207E-1 -9.9320159E+4 -6.6151768E+2 5.7309693E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Ni+2 + 1.000SO4-2 = NiSO4 + -llnl_gamma 3.4 + log_k 2.420 + delta_h 10.150 #kJ/mol #05gam/bug + -analytic 1.7287551E+3 2.7178492E-1 -9.5602329E+4 -6.2662671E+2 5.6741374E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +0.166666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = NO + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.261 + delta_h 54.740 #kJ/mol #01sch/sho + -analytic 5.4973567E+2 8.9332424E-2 -3.4851798E+4 -1.9828458E+2 2.1249305E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000CN- + 0.500O2 = OCN- + -llnl_gamma 3.5 + log_k 48.714 + delta_h -290.559 #kJ/mol #97asho/sas + -analytic -7.4703802E+1 -1.2812911E-2 2.0195988E+4 2.594405E+1 -4.1751971E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = OH- + 1.000H+ + -llnl_gamma 3.5 + log_k -14.001 + delta_h 55.815 #kJ/mol #89cox/wag + -analytic -7.2302789E+2 -1.159352E-1 3.7292444E+4 2.6126053E+2 -2.4853506E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = P2O7-4 + 1.000H2O + 2.000H+ + -llnl_gamma 9.6 + log_k -17.811 + delta_h 32.478 #kJ/mol #Internal calculation + -analytic -1.516313E+3 -2.4488765E-1 8.2037869E+4 5.4735201E+2 -5.1583205E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Pb+2 = Pb(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -3.327 + delta_h 11.685 #kJ/mol #06bla/pia + -analytic 9.2699314E+2 1.4344292E-1 -5.1261272E+4 -3.3714324E+2 2.9408143E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +2.000HCO3- + 1.000Pb+2 = Pb(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -10.524 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 + #References = LogK/DGf: 72anri; + #References = LogK/DGf: 72anri; V°: Default value; + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 + delta_h -65.579 #kJ/mol #Internal calculation + -analytic 1.6254192E+3 2.5826523E-1 -8.6954701E+4 -5.8916322E+2 5.5187301E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 + delta_h -73.330 #kJ/mol #Internal calculation + -analytic 1.9733495E+3 3.1294736E-1 -1.0667543E+5 -7.1501503E+2 6.8140809E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 4.000H2O = Pb(OH)4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -38.899 + delta_h 197.474 #kJ/mol #Internal calculation + -analytic 4.2315542E+2 3.5447211E-2 -3.179048E+4 -1.5132056E+2 7.4989763E+5 + #References = LogK/DGf: 01per/hef; DHf/DHr: Internal calculation; S°: 97cro; V°: Default value; + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +2.000Pb+2 + 1.000H2O = Pb2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -7.180 + #References = LogK/DGf: 99lot/och; + #References = LogK/DGf: 99lot/och; V°: Default value; + +4.000Pb+2 + 4.000H2O = Pb4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -20.629 + delta_h 82.037 #kJ/mol #Internal calculation + -analytic 1.239277E+3 1.7918943E-1 -7.1832869E+4 -4.5043386E+2 3.7483522E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +6.000Pb+2 + 8.000H2O = Pb6(OH)8+4 + 8.000H+ + -llnl_gamma 11.6 + log_k -42.677 + delta_h 192.157 #kJ/mol #Internal calculation + -analytic 1.8703337E+3 2.6255071E-1 -1.1146481E+5 -6.7865283E+2 5.4977346E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.735 + delta_h 95.026 #kJ/mol #Internal calculation + -analytic 3.5533474E+2 5.2767349E-2 -2.015591E+4 -1.2948412E+2 4.6230102E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Pb+2 = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 + delta_h 4.318 #kJ/mol #Internal calculation + -analytic 8.6382261E+2 1.4020235E-1 -4.7427426E+4 -3.1399197E+2 2.8304634E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Pb+2 = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 + delta_h 7.948 #kJ/mol #Internal calculation + -analytic 1.542624E+3 2.4867269E-1 -8.4545842E+4 -5.6074298E+2 5.0068672E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Pb+2 = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 + delta_h 7.811 #kJ/mol #Internal calculation + -analytic 1.7730074E+3 2.8656961E-1 -9.7270496E+4 -6.4482215E+2 5.7833213E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Pb+2 = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 + delta_h 1.324 #kJ/mol #Internal calculation + -analytic 1.7059952E+3 2.7716813E-1 -9.3612905E+4 -6.2096366E+2 5.625213E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Pb+2 = PbF+ + -llnl_gamma 4.1 + log_k 2.270 + delta_h -4.055 #kJ/mol #Internal calculation + -analytic 8.713746E+2 1.3980171E-1 -4.7875425E+4 -3.1641945E+2 2.9110628E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000F- + 1.000Pb+2 = PbF2 + -llnl_gamma 3.4 + log_k 3.010 + delta_h -8.880 #kJ/mol #Internal calculation + -analytic 1.7070384E+3 2.7307904E-1 -9.3362629E+4 -6.2056635E+2 5.6219623E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Pb+2 = PbH2AsO3+ + -llnl_gamma 4.1 + log_k 5.172 + delta_h -20.319 #kJ/mol #Internal calculation + -analytic 7.3145603E+2 1.1407873E-1 -3.7319759E+4 -2.6618318E+2 2.0914473E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Pb+2 = PbH2AsO4+ + -llnl_gamma 4.1 + log_k 1.534 + delta_h 6.559 #kJ/mol #Internal calculation + -analytic 9.3632677E+2 1.4861299E-1 -5.207374E+4 -3.3932581E+2 3.1285417E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Pb+2 = PbH2PO4+ + -llnl_gamma 4.1 + log_k -1.500 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.166 + delta_h 11.030 #kJ/mol #Internal calculation + -analytic 8.6079856E+2 1.3564372E-1 -4.6327577E+4 -3.1465555E+2 2.5397795E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Pb+2 = PbHCO3+ + -llnl_gamma 4.1 + log_k 3.443 + #References = LogK/DGf: 89mar/smi; + #References = LogK/DGf: 89mar/smi; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = PbHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.105 + #References = LogK/DGf: 72anri, 76smi/mar; + #References = LogK/DGf: 72anri, 76smi/mar; V°: Default value; + +1.000Pb+2 + 1.000H2O = PbO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.950 + delta_h 97.823 #kJ/mol #Internal calculation + -analytic 1.6034879E+2 2.4525912E-2 -1.0990386E+4 -5.9908315E+1 4.3582989E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 1.000H2O = PbOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.510 + delta_h 4.021 #kJ/mol #Internal calculation + -analytic 6.3009541E+1 8.0294244E-3 -3.0296716E+3 -2.5513203E+1 3.3702106E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Pb+2 = PbP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.478 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000Pb+2 + 1.000SO4-2 = PbSO4 + -llnl_gamma 3.4 + log_k 2.820 + delta_h 6.860 #kJ/mol #Internal calculation + -analytic 1.7031678E+3 2.6612858E-1 -9.4494186E+4 -6.168295E+2 5.6487689E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.543 + delta_h 13.311 #kJ/mol #98sas/sho + -analytic 1.8328034E+3 2.8730619E-1 -1.0245546E+5 -6.6270592E+2 6.1815486E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 3.000SO4-2 = Pd(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.330 + delta_h 22.791 #kJ/mol #98sas/sho + -analytic 2.003922E+3 3.1049E-1 -1.1510777E+5 -7.2128973E+2 7.1731075E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pd+2 = PdCl+ + -llnl_gamma 4.1 + log_k 6.112 + delta_h -30.306 #kJ/mol #98sas/sho + -analytic 8.1839102E+2 1.3409427E-1 -4.3615188E+4 -2.9786761E+2 2.7628651E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pd+2 = PdCl2 + -llnl_gamma 3.4 + log_k 10.728 + delta_h -63.428 #kJ/mol #98sas/sho + -analytic 1.6134857E+3 2.6312736E-1 -8.5772785E+4 -5.8779223E+2 5.4161121E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pd+2 = PdCl3- + -llnl_gamma 3.6 + log_k 13.138 + delta_h -96.181 #kJ/mol #98sas/sho + -analytic 1.6089602E+3 2.6370322E-1 -8.5838371E+4 -5.8634303E+2 5.71817E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pd+2 = PdCl4-2 + -llnl_gamma 4.7 + log_k 15.138 + delta_h -142.184 #kJ/mol #98sas/sho + -analytic 1.5764881E+3 2.5922383E-1 -8.3561047E+4 -5.7571264E+2 5.8839455E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdO + 2.000H+ + -llnl_gamma 3.4 + log_k -2.182 + delta_h 6.074 #kJ/mol #98sas/sho + -analytic 2.6894351E+2 4.4303894E-2 -1.3156672E+4 -9.9694179E+1 5.759613E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.988 + delta_h 6.864 #kJ/mol #98sas/sho + -analytic 1.7819067E+2 2.7741691E-2 -9.7512242E+3 -6.4881145E+1 5.1561571E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000SO4-2 = PdSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 5.546 #kJ/mol #98sas/sho + -analytic 1.6703525E+3 2.6532462E-1 -9.0413635E+4 -6.0720933E+2 5.223936E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000F- + 1.000H2PO4- = PO3F-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.180 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = PO4-3 + 2.000H+ + -llnl_gamma 4.0 + log_k -19.560 + delta_h 18.200 #kJ/mol #89cox/wag + -analytic -1.4841661E+3 -2.403801E-1 8.1179902E+4 5.3408286E+2 -5.116392E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Pr+3 = PrCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.599 #kJ/mol #95haa/sho + -analytic 8.2254676E+2 1.3444003E-1 -4.61668E+4 -2.9856961E+2 2.7847004E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Pr+3 = PrCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.070 #kJ/mol #95haa/sho + -analytic 1.5750521E+3 2.5636087E-1 -8.640606E+4 -5.7323784E+2 5.0506311E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Pr+3 = PrCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.109 #kJ/mol #95haa/sho + -analytic 2.2754534E+3 3.6890787E-1 -1.2146797E+5 -8.306082E+2 6.8417122E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Pr+3 = PrCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -4.157 #kJ/mol #95haa/sho + -analytic 1.7182161E+3 2.9070316E-1 -8.5507738E+4 -6.3375482E+2 4.3909277E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.756 + delta_h -3.380 #kJ/mol #95haa/sho + -analytic 7.2138626E+2 1.1758392E-1 -3.6202894E+4 -2.6611833E+2 1.8416958E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Pr+3 = PrF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.448 #kJ/mol #95haa/sho + -analytic 9.1398788E+2 1.4748959E-1 -5.1312825E+4 -3.2975399E+2 3.0542718E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Pr+3 = PrF2+ + -llnl_gamma 4.1 + log_k 7.424 + delta_h 14.875 #kJ/mol #95haa/sho + -analytic 1.7346648E+3 2.7829632E-1 -9.4856916E+4 -6.2835263E+2 5.57848E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Pr+3 = PrF3 + -llnl_gamma 3.4 + log_k 9.780 + delta_h -6.684 #kJ/mol #95haa/sho + -analytic 2.5235027E+3 4.0409891E-1 -1.3413726E+5 -9.1766238E+2 7.6794967E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Pr+3 = PrF4- + -llnl_gamma 3.6 + log_k 11.697 + delta_h -47.314 #kJ/mol #95haa/sho + -analytic 2.4722098E+3 3.9032688E-1 -1.2770305E+5 -9.0092669E+2 7.1748958E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Pr+3 = PrH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -6.015 #kJ/mol #95haa/sho + -analytic 8.5579502E+2 1.3661585E-1 -4.8693192E+4 -3.10067E+2 3.1303306E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h -13.317 #kJ/mol #95haa/sho + -analytic 8.4632289E+2 1.3502981E-1 -4.7807723E+4 -3.0679399E+2 3.0973294E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Pr+3 = PrNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -27.588 #kJ/mol #95haa/sho + -analytic 7.8435651E+2 1.2461456E-1 -4.3847358E+4 -2.8544941E+2 2.8921439E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.282 + delta_h 155.136 #kJ/mol #95haa/sho + -analytic 2.1505188E+2 3.4941731E-2 -1.5395073E+4 -7.747595E+1 5.2658598E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.570 + delta_h 281.272 #kJ/mol #95haa/sho + -analytic -2.1156529E+2 -3.7236822E-2 2.7251464E+3 7.829187E+1 -1.5797207E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.575 + delta_h 230.986 #kJ/mol #95haa/sho + -analytic 2.0346398E+2 2.8379542E-2 -1.498398E+4 -7.3311633E+1 -6.079409E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.266 + delta_h 83.714 #kJ/mol #95haa/sho + -analytic 1.568605E+2 2.4159485E-2 -1.1569421E+4 -5.5430282E+1 3.2291166E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000SO4-2 = PrSO4+ + -llnl_gamma 4.1 + log_k -3.607 + delta_h 61.106 #kJ/mol #95haa/sho + -analytic 1.6468349E+3 2.6102645E-1 -9.1474867E+4 -5.9754798E+2 5.078874E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pt+2 + 2.000SO4-2 = Pt(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.858 + delta_h 11.138 #kJ/mol #98sas/sho + -analytic 1.825619E+3 2.8625926E-1 -1.0194747E+5 -6.6013311E+2 6.1585846E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 3.000SO4-2 = Pt(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.242 + delta_h 22.544 #kJ/mol #98sas/sho + -analytic 1.9956647E+3 3.0926635E-1 -1.1461914E+5 -7.1836382E+2 7.1424764E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pt+2 = PtCl+ + -llnl_gamma 4.1 + log_k 8.692 + delta_h -45.782 #kJ/mol #98sas/sho + -analytic 8.136846E+2 1.3336916E-1 -4.2478118E+4 -2.9625189E+2 2.7354002E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pt+2 = PtCl2 + -llnl_gamma 3.4 + log_k 15.515 + delta_h -92.745 #kJ/mol #98sas/sho + -analytic 1.6086651E+3 2.6251481E-1 -8.3744569E+4 -5.8633828E+2 5.3618285E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pt+2 = PtCl3- + -llnl_gamma 3.6 + log_k 18.526 + delta_h -130.801 #kJ/mol #98sas/sho + -analytic 1.5878969E+3 2.6017188E-1 -8.2562704E+4 -5.7909542E+2 5.5922413E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pt+2 = PtCl4-2 + -llnl_gamma 4.7 + log_k 20.057 + delta_h -177.245 #kJ/mol #98sas/sho + -analytic 1.5484326E+3 2.5438399E-1 -7.9703614E+4 -5.662E+2 5.7008799E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtO + 2.000H+ + -llnl_gamma 3.4 + log_k 4.437 + delta_h -32.955 #kJ/mol #98sas/sho + -analytic 2.8023516E+2 4.6356445E-2 -1.1971125E+4 -1.037808E+2 6.5162285E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.465 + delta_h -13.841 #kJ/mol #98sas/sho + -analytic 1.8597453E+2 2.89547E-2 -9.3880305E+3 -6.7592535E+1 5.8654615E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000SO4-2 = PtSO4 + -llnl_gamma 3.4 + log_k 2.990 + delta_h 2.368 #kJ/mol #98sas/sho + -analytic 1.6713406E+3 2.6568597E-1 -9.0259829E+4 -6.0764518E+2 5.2221456E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.217 + delta_h 13.931 #kJ/mol #97sve/sho + -analytic 6.4939177E+2 1.0250026E-1 -3.5678839E+4 -2.3605365E+2 2.0087942E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -0.947 + delta_h 13.180 #kJ/mol #97sve/sho + -analytic 6.4893651E+2 1.0345519E-1 -3.5314004E+4 -2.3619336E+2 1.9698919E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 1.000 + delta_h 1.899 #kJ/mol #97sve/sho + -analytic 7.2299104E+2 1.1414147E-1 -3.8880808E+4 -2.6290537E+2 2.2158284E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.960 + delta_h 7.975 #kJ/mol #97sve/sho + -analytic 5.9916632E+2 9.5931446E-2 -3.2538042E+4 -2.1835691E+2 1.8413876E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Rb+ + 1.000H2O = RbOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.204 + delta_h 64.213 #kJ/mol #97asho/sas + -analytic 5.1747365E-1 -3.1864225E-3 -1.8801903E+3 -1.6746387E+0 -2.9523567E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+3 + 2.000SO4-2 = Rh(SO4)2- + -llnl_gamma 3.6 + log_k 2.131 + delta_h 67.868 #kJ/mol #98sas/sho + -analytic 2.551319E+3 4.0341267E-1 -1.4205388E+5 -9.2337766E+2 8.1624977E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 2.000SO4-2 = Rh(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.513 + delta_h 12.231 #kJ/mol #98sas/sho + -analytic 1.8025014E+3 2.8181344E-1 -1.0096726E+5 -6.5150893E+2 6.1115526E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 3.000SO4-2 = Rh(SO4)3-3 + -llnl_gamma 6.7 + log_k 1.969 + delta_h 108.811 #kJ/mol #98sas/sho + -analytic 2.7847276E+3 4.3682983E-1 -1.5921351E+5 -1.0036951E+3 9.2967665E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 3.000SO4-2 = Rh(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.110 + delta_h 22.050 #kJ/mol #98sas/sho + -analytic 1.973948E+3 3.0504126E-1 -1.1363556E+5 -7.1027158E+2 7.099959E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+2 = RhCl+ + -llnl_gamma 4.1 + log_k -0.207 + delta_h 3.515 #kJ/mol #98sas/sho + -analytic 7.9942463E+2 1.3016858E-1 -4.4359067E+4 -2.9095129E+2 2.6916905E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+3 = RhCl+2 + -llnl_gamma 5.7 + log_k 2.022 + delta_h -0.348 #kJ/mol #98sas/sho + -analytic 8.3283361E+2 1.3629397E-1 -4.66684E+4 -3.0224381E+2 2.9300334E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+3 = RhCl2+ + -llnl_gamma 4.1 + log_k 3.303 + delta_h -11.813 #kJ/mol #98sas/sho + -analytic 1.6310717E+3 2.6554033E-1 -8.9751306E+4 -5.9332801E+2 5.5326626E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+2 = RhCl2 + -llnl_gamma 3.4 + log_k -0.773 + delta_h -3.394 #kJ/mol #98sas/sho + -analytic 1.5927413E+3 2.5933664E-1 -8.7318436E+4 -5.8080917E+2 5.2631047E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+3 = RhCl3 + -llnl_gamma 3.4 + log_k 3.338 + delta_h -32.382 #kJ/mol #98sas/sho + -analytic 2.366619E+3 3.8725125E-1 -1.2704145E+5 -8.6423353E+2 7.6313997E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+2 = RhCl3- + -llnl_gamma 3.6 + log_k -2.093 + delta_h -20.215 #kJ/mol #98sas/sho + -analytic 1.5502432E+3 2.5286251E-1 -8.5900495E+4 -5.6587094E+2 5.3864897E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+3 = RhCl4- + -llnl_gamma 3.6 + log_k 3.300 + delta_h -72.492 #kJ/mol #98sas/sho + -analytic 2.3207399E+3 3.7507528E-1 -1.2284848E+5 -8.4908994E+2 7.4479454E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+2 = RhCl4-2 + -llnl_gamma 4.7 + log_k -3.297 + delta_h -56.417 #kJ/mol #98sas/sho + -analytic 1.4969207E+3 2.4443621E-1 -8.2504138E+4 -5.4840384E+2 5.3881494E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.400 + delta_h 75.962 #kJ/mol #98sas/sho + -analytic 2.2483762E+2 3.667892E-2 -1.3279613E+4 -8.0884344E+1 3.1195009E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.948 + delta_h 81.032 #kJ/mol #98sas/sho + -analytic 2.918108E+2 4.7802055E-2 -1.9189086E+4 -1.0768961E+2 7.8405239E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.834 + delta_h 43.198 #kJ/mol #98sas/sho + -analytic 1.9955285E+2 3.0147506E-2 -1.382324E+4 -7.2042752E+1 7.3365394E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.498 + delta_h 42.178 #kJ/mol #98sas/sho + -analytic 1.7459634E+2 2.7147056E-2 -1.1659E+4 -6.1672037E+1 5.7958425E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000SO4-2 = RhSO4+ + -llnl_gamma 4.1 + log_k 1.560 + delta_h 31.110 #kJ/mol #98sas/sho + -analytic 1.6670695E+3 2.6422071E-1 -9.1392594E+4 -6.0470485E+2 5.204568E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000SO4-2 = RhSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 4.798 #kJ/mol #98sas/sho + -analytic 1.6662284E+3 2.643244E-1 -9.0242681E+4 -6.0564173E+2 5.221268E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 2.000SO4-2 = Ru(SO4)2- + -llnl_gamma 3.6 + log_k 2.710 + delta_h 64.563 #kJ/mol #98sas/sho + -analytic 2.5456562E+3 4.0235895E-1 -1.4128764E+5 -9.2146744E+2 8.0966633E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 2.000SO4-2 = Ru(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.147 + delta_h 14.572 #kJ/mol #98sas/sho + -analytic 1.8095702E+3 2.8292532E-1 -1.0145972E+5 -6.5407292E+2 6.1319394E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 3.000SO4-2 = Ru(SO4)3-3 + -llnl_gamma 6.7 + log_k 2.328 + delta_h 106.761 #kJ/mol #98sas/sho + -analytic 2.7805071E+3 4.3599372E-1 -1.5859115E+5 -1.0023081E+3 9.2353812E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 3.000SO4-2 = Ru(SO4)3-4 + -llnl_gamma 9.6 + log_k 5.304 + delta_h 27.151 #kJ/mol #98sas/sho + -analytic 1.9783349E+3 3.0571876E-1 -1.1412926E+5 -7.1183982E+2 7.1125138E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+2 = RuCl+ + -llnl_gamma 4.1 + log_k -0.493 + delta_h 5.645 #kJ/mol #98sas/sho + -analytic 8.0086052E+2 1.3040448E-1 -4.4592224E+4 -2.9141572E+2 2.7040583E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+3 = RuCl+2 + -llnl_gamma 5.7 + log_k 2.183 + delta_h -1.019 #kJ/mol #98sas/sho + -analytic 8.4566243E+2 1.3854465E-1 -4.7776586E+4 -3.0665709E+2 3.0454742E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+3 = RuCl2+ + -llnl_gamma 4.1 + log_k 3.779 + delta_h -14.033 #kJ/mol #98sas/sho + -analytic 1.6644313E+3 2.7146021E-1 -9.2650933E+4 -6.0479864E+2 5.8402814E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+2 = RuCl2 + -llnl_gamma 3.4 + log_k -1.293 + delta_h 0.824 #kJ/mol #98sas/sho + -analytic 1.595528E+3 2.5972204E-1 -8.7828475E+4 -5.816473E+2 5.295329E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+3 = RuCl3 + -llnl_gamma 3.4 + log_k 4.335 + delta_h -37.199 #kJ/mol #98sas/sho + -analytic 2.4332648E+3 3.988706E-1 -1.3271343E+5 -8.8718544E+2 8.2273139E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+2 = RuCl3- + -llnl_gamma 3.6 + log_k -2.790 + delta_h -13.870 #kJ/mol #98sas/sho + -analytic 1.55914E+3 2.544506E-1 -8.6909863E+4 -5.6886442E+2 5.4510262E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+3 = RuCl4- + -llnl_gamma 3.6 + log_k 4.194 + delta_h -75.975 #kJ/mol #98sas/sho + -analytic 2.42266E+3 3.9315121E-1 -1.3187021E+5 -8.8413287E+2 8.3862363E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+2 = RuCl4-2 + -llnl_gamma 4.7 + log_k -4.140 + delta_h -47.364 #kJ/mol #98sas/sho + -analytic 1.5103672E+3 2.468895E-1 -8.4008102E+4 -5.528902E+2 5.4881187E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000Cl- + 1.000Ru+3 = RuCl5-2 + -llnl_gamma 4.7 + log_k 3.907 + delta_h -165.659 #kJ/mol #98sas/sho + -analytic 2.4406041E+3 3.9395351E-1 -1.3121619E+5 -8.9436672E+2 8.8003754E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +6.000Cl- + 1.000Ru+3 = RuCl6-3 + -llnl_gamma 6.7 + log_k 3.525 + delta_h -265.789 #kJ/mol #98sas/sho + -analytic 2.398678E+3 3.8299788E-1 -1.242379E+5 -8.8470795E+2 8.5785524E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.509 + delta_h 65.666 #kJ/mol #98sas/sho + -analytic 2.1053454E+2 3.4339559E-2 -1.1504754E+4 -7.5918756E+1 1.9210195E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.399 + delta_h 78.642 #kJ/mol #98sas/sho + -analytic 2.8502004E+2 4.6597664E-2 -1.8545838E+4 -1.0524041E+2 7.3798215E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.555 + delta_h 42.231 #kJ/mol #98sas/sho + -analytic 1.9064829E+2 2.88222E-2 -1.3104526E+4 -6.888978E+1 6.7728052E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.234 + delta_h 40.921 #kJ/mol #98sas/sho + -analytic 1.6252471E+2 2.5115178E-2 -1.0499562E+4 -5.7513454E+1 4.6956955E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000SO4-2 = RuSO4+ + -llnl_gamma 4.1 + log_k 2.066 + delta_h 28.223 #kJ/mol #98sas/sho + -analytic 1.6578068E+3 2.6264554E-1 -9.0448177E+4 -6.0149528E+2 5.1271119E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000SO4-2 = RuSO4 + -llnl_gamma 3.4 + log_k 2.403 + delta_h 5.341 #kJ/mol #98sas/sho + -analytic 1.6653938E+3 2.6410378E-1 -9.0244049E+4 -6.053037E+2 5.2208407E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000HS- = S-2 + 1.000H+ + -llnl_gamma 5.0 + log_k -17.100 + delta_h 73.277 #kJ/mol #Internal calculation + -analytic 7.5990924E+2 1.0332456E-1 -4.4624166E+4 -2.7565023E+2 2.1275102E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.500HS- + 0.250S2O3-2 = S2-2 + 0.750H2O + -llnl_gamma 4.7 + log_k -3.333 + delta_h 8.189 #kJ/mol #04chi + -analytic -5.0808391E+1 -5.7939636E-3 2.6885856E+3 1.7194332E+1 -2.0986896E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.000SO3-2 + 2.000H+ = S2O5-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 12.850 + delta_h 2.605 #kJ/mol #Internal calculation + -analytic 1.4609098E+3 2.3526643E-1 -8.090417E+4 -5.2657763E+2 4.9896902E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +2.000HS- + 0.500S2O3-2 + 1.000H+ = S3-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 7.903 + delta_h -44.062 #kJ/mol #04chi + -analytic 6.4105216E+2 1.0610644E-1 -3.2939051E+4 -2.3376269E+2 2.144492E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O4-2 + 1.000SO3-2 + 2.000H+ = S3O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 18.881 + delta_h -68.607 #kJ/mol #97asho/sas + -analytic 1.4125857E+3 2.2730359E-1 -7.4567136E+4 -5.1132411E+2 4.7880078E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.500HS- + 0.750S2O3-2 + 2.000H+ = S4-2 + 2.250H2O + -llnl_gamma 4.7 + log_k 18.036 + delta_h -90.143 #kJ/mol #04chi + -analytic 1.3325896E+3 2.1804958E-1 -6.8851089E+4 -4.8463888E+2 4.4953752E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O3-2 + 1.000S2O4-2 + 2.000H+ = S4O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 27.056 + delta_h -104.283 #kJ/mol #97asho/sas + -analytic 1.509226E+3 2.4211391E-1 -7.8114083E+4 -5.4560243E+2 5.1288867E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000HS- + 1.000S2O3-2 + 3.000H+ = S5-2 + 3.000H2O + -llnl_gamma 4.7 + log_k 27.949 + delta_h -134.964 #kJ/mol #04chi + -analytic 2.027203E+3 3.3042854E-1 -1.0499647E+5 -7.366256E+2 6.8555421E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.500S2O3-2 + 3.000H+ = S5O6-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 0.871 + delta_h 26.266 #kJ/mol #97asho/sas + -analytic 2.1005465E+3 3.3737902E-1 -1.1779345E+5 -7.6187185E+2 7.1131185E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 2.000H+ = Sb2S4-2 + 6.000H2O + -llnl_gamma 4.7 + log_k 43.519 + delta_h -258.255 #kJ/mol #Internal calculation + -analytic 1.1425624E+3 2.0226605E-1 -4.4375611E+4 -4.2266863E+2 3.1427329E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CN- + 0.500HS- + 0.250S2O3-2 + 1.000H+ = SCN- + 0.750H2O + -llnl_gamma 3.5 + log_k 23.306 + delta_h -117.402 #kJ/mol #97asho/sas + -analytic 7.1893928E+2 1.1608779E-1 -3.3663289E+4 -2.6057297E+2 2.4386067E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.732 + delta_h 106.303 #kJ/mol #97asho/sas + -analytic 1.8771228E+2 3.0715425E-2 -1.0976497E+4 -6.8152772E+1 -1.0201253E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 2.000H2O = ScO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -25.989 + delta_h 206.682 #kJ/mol #97asho/sas + -analytic -2.3820422E+2 -4.1309483E-2 7.3527354E+3 8.7856356E+1 -1.5577674E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.308 + delta_h 60.247 #kJ/mol #97asho/sas + -analytic 1.3842768E+2 2.1384803E-2 -8.6113214E+3 -4.925553E+1 1.4670462E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 0.750HSe- + 0.250SeO4-2 + 1.250H+ = SeCN- + 1.000H2O + -llnl_gamma 3.6 + log_k 43.890 + delta_h -221.410 #kJ/mol #97asho/sas + -analytic 9.452807E+2 1.5128321E-1 -4.0871323E+4 -3.4175692E+2 3.2217591E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +6.000F- + 1.000SO4-2 + 8.000H+ = SF6 + 4.000H2O + -llnl_gamma 3.4 + log_k -70.065 + delta_h 548.922 #kJ/mol #01sch/sho + -analytic 6.0803233E+3 9.6429773E-1 -3.7059279E+5 -2.1964555E+3 2.1340358E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +2.000H4SiO4 = Si2O2(OH)5- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -8.500 + delta_h 21.714 #kJ/mol #Internal calculation + -analytic 1.601384E+2 2.2967889E-2 -6.9307816E+3 -6.1445436E+1 -1.7592628E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +2.000H4SiO4 = Si2O3(OH)4-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -19.400 + delta_h 57.128 #kJ/mol #Internal calculation + -analytic 2.4483144E+2 2.2967889E-2 -1.2759796E+4 -9.2176672E+1 -1.7592628E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O5(OH)5-3 + 2.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.401 + delta_h 87.404 #kJ/mol #Internal calculation + -analytic 3.7867599E+2 3.6141463E-2 -1.9849346E+4 -1.4240552E+2 8.5342353E+3 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O6(OH)3-3 + 3.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.401 + delta_h 87.404 #kJ/mol #Internal calculation + -analytic 4.0153365E+2 3.9520722E-2 -2.108976E+4 -1.5068655E+2 7.8380589E+4 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O12H4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.201 + delta_h 116.539 #kJ/mol #Internal calculation + -analytic 5.353782E+2 5.2694296E-2 -2.811968E+4 -2.0091539E+2 1.0450745E+5 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O6(OH)6-2 + 4.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -15.201 + delta_h 33.154 #kJ/mol #Internal calculation + -analytic 3.659921E+2 5.2694296E-2 -1.5805722E+4 -1.3945292E+2 1.0450745E+5 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O7(OH)6-4 + 3.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.101 + delta_h 115.968 #kJ/mol #Internal calculation + -analytic 5.1252054E+2 4.9315037E-2 -2.6849451E+4 -1.9263437E+2 3.4661098E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O8(OH)4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.101 + delta_h 115.968 #kJ/mol #Internal calculation + -analytic 5.353782E+2 5.2694296E-2 -2.8089865E+4 -2.0091539E+2 1.0450745E+5 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000H4SiO4 = Si6O15-6 + 9.000H2O + 6.000H+ + -llnl_gamma 4.5 + log_k -61.503 + delta_h 190.220 #kJ/mol #Internal calculation + -analytic 8.7164025E+2 8.9179221E-2 -4.6705767E+4 -3.2621617E+2 3.6630024E+5 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000F- + 1.000H4SiO4 + 4.000H+ = SiF6-2 + 4.000H2O + -llnl_gamma 4.7 + log_k 26.230 + delta_h -59.090 #kJ/mol #88sho/hel + -analytic 2.9934391E+3 4.815153E-1 -1.587155E+5 -1.0854045E+3 9.5404116E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 88sho/hel; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Cl- + 1.000Sm+3 = SmCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.474 #kJ/mol #95haa/sho + -analytic 8.1417583E+2 1.3280258E-1 -4.5595045E+4 -2.9554718E+2 2.7369344E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Sm+3 = SmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.990 #kJ/mol #95haa/sho + -analytic 1.5580755E+3 2.5323144E-1 -8.5086474E+4 -5.67261E+2 4.928058E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Sm+3 = SmCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 13.779 #kJ/mol #95haa/sho + -analytic 2.2472217E+3 3.6383443E-1 -1.1911355E+5 -8.2077824E+2 6.6150902E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Sm+3 = SmCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -5.236 #kJ/mol #95haa/sho + -analytic 1.6568872E+3 2.8048624E-1 -8.0746942E+4 -6.1229656E+2 3.9675208E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.462 + delta_h -5.178 #kJ/mol #95haa/sho + -analytic 7.183597E+2 1.1692218E-1 -3.5990243E+4 -2.64966E+2 1.8374698E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Sm+3 = SmF+2 + -llnl_gamma 5.7 + log_k 4.409 + delta_h 22.985 #kJ/mol #95haa/sho + -analytic 9.0555003E+2 1.4583404E-1 -5.0713933E+4 -3.2667713E+2 3.0059032E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Sm+3 = SmF2+ + -llnl_gamma 4.1 + log_k 7.718 + delta_h 13.451 #kJ/mol #95haa/sho + -analytic 1.7179557E+3 2.7518278E-1 -9.3475565E+4 -6.2242385E+2 5.4564423E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Sm+3 = SmF3 + -llnl_gamma 3.4 + log_k 10.147 + delta_h -8.776 #kJ/mol #95haa/sho + -analytic 2.4954036E+3 3.9902558E-1 -1.3169091E+5 -9.078329E+2 7.4528808E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Sm+3 = SmF4- + -llnl_gamma 3.6 + log_k 12.137 + delta_h -50.074 #kJ/mol #95haa/sho + -analytic 2.0120174E+3 3.2837719E-1 -9.9124744E+4 -7.3741492E+2 5.2771225E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Sm+3 = SmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -5.553 #kJ/mol #95haa/sho + -analytic 8.469815E+2 1.3486836E-1 -4.8141097E+4 -3.0688495E+2 3.0825426E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 8.851 #kJ/mol #95haa/sho + -analytic 8.6053979E+2 1.37448E-1 -4.9163484E+4 -3.1096544E+2 3.0781942E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Sm+3 = SmNO3+2 + -llnl_gamma 5.7 + log_k 0.801 + delta_h -29.298 #kJ/mol #95haa/sho + -analytic 7.7581105E+2 1.2291034E-1 -4.3203226E+4 -2.8239324E+2 2.8456925E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.476 + delta_h 150.160 #kJ/mol #95haa/sho + -analytic 2.1723031E+2 3.5096449E-2 -1.5517824E+4 -7.8097469E+1 9.9892946E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -35.005 + delta_h 266.129 #kJ/mol #95haa/sho + -analytic -2.0144743E+2 -3.5964054E-2 2.6216666E+3 7.4845743E+1 -1.4959409E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.915 + delta_h 226.722 #kJ/mol #95haa/sho + -analytic 3.2264693E+2 4.8800504E-2 -2.1330832E+4 -1.1692234E+2 -2.0013885E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.973 + delta_h 81.791 #kJ/mol #95haa/sho + -analytic 1.604726E+2 2.4561137E-2 -1.1909836E+4 -5.6581066E+1 3.7186057E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Sm+3 = SmSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.890 #kJ/mol #95haa/sho + -analytic 1.6441727E+3 2.6039619E-1 -8.9216864E+4 -5.9647906E+2 5.075477E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sn+2 + 1.000H2O = SnO + 2.000H+ + -llnl_gamma 3.4 + log_k -7.072 + delta_h 42.963 #kJ/mol #97asho/sas + -analytic 1.9003412E+2 2.9470557E-2 -1.0300215E+4 -7.0305864E+1 2.3307576E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 + 1.000H2O = SnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.407 + delta_h 27.532 #kJ/mol #97asho/sas + -analytic 1.5185251E+2 2.26432E-2 -8.6556514E+3 -5.515485E+1 3.1095711E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Sr+2 = Sr(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -7.522 + delta_h 36.523 #kJ/mol #Internal calculation + -analytic 7.1800764E+2 1.1713203E-1 -3.8145718E+4 -2.6405068E+2 1.8547892E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Sr+2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 1.180 + delta_h 25.315 #kJ/mol #Internal calculation + -analytic 9.6006291E+2 1.5199542E-1 -5.5122473E+4 -3.4633219E+2 3.3475266E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 95sho/kor; V°: 95sho/kor; + +1.000H2AsO4- + 1.000Sr+2 = SrAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.586 + delta_h 106.774 #kJ/mol #Internal calculation + -analytic 3.0904863E+2 4.4557984E-2 -1.8324214E+4 -1.1237079E+2 3.1953453E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Sr+2 = SrCl+ + -llnl_gamma 4.1 + log_k -0.230 + delta_h 7.551 #kJ/mol #Internal calculation + -analytic 8.1483398E+2 1.3239255E-1 -4.5357313E+4 -2.963007E+2 2.7351726E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Sr+2 = SrF+ + -llnl_gamma 4.1 + log_k 0.174 + delta_h 4.780 #kJ/mol #97sve/sho + -analytic 8.549729E+2 1.3681732E-1 -4.7790892E+4 -3.1037473E+2 2.9070099E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Sr+2 = SrH2AsO3+ + -llnl_gamma 4.1 + log_k 0.399 + delta_h 0.626 #kJ/mol #Internal calculation + -analytic 6.6325279E+2 1.0241162E-1 -3.4997932E+4 -2.4144609E+2 1.9057574E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Sr+2 = SrH2AsO4+ + -llnl_gamma 4.1 + log_k 0.820 + delta_h 3.838 #kJ/mol #Internal calculation + -analytic 8.639698E+2 1.3631157E-1 -4.8294405E+4 -3.1311061E+2 2.9300089E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrH2PO4+ + -llnl_gamma 4.1 + log_k 0.830 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Sr+2 = SrHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.151 + delta_h 16.090 #kJ/mol #Internal calculation + -analytic 8.6810085E+2 1.3702965E-1 -4.6939884E+4 -3.1741842E+2 2.5566666E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.700 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Sr+2 + 1.000H2O = SrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.290 + delta_h 82.608 #kJ/mol #Internal calculation + -analytic 1.3925835E+2 2.0503061E-2 -1.0913316E+4 -5.0593077E+1 2.7838631E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Sr+2 = SrP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -12.410 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000H2PO4- + 1.000Sr+2 = SrPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.560 + #References = LogK/DGf: 96bou; + #References = LogK/DGf: 96bou; V°: Default value; + +1.000SO4-2 + 1.000Sr+2 = SrSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 7.029 #kJ/mol #06bla/ign + -analytic 1.7733534E+3 2.6670392E-1 -9.749797E+4 -6.4131673E+2 5.6300692E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tb+3 = TbCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.2636481E+2 1.3516859E-1 -4.6636167E+4 -2.9986384E+2 2.8440981E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tb+3 = TbCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.994 #kJ/mol #95haa/sho + -analytic 1.5907027E+3 2.592204E-1 -8.7918639E+4 -5.7868264E+2 5.2257141E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tb+3 = TbCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 10.206 #kJ/mol #95haa/sho + -analytic 2.3151289E+3 3.7630951E-1 -1.2477837E+5 -8.447025E+2 7.1928096E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tb+3 = TbCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -11.803 #kJ/mol #95haa/sho + -analytic 2.1704367E+3 3.5191379E-1 -1.1409893E+5 -7.9440799E+2 6.4180439E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.595 #kJ/mol #95haa/sho + -analytic 7.1212831E+2 1.1821708E-1 -3.5408797E+4 -2.6324867E+2 1.8124921E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tb+3 = TbF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 22.684 #kJ/mol #95haa/sho + -analytic 9.1896886E+2 1.484885E-1 -5.1773866E+4 -3.3134581E+2 3.1117157E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tb+3 = TbF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.020 #kJ/mol #95haa/sho + -analytic 1.7544768E+3 2.8187668E-1 -9.6470633E+4 -6.350988E+2 5.7591387E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tb+3 = TbF3 + -llnl_gamma 3.4 + log_k 10.807 + delta_h -11.918 #kJ/mol #95haa/sho + -analytic 2.5641193E+3 4.1150067E-1 -1.3737827E+5 -9.3175712E+2 8.0306002E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tb+3 = TbF4- + -llnl_gamma 3.6 + log_k 12.943 + delta_h -56.422 #kJ/mol #95haa/sho + -analytic 2.5515215E+3 4.0376241E-1 -1.3381147E+5 -9.2866045E+2 7.8008608E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tb+3 = TbH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.005 #kJ/mol #95haa/sho + -analytic 8.5978775E+2 1.3733185E-1 -4.9177828E+4 -3.1148232E+2 3.1926878E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h -14.557 #kJ/mol #95haa/sho + -analytic 8.5058122E+2 1.3578331E-1 -4.8298031E+4 -3.0831879E+2 3.1608553E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tb+3 = TbNO3+2 + -llnl_gamma 5.7 + log_k 0.508 + delta_h -31.242 #kJ/mol #95haa/sho + -analytic 7.8947978E+2 1.2540017E-1 -4.430973E+4 -2.8736954E+2 2.9630741E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.183 + delta_h 146.740 #kJ/mol #95haa/sho + -analytic 2.0816256E+2 3.3910407E-2 -1.4725197E+4 -7.5027614E+1 5.1884448E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.198 + delta_h 258.906 #kJ/mol #95haa/sho + -analytic -1.9759152E+2 -3.5265685E-2 2.5663792E+3 7.3395747E+1 -1.4501139E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.036 + delta_h 219.580 #kJ/mol #95haa/sho + -analytic 2.2033529E+2 3.2200812E-2 -1.5776727E+4 -7.9521389E+1 -4.6987081E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.827 + delta_h 79.582 #kJ/mol #95haa/sho + -analytic 1.547826E+2 2.3885736E-2 -1.1340663E+4 -5.4726702E+1 3.3100949E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tb+3 = TbSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.266 #kJ/mol #95haa/sho + -analytic 1.6378326E+3 2.5957663E-1 -8.8820607E+4 -5.9425471E+2 5.0533778E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tl+3 + 2.000H2O = Tl(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -1.569 + delta_h 59.815 #kJ/mol #Internal calculation + -analytic 4.276899E+2 6.2849603E-2 -2.3635778E+4 -1.5324922E+2 9.3179018E+5 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000SO4-2 = Tl(SO4)+ + -llnl_gamma 4.1 + log_k 4.380 + delta_h 11.958 #kJ/mol #Internal calculation + -analytic 1.8636088E+3 2.9458748E-1 -1.0166459E+5 -6.7594831E+2 5.9127165E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000Cl- = TlCl+2 + -llnl_gamma 5.7 + log_k 7.743 + delta_h -27.242 #kJ/mol #Internal calculation + -analytic 7.8251767E+2 1.2726102E-1 -4.0012323E+4 -2.8493738E+2 2.3595147E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Tl+ = TlCl + -llnl_gamma 3.4 + log_k 0.523 + delta_h -11.690 #kJ/mol #09xio + -analytic 6.4703688E+2 1.0349976E-1 -3.4122179E+4 -2.3650095E+2 1.9805354E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: 09xio; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+3 + 2.000Cl- = TlCl2+ + -llnl_gamma 4.1 + log_k 13.500 + delta_h -44.780 #kJ/mol #Internal calculation + -analytic 1.750453E+3 2.816997E-1 -9.1629414E+4 -6.3647215E+2 5.4486013E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 2.000Cl- = TlCl2- + -llnl_gamma 3.6 + log_k 0.003 + delta_h -17.850 #kJ/mol #82wag/eva + -analytic 1.3893312E+3 2.1764915E-1 -7.5784562E+4 -5.0568142E+2 4.5547295E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 3.000Cl- = TlCl3 + -llnl_gamma 3.4 + log_k 16.500 + delta_h -47.473 #kJ/mol #Internal calculation + -analytic 2.3934561E+3 3.8436306E-1 -1.2660392E+5 -8.695951E+2 7.5411857E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+3 + 4.000Cl- = TlCl4- + -llnl_gamma 3.6 + log_k 18.340 + delta_h -42.353 #kJ/mol #Internal calculation + -analytic 3.0366682E+3 4.8702642E-1 -1.6198657E+5 -1.102718E+3 9.6337701E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 1.000HCO3- = TlCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -8.170 + delta_h 11.100 #kJ/mol #17abla + -analytic 7.4259247E+2 1.0785127E-1 -4.1546607E+4 -2.7059371E+2 2.3108902E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Tl+ = TlF + -llnl_gamma 3.4 + log_k 0.100 + delta_h 7.510 #kJ/mol #Internal calculation + -analytic 7.2685203E+2 1.1460803E-1 -3.9447315E+4 -2.6421614E+2 2.2374603E+6 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+ + 1.000HCO3- = TlHCO3 + -llnl_gamma 3.4 + log_k 0.900 + delta_h 8.480 #kJ/mol #17abla + -analytic 6.9710431E+2 1.0785127E-1 -3.9001479E+4 -2.5199482E+2 2.3108902E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000HS- + 1.000Tl+ = TlHS + -llnl_gamma 3.4 + log_k 2.710 + delta_h 8.473 #kJ/mol #17abla + -analytic 7.5537387E+2 1.1564699E-1 -4.2183587E+4 -2.7228448E+2 2.497071E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 2.000H2O = TlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -14.999 + delta_h 155.556 #kJ/mol #Internal calculation + -analytic -2.5181581E+2 -4.4884683E-2 1.4153163E+4 9.1700236E+1 -2.1492104E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 1.000H2O = TlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -0.643 + delta_h 10.635 #kJ/mol #Internal calculation + -analytic 9.8777617E+1 1.4275663E-2 -4.2930168E+3 -3.6285945E+1 4.5243559E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2O = TlOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.310 + delta_h 58.236 #kJ/mol #Internal calculation + -analytic -1.0817025E+1 -5.1018864E-3 -1.0444619E+3 2.47141E+0 -3.185702E+5 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2PO4- = TlPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -16.020 + delta_h 3.600 #kJ/mol #17abla + -analytic 7.9859702E+2 1.093656E-1 -4.4043205E+4 -2.9325723E+2 2.3239556E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+ + 1.000SO4-2 = TlSO4- + -llnl_gamma 3.6 + log_k 1.380 + delta_h -0.840 #kJ/mol #82wag/eva + -analytic 1.5130977E+3 2.3053693E-1 -8.4059499E+4 -5.4758948E+2 5.0188448E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tm+3 = TmCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.021 #kJ/mol #95haa/sho + -analytic 8.2725632E+2 1.3522175E-1 -4.6781855E+4 -3.0014594E+2 2.8689264E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tm+3 = TmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.499 #kJ/mol #95haa/sho + -analytic 1.5966813E+3 2.6008996E-1 -8.84748E+4 -5.8078391E+2 5.2992244E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tm+3 = TmCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.216 #kJ/mol #95haa/sho + -analytic 2.3311354E+3 3.7940257E-1 -1.2591841E+5 -8.5061726E+2 7.3288759E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tm+3 = TmCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.411 #kJ/mol #95haa/sho + -analytic 2.1934665E+3 3.5555517E-1 -1.1596197E+5 -8.0269123E+2 6.6517968E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.096 + delta_h -9.266 #kJ/mol #95haa/sho + -analytic 7.3741418E+2 1.1985883E-1 -3.6824595E+4 -2.7200984E+2 1.8965307E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tm+3 = TmF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 23.594 #kJ/mol #95haa/sho + -analytic 9.2055759E+2 1.4875293E-1 -5.1992818E+4 -3.3175993E+2 3.1328809E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tm+3 = TmF2+ + -llnl_gamma 4.1 + log_k 8.451 + delta_h 12.511 #kJ/mol #95haa/sho + -analytic 1.762581E+3 2.8321851E-1 -9.7201588E+4 -6.3778056E+2 5.830526E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tm+3 = TmF3 + -llnl_gamma 3.4 + log_k 11.100 + delta_h -12.843 #kJ/mol #95haa/sho + -analytic 2.5811298E+3 4.145936E-1 -1.3873053E+5 -9.3767144E+2 8.1666603E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tm+3 = TmF4- + -llnl_gamma 3.6 + log_k 13.309 + delta_h -60.635 #kJ/mol #95haa/sho + -analytic 2.5968348E+3 4.1089632E-1 -1.3698788E+5 -9.4470499E+2 8.0925281E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tm+3 = TmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.6117111E+2 1.3741492E-1 -4.9286862E+4 -3.1200594E+2 3.2217149E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6648825E+2 1.387482E-1 -4.9876381E+4 -3.1307529E+2 3.1915913E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tm+3 = TmNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -34.060 #kJ/mol #95haa/sho + -analytic 7.9323793E+2 1.2571561E-1 -4.4605263E+4 -2.888348E+2 3.0049896E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.890 + delta_h 142.945 #kJ/mol #95haa/sho + -analytic 2.0545696E+2 3.3376845E-2 -1.4711688E+4 -7.3957503E+1 9.3189542E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.659 + delta_h 247.001 #kJ/mol #95haa/sho + -analytic -2.0085342E+2 -3.5879637E-2 2.6085707E+3 7.4866442E+1 -1.3431204E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.156 + delta_h 211.940 #kJ/mol #95haa/sho + -analytic 2.45708E+2 3.6308603E-2 -1.73663E+4 -8.8563737E+1 -2.9312229E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.680 + delta_h 77.123 #kJ/mol #95haa/sho + -analytic 1.5542484E+2 2.3881134E-2 -1.1537644E+4 -5.4868008E+1 3.7688406E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tm+3 = TmSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.684 #kJ/mol #95haa/sho + -analytic 1.6450215E+3 2.6061676E-1 -8.9241948E+4 -5.9684934E+2 5.0765906E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000U+4 + 1.000H2O = U(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.533 + delta_h 46.808 #kJ/mol #97bsho/sas + -analytic 1.4994368E+2 2.387185E-2 -9.5100277E+3 -5.2425834E+1 3.57955E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -12.701 + delta_h 130.982 #kJ/mol #97bsho/sas + -analytic 2.0886554E+2 3.383063E-2 -1.3271703E+4 -7.5398437E+1 -5.0777344E+4 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 1.000H2O = UO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -1.999 + delta_h 73.139 #kJ/mol #97bsho/sas + -analytic 2.0859076E+2 3.4819859E-2 -1.1122129E+4 -7.4710262E+1 1.0648873E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 2.000H2O = UO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -4.548 + delta_h 76.066 #kJ/mol #97bsho/sas + -analytic 5.4725996E+2 9.0640876E-2 -3.0028487E+4 -1.9888477E+2 1.245457E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO2OH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.210 + delta_h 43.313 #kJ/mol #97bsho/sas + -analytic 1.0031917E+2 1.6446281E-2 -5.9122732E+3 -3.6843066E+1 5.0064359E+4 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO2OH + 1.000H+ + -llnl_gamma 3.4 + log_k -18.155 + delta_h 72.918 #kJ/mol #97bsho/sas + -analytic 2.4094706E+2 3.7064053E-2 -1.8701958E+4 -8.839972E+1 1.0057097E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO3 + 2.000H+ + -llnl_gamma 3.4 + log_k -10.304 + delta_h 51.185 #kJ/mol #97bsho/sas + -analytic 2.0564115E+2 3.5316098E-2 -1.1430037E+4 -7.7304802E+1 2.7978288E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -36.480 + delta_h 170.532 #kJ/mol #97bsho/sas + -analytic -3.5272956E+2 -6.1588589E-2 7.3245496E+3 1.2870494E+2 -7.4903473E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = UO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -33.011 + delta_h 142.227 #kJ/mol #97bsho/sas + -analytic -1.0830094E+3 -1.7714535E-1 5.2803562E+4 3.9125126E+2 -3.7704336E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -6.177 + delta_h 73.411 #kJ/mol #97bsho/sas + -analytic 1.4477018E+2 2.2167814E-2 -9.8257942E+3 -5.1251545E+1 1.9713067E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000V+3 + 1.000H2O = VO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -6.214 + delta_h 89.338 #kJ/mol #97asho/sas + -analytic 1.8770925E+2 3.0762416E-2 -9.191893E+3 -6.8514039E+1 -2.4283861E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO2+ + 2.000H2O = VO4-3 + 4.000H+ + -llnl_gamma 6.7 + log_k -28.408 + delta_h 89.131 #kJ/mol #97asho/sas + -analytic -1.3114652E+3 -2.2432087E-1 5.8918005E+4 4.8012618E+2 -3.1747366E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+2 + 1.000H2O = VOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -6.507 + delta_h 34.502 #kJ/mol #97asho/sas + -analytic 2.0303204E+2 3.1037934E-2 -1.3814423E+4 -7.3280231E+1 7.882834E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+3 + 1.000H2O = VOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.256 + delta_h 47.409 #kJ/mol #97asho/sas + -analytic 1.2096157E+2 1.845495E-2 -6.4511051E+3 -4.3279191E+1 7.9506606E+2 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 + 1.000H2O = VOOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.628 + delta_h 29.107 #kJ/mol #97asho/sas + -analytic 1.2330351E+2 1.8146401E-2 -7.1321182E+3 -4.5523874E+1 1.9784396E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Yb+3 = YbCl+2 + -llnl_gamma 5.7 + log_k 0.333 + delta_h 13.785 #kJ/mol #95haa/sho + -analytic 8.2488423E+2 1.3489634E-1 -4.6522628E+4 -2.9931533E+2 2.835956E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Yb+3 = YbCl2+ + -llnl_gamma 4.1 + log_k -0.079 + delta_h 17.474 #kJ/mol #95haa/sho + -analytic 1.5878435E+3 2.5863557E-1 -8.7707501E+4 -5.776944E+2 5.2095498E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Yb+3 = YbCl3 + -llnl_gamma 3.4 + log_k -0.565 + delta_h 8.358 #kJ/mol #95haa/sho + -analytic 2.3001243E+3 3.7624264E-1 -1.238496E+5 -8.3980541E+2 7.1622904E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Yb+3 = YbCl4- + -llnl_gamma 3.6 + log_k -0.976 + delta_h -16.270 #kJ/mol #95haa/sho + -analytic 2.1638442E+3 3.5055953E-1 -1.1343596E+5 -7.9234149E+2 6.3757397E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -1.865 + delta_h -9.464 #kJ/mol #95haa/sho + -analytic 7.4106225E+2 1.2046266E-1 -3.7100486E+4 -2.7321439E+2 1.9240136E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Yb+3 = YbF+2 + -llnl_gamma 5.7 + log_k 5.006 + delta_h 23.066 #kJ/mol #95haa/sho + -analytic 9.1795409E+2 1.4835747E-1 -5.1674345E+4 -3.308834E+2 3.1010883E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Yb+3 = YbF2+ + -llnl_gamma 4.1 + log_k 8.609 + delta_h 11.983 #kJ/mol #95haa/sho + -analytic 1.7534876E+3 2.8169934E-1 -9.6314159E+4 -6.3465987E+2 5.7421677E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Yb+3 = YbF3 + -llnl_gamma 3.4 + log_k 11.331 + delta_h -13.539 #kJ/mol #95haa/sho + -analytic 2.5629877E+3 4.114338E-1 -1.3704775E+5 -9.3138904E+2 8.000081E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Yb+3 = YbF4- + -llnl_gamma 3.6 + log_k 13.541 + delta_h -60.458 #kJ/mol #95haa/sho + -analytic 2.5622312E+3 4.0508844E-1 -1.3402564E+5 -9.3263429E+2 7.8047796E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Yb+3 = YbH2PO4+2 + -llnl_gamma 5.7 + log_k 1.268 + delta_h -9.505 #kJ/mol #95haa/sho + -analytic 8.5853809E+2 1.370498E-1 -4.8983311E+4 -3.1106042E+2 3.1875313E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbHCO3+2 + -llnl_gamma 5.7 + log_k 2.014 + delta_h 5.195 #kJ/mol #95haa/sho + -analytic 8.6528139E+2 1.3862051E-1 -4.9643048E+4 -3.1266004E+2 3.1613912E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Yb+3 = YbNO3+2 + -llnl_gamma 5.7 + log_k 0.373 + delta_h -32.716 #kJ/mol #95haa/sho + -analytic 7.8981467E+2 1.2529386E-1 -4.4290871E+4 -2.87586E+2 2.9660968E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.585 + delta_h 142.704 #kJ/mol #95haa/sho + -analytic 2.0861033E+2 3.3977007E-2 -1.483219E+4 -7.5048398E+1 9.9930406E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.501 + delta_h 247.846 #kJ/mol #95haa/sho + -analytic -2.0532378E+2 -3.6413396E-2 2.9680257E+3 7.6478357E+1 -1.3792715E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.705 + delta_h 210.986 #kJ/mol #95haa/sho + -analytic 2.4276523E+2 3.5582437E-2 -1.7020496E+4 -8.7428351E+1 -3.2501542E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.449 + delta_h 77.175 #kJ/mol #95haa/sho + -analytic 1.5766009E+2 2.4335116E-2 -1.1632886E+4 -5.5626954E+1 3.8205078E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Yb+3 = YbSO4+ + -llnl_gamma 4.1 + log_k 3.807 + delta_h 19.531 #kJ/mol #95haa/sho + -analytic 1.6441652E+3 2.605671E-1 -8.9159178E+4 -5.9652084E+2 5.0711413E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Y+3 + 1.000H2O = YO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.403 + delta_h 144.876 #kJ/mol #97asho/sas + -analytic 1.7383177E+2 2.839874E-2 -1.2141049E+4 -6.3107802E+1 -1.6216002E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = YO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -36.471 + delta_h 267.261 #kJ/mol #97asho/sas + -analytic -2.2299951E+2 -3.9318553E-2 3.5552163E+3 8.2320621E+1 -1.5440345E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 1.000H2O = YOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.680 + delta_h 76.375 #kJ/mol #97asho/sas + -analytic 1.2386246E+2 1.8873335E-2 -8.8238344E+3 -4.4022432E+1 1.2057058E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2AsO4- + 1.000Zn+2 = ZnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.060 + delta_h 84.463 #kJ/mol #Internal calculation + -analytic 2.6280073E+2 3.475728E-2 -1.4939568E+4 -9.5458814E+1 1.8580958E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Zn+2 = ZnCl+ + -llnl_gamma 4.1 + log_k 0.211 + delta_h 43.294 #kJ/mol #97sve/sho + -analytic 9.1361445E+2 1.4753515E-1 -5.2117963E+4 -3.2997759E+2 3.0154093E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Zn+2 = ZnCl2 + -llnl_gamma 3.4 + log_k 0.276 + delta_h 31.078 #kJ/mol #97sve/sho + -analytic 1.6355779E+3 2.6390977E-1 -9.1712261E+4 -5.9323753E+2 5.4709533E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Zn+2 = ZnCl3- + -llnl_gamma 3.6 + log_k 0.018 + delta_h 13.142 #kJ/mol #97sve/sho + -analytic 1.6985673E+3 2.7606491E-1 -9.5952687E+4 -6.1670256E+2 5.9522014E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Zn+2 = ZnF+ + -llnl_gamma 4.1 + log_k 1.190 + delta_h 2.798 #kJ/mol #97sve/sho + -analytic 8.9752817E+2 1.4255028E-1 -5.0262611E+4 -3.2528594E+2 3.0793424E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Zn+2 = ZnH2AsO4+ + -llnl_gamma 4.1 + log_k 0.526 + delta_h -5.620 #kJ/mol #Internal calculation + -analytic 8.396717E+2 1.3021386E-1 -4.7011903E+4 -3.0428997E+2 2.9028133E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Zn+2 = ZnH2PO4+ + -llnl_gamma 4.1 + log_k 1.593 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000H2AsO4- + 1.000Zn+2 = ZnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.946 + delta_h 7.927 #kJ/mol #Internal calculation + -analytic -4.3975368E+2 -5.7657456E-2 -2.1643265E+4 1.8509704E+2 6.0073968E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Zn+2 = ZnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.912 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000Zn+2 + 1.000H2O = ZnO + 2.000H+ + -llnl_gamma 3.4 + log_k -17.927 + delta_h 111.664 #kJ/mol #97asho/sas + -analytic 2.7777296E+2 4.3494159E-2 -1.9035993E+4 -1.0159021E+2 5.8289371E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -40.509 + delta_h 172.305 #kJ/mol #97asho/sas + -analytic -9.7295827E+2 -1.6187649E-1 4.2449993E+4 3.5246165E+2 -3.0054003E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.834 + delta_h 75.257 #kJ/mol #97asho/sas + -analytic 2.3584815E+2 3.4874931E-2 -1.6156931E+4 -8.3813428E+1 6.6682543E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- + 1.000Zn+2 = ZnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.514 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000ZrO+2 + 2.000H+ = Zr+4 + 1.000H2O + -llnl_gamma 11.0 + log_k 1.721 + delta_h -59.949 #kJ/mol #97asho/sas + -analytic -2.4476261E+2 -4.0474856E-2 1.3976089E+4 8.7639781E+1 -4.6082932E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H2O = ZrO2 + 2.000H+ + -llnl_gamma 3.4 + log_k -7.973 + delta_h 36.757 #kJ/mol #97asho/sas + -analytic 3.9674511E+2 6.5971072E-2 -2.4251064E+4 -1.4502298E+2 1.4045832E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H+ = ZrOH+3 + -llnl_gamma 5.0 + log_k 2.052 + delta_h -34.419 #kJ/mol #97asho/sas + -analytic -4.2410573E+1 -8.4292559E-3 8.5854081E+2 1.6257399E+1 3.4390503E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + + + +PHASES +Fix_H+ # A tips to keep constant the pH during calculation by adding or removing acid or base / Necessary when you know the final pH of the sample + H+ = H+ + log_k 0.0 + +2K2SO4.Fe2(SO4)3:14H2O +K4Fe2(SO4)5:14H2O = 2.000Fe+3 + 4.000K+ + 5.000SO4-2 + 14.000H2O + log_k -13.051 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +2KCl.FeCl3:H2O +K2FeCl5:H2O = 5.000Cl- + 1.000Fe+3 + 2.000K+ + 1.000H2O + log_k 5.630 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Acanthite(alpha) +Ag2S + 1.000H+ = 2.000Ag+ + 1.000HS- + log_k -36.070 + delta_h -641.936 #kJ/mol #78hel/del + -analytic -8.8668683E+2 -1.3249431E-1 3.795628E+4 3.2177022E+2 -2.9677377E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Adamite +Zn2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Zn+2 + 1.000H2O + log_k 5.710 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Aegerine(alpha) +NaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Fe+3 + 1.000Na+ + 2.000H4SiO4 + log_k 0.912 + delta_h 43.313 #kJ/mol #95rob/hem + -analytic -7.406299E+2 -1.212207E-1 3.8435485E+4 2.6988839E+2 -1.6934447E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Afwillite +Ca3Si2O4(OH)6 + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.000H2O + log_k 49.419 + delta_h -269.228 #kJ/mol #10abla/bou + -analytic -8.9495681E+2 -1.4090315E-1 5.8099033E+4 3.2930349E+2 -2.072877E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 52meg; + +Ag(element) +Ag + 0.500O2 + 2.000H+ = 1.000Ag+2 + 1.000H2O + log_k -4.138 + delta_h -34.108 #kJ/mol #Internal calculation + -analytic -3.8808912E+2 -5.9880852E-2 2.1889053E+4 1.3861309E+2 -1.2978849E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ag2O +Ag2O + 2.000H+ = 2.000Ag+ + 1.000H2O + log_k 12.569 + delta_h -43.307 #kJ/mol #Internal calculation + -analytic -2.6503701E+2 -3.0442903E-2 1.7771454E+4 9.5717874E+1 -8.685479E+5 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 74nau/ryz; + +Akermanite +Ca2MgSi2O7 + 6.000H+ + 1.000H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 46.084 + delta_h -312.880 #kJ/mol #Internal calculation + -analytic -9.9888741E+2 -1.6370527E-1 6.532027E+4 3.6454937E+2 -2.4319821E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Al(element) +Al + 0.750O2 + 3.000H+ = 1.000Al+3 + 1.500H2O + log_k 149.922 + delta_h -958.045 #kJ/mol #By convention + -analytic -5.9569614E+2 -9.7790495E-2 8.196932E+4 2.1101875E+2 -1.9826646E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Alabandite +MnS + 1.000H+ = 1.000Mn+2 + 1.000HS- + log_k -0.003 + delta_h -892.939 #kJ/mol #Internal calculation + -analytic -9.5453269E+2 -1.5284532E-1 5.2895279E+4 3.4627472E+2 -3.035299E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alamosite +PbSiO3 + 2.000H+ + 1.000H2O = 1.000Pb+2 + 1.000H4SiO4 + log_k 6.173 + delta_h -29.451 #kJ/mol #98cha + -analytic -3.4667488E+2 -5.7187538E-2 1.8994912E+4 1.2780121E+2 -8.9311262E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Albite(low) +NaAlSi3O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 2.996 + delta_h -84.003 #kJ/mol #95rob/hem + -analytic -7.9517148E+2 -1.3560657E-1 4.136093E+4 2.9057117E+2 -1.7001681E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +AlF3 +AlF3 = 1.000Al+3 + 3.000F- + log_k -17.324 + delta_h -34.050 #kJ/mol #89cox/wag + -analytic -2.536379E+3 -4.1169235E-1 1.3845573E+5 9.1690139E+2 -8.1243733E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Almandine(alpha) +Fe3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Fe+2 + 3.000H4SiO4 + log_k 42.164 + delta_h -465.683 #kJ/mol #95rob/hem + -analytic -2.0747602E+3 -3.4400542E-1 1.2649788E+5 7.4967969E+2 -5.3176103E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(K) +KAl3(OH)6(SO4)2 + 6.000H+ = 3.000Al+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -0.531 + delta_h -230.738 #kJ/mol #Internal calculation + -analytic -3.9372227E+3 -6.4645916E-1 2.2226074E+5 1.4239813E+3 -1.2407909E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(Na) +NaAl3(SO4)2(OH)6 + 6.000H+ = 3.000Al+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 2.332 + delta_h -257.759 #kJ/mol #Internal calculation + -analytic -4.202779E+3 -6.862295E-1 2.3740304E+5 1.5199984E+3 -1.3127781E+7 + #References = LogK/DGf: 90sto/cyg; DHf/DHr: Internal calculation; S°: 90sto/cyg; Cp: 90sto/cyg; V°: Default value; + +Amesite +Mg4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Mg+2 + 2.000H4SiO4 + 10.000H2O + log_k 69.386 + delta_h -766.388 #kJ/mol #05vid/par + -analytic -3.2797388E+3 -5.2672257E-1 2.0325343E+5 1.1802283E+3 -8.5289928E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amesite(Fe) +Fe4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Fe+2 + 2.000H4SiO4 + 10.000H2O + log_k 57.018 + delta_h -686.828 #kJ/mol #05vid/par + -analytic -3.1787916E+3 -5.1645017E-1 1.9379716E+5 1.1448985E+3 -8.2836278E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amorphous_silica +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.700 + delta_h 13.616 #kJ/mol #00gun/arn + -analytic -7.5442279E+1 -1.3954755E-2 2.382603E+3 2.8303328E+1 -9.9813899E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00gun/arn; S°: 00gun/arn; Cp: 00gun/arn; V°: 78hel/del; + +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 + log_k 6.644 + delta_h -102.690 #kJ/mol #04neu/hov + -analytic -7.3535625E+2 -1.2074917E-1 4.0614895E+4 2.6709108E+2 -1.6996879E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04neu/hov; S°: 82joh/flo, 04neu/hov; Cp: 82joh/flo; V°: 97coo/alb; + +Andalusite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.200 + delta_h -246.943 #kJ/mol #Internal calculation + -analytic -9.4491085E+2 -1.6161079E-1 5.8544159E+4 3.3942223E+2 -2.3949134E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Andradite +Ca3Fe2Si3O12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 3.000H4SiO4 + log_k 33.771 + delta_h -137.101 #kJ/mol #Internal calculation + -analytic -1.7750635E+3 -3.0215418E-1 1.0225104E+5 6.4762814E+2 -4.1374034E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Anglesite +PbSO4 = 1.000Pb+2 + 1.000SO4-2 + log_k -7.848 + delta_h 11.550 #kJ/mol #89cox/wag + -analytic -1.6531981E+3 -2.6395827E-1 9.1052323E+4 5.9877998E+2 -5.5988089E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78hel/del; V°: 95rob/hem; + +Anhydrite +CaSO4 = 1.000Ca+2 + 1.000SO4-2 + log_k -4.436 + delta_h -17.940 #kJ/mol #95rob/hem + -analytic -1.6180783E+3 -2.6204431E-1 8.9585348E+4 5.8663288E+2 -5.3589324E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Annite +KFe3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Fe+2 + 1.000K+ + 3.000H4SiO4 + log_k 32.755 + delta_h -313.153 #kJ/mol #92cir/nav + -analytic -1.6418531E+3 -2.7064069E-1 9.6776711E+4 5.9663958E+2 -4.0567843E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 95dac/ben; Cp: 95dac/ben; V°: 78hel/del; + +Anorthite +Ca(Al2Si2)O8 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + log_k 24.224 + delta_h -308.188 #kJ/mol #95rob/hem + -analytic -1.2541786E+3 -2.1480513E-1 7.6226681E+4 4.5313217E+2 -3.0636629E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.939 + delta_h 13.990 #kJ/mol #87gar/par + -analytic -1.5031522E+3 -2.192157E-1 8.01557E+4 5.4683953E+2 -4.4012858E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +Anthophyllite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 73.751 + delta_h -601.914 #kJ/mol #95rob/hem + -analytic -2.8758921E+3 -4.6730293E-1 1.6983684E+5 1.0481122E+3 -6.5916202E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antigorite +Mg48Si34O85(OH)62 + 96.000H+ = 48.000Mg+2 + 34.000H4SiO4 + 11.000H2O + log_k 499.883 + delta_h -3822.754 #kJ/mol #98hol/pow + -analytic -1.7937737E+4 -2.8167781E+0 1.0790974E+6 6.5213513E+3 -4.2537913E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Aplowite +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol #74nau/ryz + -analytic -1.6977806E+3 -2.6156887E-1 9.5472539E+4 6.1264708E+2 -5.4629265E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +Aragonite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.014 + delta_h -25.150 #kJ/mol #87gar/par + -analytic -8.5903123E+2 -1.3909109E-1 4.7686355E+4 3.1246945E+2 -2.7210775E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 87gar/par; V°: 78hel/del,82plu/bus; + +Arcanite +K2(SO4) = 2.000K+ + 1.000SO4-2 + log_k -1.849 + delta_h 24.080 #kJ/mol #98cha + -analytic -1.4896046E+3 -2.3691432E-1 8.216249E+4 5.4168296E+2 -5.1151218E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Argutite(alpha) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -5.021 + delta_h 34.742 #kJ/mol #98pok/sch + -analytic -1.9377128E+2 -2.6476754E-2 9.1208986E+3 6.9974681E+1 -6.3070701E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98pok/sch; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +Argutite(beta) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -1.972 + #delta_h 0.000 #kJ/mol + -analytic -1.9190781E+2 -2.5696884E-2 1.0260385E+4 6.8827626E+1 -6.3342241E+5 + #References = LogK/DGf: Internal calculation; Cp: 98pok/sch; V°: Default value; + +Arsenocrandallite +CaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ca+2 + 6.000H2O + log_k 10.139 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(Ce) +CeAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ce+3 + 6.000H2O + log_k 9.343 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(La) +LaAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000La+3 + 6.000H2O + log_k 9.620 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogorceixite +BaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ba+2 + 6.000H2O + log_k 7.107 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogoyazite +SrAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Sr+2 + 6.000H2O + log_k 9.925 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenolite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.860 + delta_h -292.780 #kJ/mol #Internal calculation + -analytic -5.6102814E+2 -1.0192874E-1 2.0917516E+4 2.0807283E+2 -1.1967234E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Arsenopyrite +FeAsS + 1.000H+ + 1.500H2O = 1.000AsH3 + 1.000Fe+2 + 1.000HS- + 0.750O2 + log_k -92.127 + delta_h -1296.440 #kJ/mol #Internal calculation + -analytic -6.0251263E+2 -1.0058457E-1 2.3258322E+3 2.2199275E+2 -1.4874118E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Artinite +Mg2(OH)2(CO3):3H2O + 3.000H+ = 1.000HCO3- + 2.000Mg+2 + 5.000H2O + log_k 20.136 + delta_h -132.468 #kJ/mol #73hem/rob + -analytic -1.1867161E+3 -1.8267755E-1 6.9943006E+4 4.3083069E+2 -3.4966396E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 72hem/rob; Cp: 78hel/del; V°: 78hel/del; + +As(element) +As + 1.500H2O = 1.000AsH3 + 0.750O2 + log_k -81.937 + delta_h -465.737 #kJ/mol #Internal calculation + -analytic 2.5055717E+2 3.970253E-2 -4.134511E+4 -8.8495171E+1 1.1837015E+6 + #References = S°: 73hul/des; Cp: 73hul/des; V°: 96pok/gou; + +As2O5 +As2O5 + 3.000H2O = 2.000H2AsO4- + 2.000H+ + log_k 2.242 + delta_h -36.939 #kJ/mol #01gas/aza + -analytic -1.1057586E+3 -1.8607046E-1 6.2340868E+4 4.0250341E+2 -3.6964597E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01gas/aza; S°: 01gas/aza; Cp: 01gas/aza; V°: 84pan/stu; + +Au(element) +Au + 0.750O2 + 3.000H+ = 1.000Au+3 + 1.500H2O + log_k -11.448 + delta_h 49.202 #kJ/mol #Internal calculation + -analytic -5.9281352E+2 -9.3575653E-2 3.2164366E+4 2.1116629E+2 -1.8784565E+6 + #References = S°: 95rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Augelite +Al2PO4(OH)3 + 5.000H+ = 2.000Al+3 + 1.000H2PO4- + 3.000H2O + log_k 10.273 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Austinite +CaZnAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Zn+2 + 1.000H2O + log_k 6.880 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Azurite +Cu3(OH)2(CO3)2 + 4.000H+ = 2.000HCO3- + 3.000Cu+2 + 2.000H2O + log_k 3.747 + delta_h -83.679 #kJ/mol #Internal calculation + -analytic -2.1448754E+3 -3.4196657E-1 1.1800361E+5 7.7882015E+2 -6.4310505E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +B(OH)3 +B(OH)3 = 1.000B(OH)3 + log_k -0.158 + delta_h 22.474 #kJ/mol #89cox/wag + -analytic -1.628273E+2 -2.107058E-2 8.2790335E+3 5.9514336E+1 -5.4057728E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +B2O3 +B2O3 + 3.000H2O = 2.000B(OH)3 + log_k 5.569 + delta_h -13.662 #kJ/mol #89cox/wag + -analytic -3.4280383E+2 -4.5698084E-2 2.1548261E+4 1.2316096E+2 -1.336014E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ba3(AsO4)2 +Ba3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Ba+2 + log_k 15.320 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHAsO4:H2O +BaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ba+2 + 1.000H2O + log_k -6.040 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHPO4 +BaHPO4 + 1.000H+ = 1.000Ba+2 + 1.000H2PO4- + log_k -7.410 + delta_h -25.577 #kJ/mol #71par/wag + -analytic -9.1214193E+2 -1.4086019E-1 5.0076197E+4 3.274915E+2 -2.8075543E+6 + #References = LogK/DGf: 66spi/mik; DHf/DHr: 71par/wag; S°: Internal calculation; V°: Default value; + +Barite +BaSO4 = 1.000Ba+2 + 1.000SO4-2 + log_k -10.051 + delta_h 26.335 #kJ/mol #Internal calculation + -analytic -1.5795476E+3 -2.5599275E-1 8.5701092E+4 5.7308831E+2 -5.3061761E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 + delta_h -17.358 #kJ/mol #Internal calculation + -analytic -1.5729035E+3 -2.5188116E-1 8.755323E+4 5.6963784E+2 -5.2540419E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: Internal calculation; S°: CODATA87; Cp: 06bla/pia; V°: 93bar; + +Beidellite(Ca) +Ca0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + log_k 5.772 + delta_h -207.636 #kJ/mol #15bla/vie + -analytic -1.3355791E+3 -2.2568605E-1 7.4303954E+4 4.8279924E+2 -3.131931E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(K) +K0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4 + log_k 4.603 + delta_h -189.103 #kJ/mol #15bla/vie + -analytic -1.3190472E+3 -2.2258811E-1 7.2702972E+4 4.7730921E+2 -3.102583E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Mg) +Mg0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k 5.227 + delta_h -208.816 #kJ/mol #15bla/vie + -analytic -1.3521676E+3 -2.2765027E-1 7.525898E+4 4.8845306E+2 -3.1820933E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Na) +Na0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + log_k 5.101 + delta_h -197.721 #kJ/mol #15bla/vie + -analytic -1.3386993E+3 -2.2463256E-1 7.4157253E+4 4.8394872E+2 -3.1512349E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +BeidelliteSBId +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 + 7.704H+ + 2.296H2O = 2.238Al+3 + 0.185Ca+2 + 0.112Fe+3 + 0.104K+ + 0.090Mg+2 + 3.574H4SiO4 + log_k 7.581 + delta_h -213.413 #kJ/mol #12gai/bla + -analytic -1.3787656E+3 -2.3939016E-1 7.6094677E+4 5.0012905E+2 -3.1147421E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Berlinite +AlPO4 + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + log_k 1.207 + delta_h -107.151 #kJ/mol #Internal calculation + -analytic -1.0573784E+3 -1.7484921E-1 6.1600955E+4 3.8046739E+2 -3.3188486E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 68wag/eva; Cp: 74nau/ryz, 76wag/eva, 71par/wag; V°: 95rob/hem; + +Berndtite +SnS2 + 0.750H2O = 1.500HS- + 1.000Sn+2 + 0.250S2O3-2 + log_k -32.150 + delta_h -1345.463 #kJ/mol #Internal calculation + -analytic -1.5831678E+3 -2.5536788E-1 7.8446309E+4 5.7537073E+2 -5.3044545E+6 + #References = LogK/DGf: 85jac/hel; DHf/DHr: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +BerthierineISGS +(Si1.332Al0.668)(Al0.976Fe1.622Mg0.157)O5(OH)4 + 8.672H+ = 1.644Al+3 + 1.440Fe+2 + 0.157Mg+2 + 1.332H4SiO4 + 0.182Fe+3 + 3.672H2O + log_k 27.914 + delta_h -300.389 #kJ/mol #14bla/gai + -analytic -1.4276745E+3 -2.2611664E-1 8.8218864E+4 5.1303234E+2 -3.7644318E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 14bla/gai; V°: 14bla/gai; + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 + 10.000H+ = 2.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 5.000H2O + log_k 34.564 + delta_h -376.684 #kJ/mol #15bla/vie + -analytic -1.6002897E+3 -2.5384816E-1 1.0057852E+5 5.7464339E+2 -4.3309794E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierine(FeIII) +(Fe2.67Al0.33)(Si1.34Al0.66)O5(OH)4 + 8.640H+ = 0.990Al+3 + 2.340Fe+2 + 1.340H4SiO4 + 0.330Fe+3 + 3.640H2O + log_k 28.806 + delta_h -267.547 #kJ/mol #15bla/vie + -analytic -1.4124955E+3 -2.2245289E-1 8.6891604E+4 5.085334E+2 -3.7462466E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierite +FeSb2S4 + 6.000H2O = 1.000Fe+2 + 4.000HS- + 2.000Sb(OH)3 + 2.000H+ + log_k -61.051 + delta_h -3167.239 #kJ/mol #Internal calculation + -analytic -2.8385187E+3 -4.707434E-1 1.3512197E+5 1.0358927E+3 -8.7675587E+6 + #References = LogK/DGf: 92sea/rob; DHf/DHr: Internal calculation; S°: 92sea/rob; Cp: 92sea/rob; V°: 92sea/rob; + +Beudantite +PbFe3(AsO4)2(OH)5:H2O + 9.000H+ = 2.000H2AsO4- + 3.000Fe+3 + 1.000Pb+2 + 6.000H2O + log_k -9.350 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.354 + delta_h 11.840 #kJ/mol #74nau/ryz + -analytic -1.5170859E+3 -2.3266408E-1 8.2917437E+4 5.5012875E+2 -4.9125493E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Bilinite +Fe3(SO4)4:22H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.373 + delta_h 205.143 #kJ/mol #02hem/sea + -analytic -6.6744363E+3 -9.6599887E-1 3.6113505E+5 2.4093244E+3 -2.0169302E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 69bol/ptu; + +Bischofite +MgCl2:6H2O = 2.000Cl- + 1.000Mg+2 + 6.000H2O + log_k 4.458 + delta_h -8.710 #kJ/mol #74nau/ryz + -analytic -1.4873588E+3 -2.2708702E-1 8.1366041E+4 5.4098252E+2 -4.6230067E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.351 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Bobbierite +Mg3(PO4)2:8H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 8.000H2O + log_k 13.917 + #References = LogK/DGf: 63tay/fra, 96bou; + #References = LogK/DGf: 63tay/fra, 96bou; V°: 84nri; + +Boehmite +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 7.623 + delta_h -113.660 #kJ/mol #95rob/hem + -analytic -4.3396543E+2 -7.2229552E-2 2.7350449E+4 1.5532539E+2 -1.1514377E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Bornite(alpha) +Cu5FeS4 + 4.000H+ = 4.000Cu+ + 1.000Cu+2 + 1.000Fe+2 + 4.000HS- + log_k -107.495 + delta_h -3492.330 #kJ/mol #95rob/hem + -analytic -3.659479E+3 -5.7956821E-1 1.6798561E+5 1.3295933E+3 -1.1434908E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Bromellite +BeO + 2.000H+ = 1.000Be+2 + 1.000H2O + log_k 6.291 + delta_h -59.205 #kJ/mol #89cox/wag + -analytic -3.2291539E+2 -5.0116258E-2 1.9507644E+4 1.1655322E+2 -8.6081375E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Brucite +Mg(OH)2 + 2.000H+ = 1.000Mg+2 + 2.000H2O + log_k 17.109 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.1427691E+2 -4.6777014E-2 2.206956E+4 1.1341328E+2 -8.2871799E+5 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; Cp: 95rob/hem; V°: 95rob/hem; + +Brushite +CaHPO4:2H2O + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + 2.000H2O + log_k 0.599 + delta_h -7.375 #kJ/mol #Internal calculation + -analytic -8.5811366E+2 -1.4463428E-1 4.5245431E+4 3.1462289E+2 -2.5274181E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64aega/wak and bega/wak; V°: 84nri; + +Bunsenite +NiO + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 12.504 + delta_h -106.030 #kJ/mol #90hem + -analytic -3.2351855E+2 -5.0846585E-2 2.2284798E+4 1.1595365E+2 -9.317096E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 95rob/hem; V°: 78hel/del; + +Burkeite +Na6CO3(SO4)2 + 1.000H+ = 1.000HCO3- + 6.000Na+ + 2.000SO4-2 + log_k -0.770 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +C(element) +C + 1.000O2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k 64.165 + delta_h -391.966 #kJ/mol #By convention + -analytic -7.6325021E+2 -1.2547556E-1 6.408155E+4 2.7556713E+2 -2.8426018E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +C2AH8 +Ca2Al2O5:8H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 13.000H2O + log_k 59.706 + delta_h -436.130 #kJ/mol #06bla/las + -analytic -1.3381438E+3 -1.8057991E-1 8.8514659E+4 4.800024E+2 -2.9267857E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: 06bla/las; S°: Internal calculation; V°: 92wol; + +C2SHa +Ca2(HSiO4)(OH) + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.000H2O + log_k 35.538 + delta_h -198.104 #kJ/mol #10abla/bou + -analytic -5.4007688E+2 -8.5574374E-2 3.6690287E+4 1.9876611E+2 -1.2235594E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +C3AH6 +Ca3Al2(OH)12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 12.000H2O + log_k 80.316 + delta_h -584.260 #kJ/mol #99sch/nav + -analytic -1.518827E+3 -2.4785722E-1 1.0537657E+5 5.5063889E+2 -3.8146768E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 99sch/nav; S°: Internal calculation; Cp: 79ede/sat; V°: 92wol; + +C3FH6 +Ca3Fe2(OH)12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 12.000H2O + log_k 72.366 + delta_h -311.607 #kJ/mol #85bab/mat + -analytic -1.5057927E+3 -2.4127496E-1 1.009448E+5 5.4694503E+2 -3.7206553E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +C4AH13 +Ca4Al2O7:13H2O + 14.000H+ = 2.000Al+3 + 4.000Ca+2 + 20.000H2O + log_k 103.644 + delta_h -647.400 #kJ/mol #76hou/ste + -analytic -1.547187E+3 -2.3711762E-1 1.1098856E+5 5.6250523E+2 -3.7879875E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 76hou/ste; S°: Internal calculation; Cp: 10bbla/bou; V°: 92wol; + +C4FH13 +Ca4Fe2O7:13H2O + 14.000H+ = 4.000Ca+2 + 2.000Fe+3 + 20.000H2O + log_k 95.115 + delta_h -371.442 #kJ/mol #85bab/mat + -analytic -1.6380053E+3 -2.5734869E-1 1.0933342E+5 6.0001352E+2 -3.6936298E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 85bab/mat; V°: 97tay; + +Ca(element) +Ca + 0.500O2 + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 139.842 + delta_h -822.763 #kJ/mol #89cox/wag + -analytic -3.4331328E+2 -5.4813886E-2 6.1858785E+4 1.2329396E+2 -1.1609874E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ca3(AsO4)2:3.66H2O +Ca3(AsO4)2:3.66H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ca+2 + 3.660H2O + log_k 16.769 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4(OH)2(AsO4)2:4H2O +Ca4(OH)2(AsO4)2:4H2O + 6.000H+ = 2.000H2AsO4- + 4.000Ca+2 + 6.000H2O + log_k 37.088 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4H(PO4)3:2.5H2O +Ca4H(PO4)3:2.5H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 2.500H2O + log_k 11.809 + #References = LogK/DGf: 84nan; + #References = LogK/DGf: 84nan; V°: Default value; + +Ca4H(PO4)3:3H2O +Ca4H(PO4)3:3H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 3.000H2O + log_k 10.114 + #References = LogK/DGf: NIST46.4; + #References = LogK/DGf: NIST46.4; V°: Default value; + +Ca5(AsO4)3OH +Ca5(AsO4)3OH + 7.000H+ = 3.000H2AsO4- + 5.000Ca+2 + 1.000H2O + log_k 31.610 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +CaAlH(PO4)2:6H2O +CaAlH(PO4)2:6H2O + 3.000H+ = 1.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k -14.312 + #References = LogK/DGf: 64atay/gur; + #References = LogK/DGf: 64atay/gur; V°: Default value; + +CaCl2:2H2O +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.949 + delta_h -44.790 #kJ/mol #87gar/par + -analytic -1.513717E+3 -2.3596477E-1 8.4379603E+4 5.5049295E+2 -4.724728E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +CaCl2:4H2O +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.353 + delta_h -11.310 #kJ/mol #87gar/par + -analytic -1.5164797E+3 -2.2891709E-1 8.2477243E+4 5.5165864E+2 -4.585891E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCl2:H2O +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.848 + delta_h -52.160 #kJ/mol #87gar/par + -analytic -1.5340511E+3 -2.4305421E-1 8.5978677E+4 5.5795149E+2 -4.8556422E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 + delta_h -22.807 #kJ/mol #Internal calculation + -analytic -1.6003913E+3 -2.5327361E-1 8.8679697E+4 5.7948673E+2 -5.2074222E+6 + #References = LogK/DGf: 04wan/li; DHf/DHr: Internal calculation; S°: 03dea; V°: 90rob/cam; + +CaHAsO3 +CaHAsO3 + 1.000H+ = 1.000H2AsO3- + 1.000Ca+2 + log_k 34.250 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +CaHAsO4:H2O +CaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000H2O + log_k 2.020 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Calcite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 1.847 + delta_h -25.325 #kJ/mol #Internal calculation + -analytic -8.5010157E+2 -1.3947146E-1 4.6881027E+4 3.0964897E+2 -2.6591521E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 82plu/bus; Cp: 95rob/hem; V°: 78hel/del,82plu/bus; + +Calomel +Hg2Cl2 = 2.000Cl- + 1.000Hg2+2 + log_k -17.844 + delta_h -8.133 #kJ/mol #89cox/wag + -analytic -1.4752372E+3 -2.4016758E-1 7.5072302E+4 5.3775896E+2 -4.7508354E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 85cha/dav; V°: 95rob/hem; + +Carbonate(K) +K2CO3:1.5H2O + 1.000H+ = 1.000HCO3- + 2.000K+ + 1.500H2O + log_k 13.357 + delta_h -15.889 #kJ/mol #Internal calculation + -analytic -8.1150653E+2 -1.1714552E-1 4.5311586E+4 2.9716423E+2 -2.4445099E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Carnallite +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.328 + delta_h 9.340 #kJ/mol #74nau/ryz + -analytic -2.2749456E+3 -3.3777677E-1 1.2302546E+5 8.2655741E+2 -6.9256834E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Cassiterite +SnO2 + 2.000H+ = 1.000Sn+2 + 0.500O2 + 1.000H2O + log_k -45.458 + delta_h 276.957 #kJ/mol #89cox/wag + -analytic -1.7331081E+2 -2.6966618E-2 -6.0764942E+3 6.4780312E+1 -3.5741422E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cattierite +CoS2 + 0.750H2O = 1.000Co+2 + 1.500HS- + 0.250S2O3-2 + log_k -27.182 + delta_h -1397.082 #kJ/mol #95rob/hem + -analytic -1.6114899E+3 -2.6089444E-1 8.1620674E+4 5.84998E+2 -5.26276E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Cd(element) +Cd + 0.500O2 + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 56.613 + delta_h -355.683 #kJ/mol #By convention + -analytic -3.7605104E+2 -5.7701274E-2 3.9271634E+4 1.3428955E+2 -1.2570585E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cd(OH)2 +Cd(OH)2 + 2.000H+ = 1.000Cd+2 + 2.000H2O + log_k 13.859 + delta_h -87.730 #kJ/mol #Internal calculation + -analytic -2.6341404E+2 -3.928067E-2 1.798239E+4 9.5479833E+1 -6.7442691E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 99yun/glu; V°: 01mer/vie; + +Cd3(PO4)2 +Cd3(PO4)2 + 4.000H+ = 3.000Cd+2 + 2.000H2PO4- + log_k 8.970 + delta_h -206.960 #kJ/mol #01ben/jem + -analytic -2.2188303E+3 -3.4072698E-1 1.2852167E+5 7.9746224E+2 -6.662007E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: 01ben/jem; S°: Internal calculation; V°: Default value; + +Cd5(PO4)3Cl +Cd5(PO4)3Cl + 6.000H+ = 5.000Cd+2 + 1.000Cl- + 3.000H2PO4- + log_k 12.673 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Cd5(PO4)3OH +Cd5(PO4)3OH + 7.000H+ = 5.000Cd+2 + 3.000H2PO4- + 1.000H2O + log_k 19.842 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CdCl2 +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.656 + delta_h -18.580 #kJ/mol #82wag/eva + -analytic -1.5398355E+3 -2.5000543E-1 8.4903441E+4 5.5986018E+2 -5.0123509E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 84pan; + +CdCl2:2.5H2O +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol #82wag/eva + -analytic -1.5455863E+3 -2.3680873E-1 8.3342855E+4 5.6115591E+2 -4.7812346E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdCl2:H2O +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.692 + delta_h -7.470 #kJ/mol #82wag/eva + -analytic -1.5542041E+3 -2.4384252E-1 8.4786317E+4 5.6422392E+2 -4.9155105E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdSiO3 +CdSiO3 + 2.000H+ + 1.000H2O = 1.000Cd+2 + 1.000H4SiO4 + log_k 7.789 + delta_h -62.194 #kJ/mol #77bar/kna + -analytic -3.8663006E+2 -6.2897758E-2 2.204666E+4 1.4122595E+2 -9.0909826E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 77bar/kna; S°: 77bar/kna; Cp: 77bar/kna; V°: Default value; + +CdSO4 +CdSO4 = 1.000Cd+2 + 1.000SO4-2 + log_k -0.157 + delta_h -51.980 #kJ/mol #82wag/eva + -analytic -1.6519358E+3 -2.6396523E-1 9.3414686E+4 5.9762838E+2 -5.4781853E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 74nau/ryz; V°: 94pan; + +CdSO4:8/3H2O +CdSO4:2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.726 + delta_h -19.126 #kJ/mol #89cox/wag + -analytic -1.615595E+3 -2.5938745E-1 8.8741909E+4 5.8676356E+2 -5.1864875E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 82dek; V°: 95rob/hem; + +Celadonite +K(MgAl)Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 1.000Mg+2 + 4.000H4SiO4 + log_k 10.202 + delta_h -124.261 #kJ/mol #02par/vid + -analytic -1.1286899E+3 -1.926429E-1 5.9153366E+4 4.1424004E+2 -2.4075349E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celadonite(Fe) +KFeAlSi4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000Fe+2 + 1.000K+ + 4.000H4SiO4 + log_k 6.432 + delta_h -103.862 #kJ/mol #02par/vid + -analytic -1.100626E+3 -1.8968446E-1 5.65505E+4 4.0420595E+2 -2.3325867E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celestite +SrSO4 = 1.000SO4-2 + 1.000Sr+2 + log_k -6.620 + delta_h -2.451 #kJ/mol #Internal calculation + -analytic -1.6382672E+3 -2.613432E-1 9.0848416E+4 5.9292511E+2 -5.5376131E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: Internal calculation; S°: 06bla/ign; Cp: 06bla/ign; V°: 78hel/del; + +Cerussite +PbCO3 + 1.000H+ = 1.000HCO3- + 1.000Pb+2 + log_k -2.963 + delta_h 12.709 #kJ/mol #Internal calculation + -analytic -8.8003794E+2 -1.4186343E-1 4.7401255E+4 3.2029804E+2 -2.8596729E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: Internal calculation; S°: 60kel; Cp: 78hel/del; V°: 78hel/del; + +Chabazite +Ca(Al2Si4)O12:6H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + 2.000H2O + log_k 11.517 + delta_h -209.797 #kJ/mol #08bla + -analytic -1.2464746E+3 -2.1259542E-1 6.8500775E+4 4.531977E+2 -2.647602E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Chalcedony +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.453 + delta_h 19.574 #kJ/mol #78hel/del + -analytic -7.3377874E+1 -1.5148816E-2 1.4875718E+3 2.8206423E+1 -3.0469035E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chalcocite(alpha) +Cu2S + 1.000H+ = 2.000Cu+ + 1.000HS- + log_k -34.020 + delta_h -955.598 #kJ/mol #Internal calculation + -analytic -8.6799862E+2 -1.3644873E-1 3.6090929E+4 3.1664721E+2 -2.6589476E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 78hel/del; V°: 84pan/stu; + +Chalcocyanite +CuSO4 = 1.000Cu+2 + 1.000SO4-2 + log_k 2.940 + delta_h -72.762 #kJ/mol #89cox/wag + -analytic -1.6722243E+3 -2.6806561E-1 9.5237171E+4 6.0518642E+2 -5.496615E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Chalcopyrite(alpha) +CuFeS2 + 2.000H+ = 1.000Cu+2 + 1.000Fe+2 + 2.000HS- + log_k -33.986 + delta_h -1600.068 #kJ/mol #95rob/hem + -analytic -1.9243258E+3 -3.0811621E-1 9.6811708E+4 6.9764039E+2 -6.1131044E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 47.579 + delta_h -504.518 #kJ/mol #01vid/par + -analytic -2.6210061E+3 -4.2497094E-1 1.5576281E+5 9.4858884E+2 -6.610337E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01vid/par; S°: 01vid/par; Cp: 05vid/par; V°: 05vid/par; + +Chlorapatite(Pp) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 14.533 + #References = LogK/DGf: 84vie/tar,after 72bduf; + #References = LogK/DGf: 84vie/tar,after 72bduf; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorapatite(Synth) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 5.210 + delta_h -132.541 #kJ/mol #Internal calculation + -analytic -3.7341248E+3 -6.1240037E-1 2.0792436E+5 1.3570982E+3 -1.1868242E+7 + #References = LogK/DGf: 68val/kog; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorargyrite +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.749 + delta_h 65.704 #kJ/mol #89cox/wag + -analytic -7.3805491E+2 -1.1588653E-1 3.759537E+4 2.6854718E+2 -2.4659102E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78rob/hem,70pan; V°: 95rob/hem; + +Chlorite(Cca-2) +(Mg2.964Fe1.927Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 + 17.468H+ = 2.483Al+3 + 0.011Ca+2 + 1.712Fe+2 + 2.964Mg+2 + 2.633H4SiO4 + 0.215Fe+3 + 7.468H2O + log_k 61.315 + delta_h -612.127 #kJ/mol #14bla/gai + -analytic -2.9118253E+3 -4.6718919E-1 1.7751461E+5 1.0510111E+3 -7.432582E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 09gai/rog; V°: 14bla/gai; + +Chloritoid +FeAl2SiO5(OH)2 + 8.000H+ = 2.000Al+3 + 1.000Fe+2 + 1.000H4SiO4 + 3.000H2O + log_k 21.777 + delta_h -292.184 #kJ/mol #87woo/gar + -analytic -1.213842E+3 -2.031818E-1 7.455402E+4 4.3686995E+2 -3.0991352E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chloromagnesite +MgCl2 = 2.000Cl- + 1.000Mg+2 + log_k 22.025 + delta_h -159.540 #kJ/mol #98cha + -analytic -1.5873891E+3 -2.5606716E-1 9.4920821E+4 5.7613443E+2 -5.1746834E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Chromite +FeCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Fe+2 + 4.000H2O + log_k 15.121 + delta_h -98.470 #kJ/mol #95rob/hem + -analytic -1.188199E+3 -1.9125998E-1 7.34955E+4 4.2430775E+2 -3.2075483E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Chrysotile +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.170 + delta_h -249.218 #kJ/mol #04eva + -analytic -1.1167594E+3 -1.7467297E-1 6.800348E+4 4.0577219E+2 -2.6786499E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 78hel/del; + +Cinnabar(alpha) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -39.006 + delta_h -661.517 #kJ/mol #78hel/del + -analytic -9.1509124E+2 -1.4584128E-1 3.8659923E+4 3.323669E+2 -2.8906437E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 87pan/mah; V°: 78hel/del; + +Cinnabar(beta) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -38.620 + #delta_h 0.000 #kJ/mol + -analytic -9.1312982E+2 -1.4554513E-1 3.8723371E+4 3.3155065E+2 -2.8779555E+6 + #References = LogK/DGf: Internal calculation; Cp: 87pan/mah; V°: Default value; + +Claudetite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.926 + delta_h -294.176 #kJ/mol #Internal calculation + -analytic -5.5963281E+2 -1.0154829E-1 2.0924644E+4 2.0741682E+2 -1.1945366E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 61.682 + delta_h -600.773 #kJ/mol #05vid/par + -analytic -2.7499165E+3 -4.3731761E-1 1.6729236E+5 9.9346322E+2 -6.8782833E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Clinoclase +Cu3AsO4(OH)3 + 5.000H+ = 1.000H2AsO4- + 3.000Cu+2 + 3.000H2O + log_k 10.099 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 + log_k -2.107 + delta_h -69.841 #kJ/mol #09bla + -analytic -8.8892191E+2 -1.5134613E-1 4.3221828E+4 3.2542243E+2 -1.6236035E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 + log_k -1.162 + delta_h -60.469 #kJ/mol #09bla + -analytic -8.5037461E+2 -1.4523594E-1 4.1442259E+4 3.1185182E+2 -1.6125516E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 + log_k -0.134 + delta_h -62.203 #kJ/mol #09bla + -analytic -9.0182875E+2 -1.4840199E-1 4.4213705E+4 3.3009383E+2 -1.7021357E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinozoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 41.886 + delta_h -480.273 #kJ/mol #04got + -analytic -2.0148592E+3 -3.4374508E-1 1.220382E+5 7.2958916E+2 -4.9251982E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Co(element) +Co + 0.500O2 + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 52.732 + delta_h -337.363 #kJ/mol #By convention + -analytic -4.0115316E+2 -6.2717054E-2 3.9584488E+4 1.4340947E+2 -1.3369355E+6 + #References = S°: 87fer, 91din; Cp: 87fer, 91din; V°: 87fer; + +Co(FeO2)2(alpha) +Co(FeO2)2 + 8.000H+ = 1.000Co+2 + 2.000Fe+3 + 4.000H2O + log_k 0.769 + delta_h 38.563 #kJ/mol #74nau/ryz + -analytic -1.172307E+3 -1.8959065E-1 6.6969756E+4 4.2042598E+2 -3.1407431E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Co(OH)2(blue) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.798 + #References = LogK/DGf: 98ply/zha; + #References = LogK/DGf: 98ply/zha; V°: 01mer/vie; + +Co(OH)2(pink-pc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.203 + delta_h -93.560 #kJ/mol #98ply/zha + -analytic -3.2548549E+2 -4.3882938E-2 2.1554613E+4 1.1664714E+2 -8.1411583E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co(OH)2(pink-wc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 12.204 + delta_h -88.460 #kJ/mol #98ply/zha + -analytic -3.2559061E+2 -4.3882938E-2 2.1288222E+4 1.1664714E+2 -8.1411583E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co2SiO4 +Co2SiO4 + 4.000H+ = 2.000Co+2 + 1.000H4SiO4 + log_k 7.353 + delta_h -99.394 #kJ/mol #82wag/eva + -analytic -6.9992699E+2 -1.1052198E-1 4.0453716E+4 2.5269536E+2 -1.8426353E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 61kel/kin; V°: 82pan; + +Co3(PO4)2 +Co3(PO4)2 + 4.000H+ = 3.000Co+2 + 2.000H2PO4- + log_k 4.360 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CoCl2 +CoCl2 = 2.000Cl- + 1.000Co+2 + log_k 8.474 + delta_h -79.220 #kJ/mol #98cha + -analytic -1.5576924E+3 -2.5385132E-1 8.8980097E+4 5.6601272E+2 -5.0802554E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoCl2:6H2O +CoCl2:6H2O = 2.000Cl- + 1.000Co+2 + 6.000H2O + log_k -2.542 + delta_h 8.060 #kJ/mol #97smi/mar + -analytic -1.5511741E+3 -2.2451571E-1 8.2789246E+4 5.6132179E+2 -4.5388176E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: 94pan; + +Coesite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.913 + delta_h 16.779 #kJ/mol #78hel/del + -analytic -7.4881786E+1 -1.5356336E-2 1.7099772E+3 2.8770707E+1 -3.3717148E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +CoF2 +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.391 + delta_h -56.770 #kJ/mol #98cha + -analytic -1.6903491E+3 -2.7132265E-1 9.4540309E+4 6.1180462E+2 -5.4320174E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoHPO4 +CoHPO4 + 1.000H+ = 1.000Co+2 + 1.000H2PO4- + log_k 0.490 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Conichalcite +CaCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Cu+2 + 1.000H2O + log_k 1.290 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +CoO +CoO + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 13.774 + delta_h -105.530 #kJ/mol #95rob/hem + -analytic -3.0331783E+2 -4.7767985E-2 2.1056697E+4 1.0918952E+2 -8.4211862E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cooperite +PtS + 1.000H+ = 1.000Pt+2 + 1.000HS- + log_k -60.932 + delta_h -546.853 #kJ/mol #Internal calculation + -analytic -9.6573285E+2 -1.5547846E-1 3.5270369E+4 3.5048183E+2 -3.0565926E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Copiapite +Fe5(SO4)6(OH)2:20H2O + 2.000H+ = 4.000Fe+3 + 6.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.592 + delta_h 189.226 #kJ/mol #02hem/sea + -analytic -1.0400833E+4 -1.5545629E+0 5.7432844E+5 3.7516742E+3 -3.2165823E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Coquimbite +Fe2(SO4)3:9H2O = 2.000Fe+3 + 3.000SO4-2 + 9.000H2O + log_k -8.988 + delta_h 87.473 #kJ/mol #02hem/sea + -analytic -5.0457378E+3 -7.601657E-1 2.7965171E+5 1.819718E+3 -1.5764089E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Cordierite +Mg2Al3(AlSi5)O18 + 16.000H+ + 2.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 49.408 + delta_h -660.411 #kJ/mol #95rob/hem + -analytic -2.8575817E+3 -4.7701981E-1 1.7292169E+5 1.0300555E+3 -7.0735857E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cordierite(hydrated) +Mg2Al3(AlSi5)O18:H2O + 16.000H+ + 1.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 51.657 + delta_h -669.993 #kJ/mol #78hel/del + -analytic -2.8158585E+3 -4.7070958E-1 1.7098236E+5 1.0152376E+3 -6.9122658E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Corkite +PbFe3(PO4)(OH)6SO4 + 8.000H+ = 3.000Fe+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -1.951 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Cornetite +Cu3PO4(OH)3 + 5.000H+ = 3.000Cu+2 + 1.000H2PO4- + 3.000H2O + log_k 15.015 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Corundum(alpha) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 18.297 + delta_h -258.590 #kJ/mol #89cox/wag + -analytic -8.8185832E+2 -1.4783302E-1 5.7250215E+4 3.1491339E+2 -2.4018418E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Corundum(gamma) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 21.518 + delta_h -277.390 #kJ/mol #89cox/wag + -analytic -8.8325049E+2 -1.4837185E-1 5.8287666E+4 3.1545881E+2 -2.4067195E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 78hel/del; + +CoS(alpha) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -7.441 + delta_h -856.933 #kJ/mol #74nau/ryz + -analytic -9.8082433E+2 -1.5438094E-1 5.2331798E+4 3.5505821E+2 -3.082632E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 03dea; + +CoS(beta) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -11.070 + #References = LogK/DGf: 61kel/kin; + #References = LogK/DGf: 61kel/kin; V°: 03dea; + +CoSO4 +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.009 + delta_h -78.680 #kJ/mol #98cha + -analytic -1.6651626E+3 -2.6798761E-1 9.5301217E+4 6.0234347E+2 -5.5139714E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Cotunnite +PbCl2 = 2.000Cl- + 1.000Pb+2 + log_k -4.807 + delta_h 26.160 #kJ/mol #98cha + -analytic -1.5285807E+3 -2.4847644E-1 8.279877E+4 5.5665154E+2 -5.0890703E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Covellite +CuS + 1.000H+ = 1.000Cu+2 + 1.000HS- + log_k -22.060 + delta_h -771.914 #kJ/mol #Internal calculation + -analytic -9.6591009E+2 -1.5396767E-1 4.7082843E+4 3.5005416E+2 -3.0532461E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 84pan/stu; V°: 84pan/stu; + +Cr(element) +Cr + 0.500O2 + 2.000H+ = 1.000Cr+2 + 1.000H2O + log_k 70.926 + delta_h -574.970 #kJ/mol #By convention + -analytic -3.9811906E+2 -6.2085731E-2 4.4690912E+4 1.4249723E+2 -1.3279421E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Cr(OH)2(s) +Cr(OH)2 + 2.000H+ = 1.000Cr+2 + 2.000H2O + log_k 10.999 + delta_h -212.952 #kJ/mol #Internal calculation + -analytic -3.3948282E+2 -4.6109787E-2 2.1399517E+4 1.2208472E+2 -8.5650556E+5 + #References = LogK/DGf: 41hum/sto; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr(OH)3(s) +Cr(OH)3 + 3.000H+ = 1.000Cr+3 + 3.000H2O + log_k 9.349 + delta_h -30.126 #kJ/mol #Internal calculation + -analytic -4.8037286E+2 -6.9149432E-2 2.9750107E+4 1.7114769E+2 -1.1500436E+6 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr2(SO4)3(s) +Cr2(SO4)3 = 2.000Cr+3 + 3.000SO4-2 + log_k 4.379 + delta_h -107.370 #kJ/mol #91kna/kub + -analytic -4.983517E+3 -8.0844343E-1 2.8588851E+5 1.8002566E+3 -1.6406042E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; Cp: 91kna/kub; V°: 94pan; + +Cr2S3(s) +Cr2S3 + 1.000H+ + 0.750H2O = 2.000Cr+2 + 2.500HS- + 0.250S2O3-2 + log_k -16.703 + delta_h -2631.168 #kJ/mol #84pan/stu + -analytic -2.569488E+3 -4.131322E-1 1.383505E+5 9.3181265E+2 -8.3363903E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Crandallite +CaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k 21.043 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +CrCl2(s) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.744 + delta_h -241.066 #kJ/mol #98bal/nor + -analytic -1.5567655E+3 -2.530602E-1 9.0179283E+4 5.6558406E+2 -5.0672666E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +CrCl3(s) +CrCl3 + 0.500H2O = 2.500Cl- + 1.000Cr+2 + 0.500ClO- + 1.000H+ + log_k -15.227 + delta_h -112.165 #kJ/mol #98bal/nor + -analytic -2.1917886E+3 -3.5673616E-1 1.1696505E+5 7.9690933E+2 -7.2252838E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +Cristobalite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.160 + delta_h 16.496 #kJ/mol #04fab/sax + -analytic -7.6499595E+1 -1.5230412E-2 1.8688606E+3 2.9150764E+1 -4.6197887E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04fab/sax; S°: 04fab/sax; Cp: 04fab/sax; V°: 04fab/sax; + +Cristobalite(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.099 + #delta_h 0.000 #kJ/mol + -analytic -8.2954599E+1 -1.5481501E-2 2.6263322E+3 3.1150006E+1 -1.2588219E+5 + #References = LogK/DGf: Internal calculation; Cp: 04fab/sax; V°: 04fab/sax; + +CrO2(s) +CrO2 + 3.000H+ = 1.000Cr+3 + 0.250O2 + 1.500H2O + log_k 0.441 + delta_h 10.797 #kJ/mol #04chi + -analytic -3.9544036E+2 -6.5853987E-2 2.3130555E+4 1.4119104E+2 -1.016237E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 93bar; V°: 92wol; + +CrO3(s) +CrO3 + 1.000H2O = 1.000CrO4-2 + 2.000H+ + log_k -3.017 + delta_h -10.070 #kJ/mol #98bal/nor + -analytic -1.2885322E+3 -2.1285233E-1 7.1785289E+4 4.6789964E+2 -4.4072946E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 92wol; + +Crocoite +PbCrO4 = 1.000CrO4-2 + 1.000Pb+2 + log_k -12.550 + delta_h 48.940 #kJ/mol #76del/hep + -analytic -1.570868E+3 -2.5330672E-1 8.465467E+4 5.6987672E+2 -5.3526745E+6 + #References = LogK/DGf: 42kol/per; DHf/DHr: 76del/hep; S°: Internal calculation; Cp: 74nau/ryz; V°: 00lyd; + +Cronstedtite(Th) +Fe3SiAlO5(OH)4 + 10.000H+ = 1.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 1.000Fe+3 + 5.000H2O + log_k 98.744 + delta_h -644.313 #kJ/mol #15bla/vie + -analytic -1.6435076E+3 -2.5592947E-1 1.2183138E+5 5.8971886E+2 -4.3813826E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +CrPO4(green) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k -5.326 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrPO4(purple) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k 0.298 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrS(s) +CrS + 1.000H+ = 1.000Cr+2 + 1.000HS- + log_k 1.675 + delta_h -1045.139 #kJ/mol #84pan/stu + -analytic -9.6518362E+2 -1.5487928E-1 5.4210689E+4 3.4989598E+2 -3.0741659E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Cu(element) +Cu + 0.500O2 + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 31.600 + delta_h -214.586 #kJ/mol #By convention + -analytic -4.0433895E+2 -6.2132696E-2 3.3258027E+4 1.4458197E+2 -1.3194359E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cu3(PO4)2 +Cu3(PO4)2 + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + log_k 2.210 + delta_h -154.596 #kJ/mol #Internal calculation + -analytic -2.2061898E+3 -3.5165819E-1 1.2563737E+5 7.9557351E+2 -6.821496E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cu3(PO4)2:3H2O +Cu3(PO4)2:3H2O + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + 3.000H2O + log_k 3.979 + delta_h -142.084 #kJ/mol #Internal calculation + -analytic -2.1761185E+3 -3.4230804E-1 1.2324311E+5 7.8540337E+2 -6.6343056E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cummingtonite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 76.119 + delta_h -615.124 #kJ/mol #98hol/pow + -analytic -2.8856764E+3 -4.6647181E-1 1.71165E+5 1.0512319E+3 -6.615536E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Cuprite +Cu2O + 2.000H+ = 2.000Cu+ + 1.000H2O + log_k -1.472 + delta_h -264.638 #kJ/mol #95rob/hem + -analytic -1.8162588E+2 -2.4802858E-2 7.4534047E+3 6.7250863E+1 -3.4290774E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 78hel/del; + +Dawsonite +NaAlCO3(OH)2 + 3.000H+ = 1.000Al+3 + 1.000HCO3- + 1.000Na+ + 2.000H2O + log_k 4.324 + delta_h -76.330 #kJ/mol #76fer/stu + -analytic -1.1738544E+3 -1.847184E-1 6.6671294E+4 4.2438366E+2 -3.5978925E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76fer/stu; S°: 76fer/stu; Cp: 76fer/stu; V°: 95rob/hem; + +Diaspore +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 6.864 + delta_h -108.760 #kJ/mol #95rob/hem + -analytic -4.3752143E+2 -7.1234798E-2 2.7576638E+4 1.5621774E+2 -1.1929039E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Dickite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 9.385 + delta_h -185.218 #kJ/mol #06bla/pia + -analytic -9.8833761E+2 -1.6981612E-1 5.5980146E+4 3.5799436E+2 -2.2435754E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Diopside +CaMg(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 21.734 + delta_h -158.241 #kJ/mol #Internal calculation + -analytic -7.3256027E+2 -1.2200954E-1 4.3264387E+4 2.6840491E+2 -1.6523537E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Dolomite +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 3.533 + delta_h -65.360 #kJ/mol #95rob/hem + -analytic -1.7923634E+3 -2.8963524E-1 9.9594493E+4 6.5114488E+2 -5.6008392E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Dolomite(disordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814513E+3 -2.8852827E-1 9.9264201E+4 6.4714323E+2 -5.5534198E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Dolomite(ordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 2.754 + delta_h -60.916 #kJ/mol #78hel/del,92ajoh + -analytic -1.7923812E+3 -2.8963813E-1 9.9363286E+4 6.5115141E+2 -5.6008892E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Duftite +PbCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Cu+2 + 1.000Pb+2 + 1.000H2O + log_k -1.975 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Eastonite +KMg2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 1.000K+ + 2.000Mg+2 + 2.000H4SiO4 + 4.000H2O + log_k 46.297 + delta_h -518.108 #kJ/mol #98hol/pow + -analytic -2.2626622E+3 -3.6781449E-1 1.3974058E+5 8.1502842E+2 -5.9384003E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Edenite(alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18.000H+ + 4.000H2O = 1.000Al+3 + 2.000Ca+2 + 5.000Mg+2 + 1.000Na+ + 7.000H4SiO4 + log_k 81.914 + delta_h -695.630 #kJ/mol #97got + -analytic -3.2738397E+3 -5.2963683E-1 1.9601616E+5 1.1899835E+3 -7.8504554E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97got; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Enstatite(alpha) +MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4 + log_k 11.840 + delta_h -95.598 #kJ/mol #78hel/del + -analytic -4.0596458E+2 -6.5274481E-2 2.4728317E+4 1.4755347E+2 -9.5862765E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Epidote +Ca2FeAl2Si3O12(OH) + 13.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000Fe+3 + 3.000H4SiO4 + 1.000H2O + log_k 32.213 + delta_h -319.731 #kJ/mol #04got + -analytic -1.9683601E+3 -3.3537675E-1 1.1609664E+5 7.1303625E+2 -4.7279254E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Epsomite +MgSO4:7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.882 + delta_h 10.990 #kJ/mol #Internal calculation + -analytic -1.5513219E+3 -2.348529E-1 8.4843897E+4 5.6216047E+2 -4.9901416E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 95rob/hem; + +Erdite +NaFeS2:2H2O + 0.875H+ = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + 1.500H2O + log_k -5.502 + delta_h -1601.564 #kJ/mol #14las/pia + -analytic -1.7758919E+3 -2.7870101E-1 9.5924056E+4 6.4515997E+2 -5.7471571E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: 14las/pia; + +Eskolaite +Cr2O3 + 6.000H+ = 2.000Cr+3 + 3.000H2O + log_k 7.752 + delta_h -27.640 #kJ/mol #04chi + -analytic -9.2143736E+2 -1.4829777E-1 5.6819072E+4 3.2801756E+2 -2.5624398E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 98cha; V°: 82pan; + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000SO4-2 + 38.000H2O + log_k 56.958 + delta_h -379.834 #kJ/mol #63ber/new + -analytic -5.8739201E+3 -9.2601596E-1 3.359888E+5 2.1355777E+3 -1.816004E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 63ber/new; S°: Internal calculation; Cp: 79ede/sat; V°: 70moo/tay; + +Ettringite(Cr) +Ca6Al2(OH)12(CrO4)3:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000CrO4-2 + 38.000H2O + log_k 60.228 + delta_h -503.048 #kJ/mol #00per/pal + -analytic -5.6621419E+3 -8.8153945E-1 3.3100874E+5 2.04981E+3 -1.7523479E+7 + #References = LogK/DGf: 00per/pal; DHf/DHr: 00per/pal; S°: Internal calculation; Cp: 00per/pal; V°: 70moo/tay; + +Ettringite(Fe) +Ca6Fe2(SO4)3(OH)12:26H2O + 12.000H+ = 6.000Ca+2 + 2.000Fe+3 + 3.000SO4-2 + 38.000H2O + log_k 54.538 + delta_h -146.584 #kJ/mol #Internal calculation + -analytic -5.8142211E+3 -9.0312797E-1 3.330148E+5 2.1116997E+3 -1.8149699E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 98gla/tyr; + +Farringtonite +Mg3(PO4)2 + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + log_k 15.820 + delta_h -214.093 #kJ/mol #Internal calculation + -analytic -2.1864644E+3 -3.514523E-1 1.2767779E+5 7.9006441E+2 -6.767132E+6 + #References = LogK/DGf: 68rac/sop; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 63oet/mdo; V°: 84nri; + +Faustite +ZnAl6(PO4)4(OH)8:4H2O + 16.000H+ = 6.000Al+3 + 4.000H2PO4- + 1.000Zn+2 + 12.000H2O + log_k 19.620 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Fayalite +Fe2SiO4 + 4.000H+ = 2.000Fe+2 + 1.000H4SiO4 + log_k 19.024 + delta_h -159.491 #kJ/mol #Internal calculation + -analytic -6.8762518E+2 -1.1070573E-1 4.2630586E+4 2.4917955E+2 -1.7694972E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fe(element) +Fe + 0.500O2 + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 58.855 + delta_h -369.763 #kJ/mol #By convention + -analytic -4.014146E+2 -6.2766612E-2 4.1333856E+4 1.43645E+2 -1.3415415E+6 + #References = S°: 95par/kho; Cp: 98cha; V°: 04fab/sax; + +Fe(OH)2 +Fe(OH)2 + 2.000H+ = 1.000Fe+2 + 2.000H2O + log_k 12.849 + delta_h -88.120 #kJ/mol #Internal calculation + -analytic -2.9086021E+2 -4.4441353E-2 1.9654273E+4 1.0510539E+2 -8.0336702E+5 + #References = LogK/DGf: 53leu/kho; DHf/DHr: Internal calculation; S°: 04chi; Cp: 98cha; V°: 01mer/vie; + +Fe10S11 +Fe10S11 + 9.000H+ + 0.750H2O = 10.000Fe+2 + 10.500HS- + 0.250S2O3-2 + log_k -59.393 + delta_h -9307.558 #kJ/mol #05wal/pel + -analytic -1.0247541E+4 -1.6442491E+0 5.5479559E+5 3.713517E+3 -3.3003255E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe11S12 +Fe11S12 + 10.000H+ + 0.750H2O = 11.000Fe+2 + 11.500HS- + 0.250S2O3-2 + log_k -64.318 + delta_h -10183.030 #kJ/mol #05wal/pel + -analytic -1.1209127E+4 -1.7980662E+0 6.0722668E+5 4.0616032E+3 -3.6083435E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe2(SO4)3 +Fe2(SO4)3 = 2.000Fe+3 + 3.000SO4-2 + log_k 0.038 + delta_h -43.057 #kJ/mol #05maj/nav + -analytic -5.0254842E+3 -8.1193357E-1 2.8639722E+5 1.8156972E+3 -1.6516854E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05maj/nav; S°: 05maj/nav; Cp: 02hem/sea; V°: 95rob/hem; + +Fe7.016S8 +Fe7.016S8 + 6.032H+ + 0.738H2O = 7.016Fe+2 + 7.508HS- + 0.246S2O3-2 + log_k -47.306 + delta_h -6681.355 #kJ/mol #05wal/pel + -analytic -7.4502653E+3 -1.2023844E+0 4.0062256E+5 2.7021792E+3 -2.3877714E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe9S10 +Fe9S10 + 8.000H+ + 0.750H2O = 9.000Fe+2 + 9.500HS- + 0.250S2O3-2 + log_k -55.459 + delta_h -8430.205 #kJ/mol #05wal/pel + -analytic -9.2866178E+3 -1.490432E+0 5.0226629E+5 3.3654308E+3 -2.9923075E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +FeCl2 +FeCl2 = 2.000Cl- + 1.000Fe+2 + log_k 8.981 + delta_h -83.000 #kJ/mol #95par/kho + -analytic -1.5585132E+3 -2.5366E-1 8.9253296E+4 5.6618099E+2 -5.0857622E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl2:2H2O +FeCl2:2H2O = 2.000Cl- + 1.000Fe+2 + 2.000H2O + log_k 4.358 + delta_h -44.808 #kJ/mol #08bla + -analytic -1.5686338E+3 -2.42868E-1 8.7303116E+4 5.6888852E+2 -4.8971831E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeCl2:4H2O +FeCl2:4H2O = 2.000Cl- + 1.000Fe+2 + 4.000H2O + log_k 3.029 + delta_h -24.776 #kJ/mol #08bla + -analytic -1.6320501E+3 -2.4549264E-1 8.9188377E+4 5.9186788E+2 -4.9251642E+6 + #References = LogK/DGf: 04chr; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl2:H2O +FeCl2:H2O = 2.000Cl- + 1.000Fe+2 + 1.000H2O + log_k 6.113 + delta_h -63.904 #kJ/mol #08bla + -analytic -1.6192509E+3 -2.5484279E-1 9.1072961E+4 5.8736481E+2 -5.1123546E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl3 +FeCl3 + 0.500H2O = 2.500Cl- + 1.000Fe+2 + 0.500ClO- + 1.000H+ + log_k -2.347 + delta_h -55.698 #kJ/mol #95par/kho + -analytic -2.200554E+3 -3.5861983E-1 1.215657E+5 7.9976034E+2 -7.2500453E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl3:6H2O +FeCl3:6H2O = 3.000Cl- + 1.000Fe+3 + 6.000H2O + log_k 11.368 + delta_h 44.382 #kJ/mol #08bla + -analytic -2.3364324E+3 -3.5441283E-1 1.2873391E+5 8.4914519E+2 -7.0635904E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeO +FeO + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 13.357 + delta_h -103.790 #kJ/mol #98cha + -analytic -3.1220383E+2 -4.834456E-2 2.1654221E+4 1.1211641E+2 -8.9588453E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Ferricopiapite +Fe5(SO4)6O(OH):20H2O + 3.000H+ = 5.000Fe+3 + 6.000SO4-2 + 22.000H2O + log_k -20.520 + delta_h 272.108 #kJ/mol #02hem/sea + -analytic -1.0564876E+4 -1.583506E+0 5.8318376E+5 3.8099321E+3 -3.262022E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Ferrihydrite(2L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 3.399 + delta_h 19.492 #kJ/mol #04maj/nav + -analytic -4.163067E+2 -6.3721905E-2 2.4777197E+4 1.4849926E+2 -1.0534262E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrihydrite(6L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 2.999 + delta_h 22.692 #kJ/mol #04maj/nav + -analytic -4.1614608E+2 -6.3721905E-2 2.461005E+4 1.4849926E+2 -1.0534262E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrite(Mn) +MnFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 14.904 + delta_h -36.045 #kJ/mol #91kna/kub + -analytic -1.2061025E+3 -1.8386208E-1 7.2608251E+4 4.313399E+2 -3.1136494E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; V°: 63wyc; + +Ferrohexahydrite +FeSO4:6H2O = 1.000Fe+2 + 1.000SO4-2 + 6.000H2O + log_k -2.531 + delta_h 5.080 #kJ/mol #02hem/sea + -analytic -1.6596043E+3 -2.3653238E-1 8.9825981E+4 5.9913096E+2 -4.9951813E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 63wyc; + +Ferropargasite +Na(Ca2Fe4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Fe+2 + 1.000Na+ + 6.000H4SiO4 + log_k 83.811 + delta_h -825.949 #kJ/mol #Internal calculation + -analytic -3.6647161E+3 -6.0530059E-1 2.225286E+5 1.3277171E+3 -9.1308196E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Ferrosilite(alpha) +FeSiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000H4SiO4 + log_k 8.049 + delta_h -70.171 #kJ/mol #78hel/del,85hel + -analytic -3.7441336E+2 -6.2278443E-2 2.1736171E+4 1.3661561E+2 -8.8174094E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,85hel; S°: 78hel/del,85hel; Cp: 78hel/del,85hel; V°: 78hel/del,85hel; + +Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Fe+2 + 8.000H4SiO4 + log_k 53.666 + delta_h -430.891 #kJ/mol #Internal calculation + -analytic -2.5808755E+3 -4.3515611E-1 1.4518028E+5 9.4661918E+2 -5.778156E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +FeS(am) +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -2.990 + delta_h -882.717 #kJ/mol #Internal calculation + -analytic -9.7855552E+2 -1.5384783E-1 5.3595946E+4 3.5415352E+2 -3.0807102E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 08bla; + +FeSO4 +FeSO4 = 1.000Fe+2 + 1.000SO4-2 + log_k 1.105 + delta_h -67.140 #kJ/mol #02hem/sea + -analytic -1.6665074E+3 -2.6803428E-1 9.4749217E+4 6.0286264E+2 -5.5121344E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; Cp: 98cha; V°: 01mer/vie; + +Florencite +CeAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Ce+3 + 2.000H2PO4- + 6.000H2O + log_k 16.571 + delta_h -387.869 #kJ/mol #Internal calculation + -analytic -3.1500189E+3 -4.9720992E-1 1.8546506E+5 1.1308926E+3 -9.3817581E+6 + #References = LogK/DGf: 93sch/got; DHf/DHr: Internal calculation; S°: 93sch/got; Cp: 93sch/got; V°: 93sch/got; + +Florencite(La) +LaAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000La+3 + 2.000H2PO4- + 6.000H2O + log_k 18.168 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Fluorapatite(Natur) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k -0.910 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.767611E+3 -6.2227721E-1 2.0719688E+5 1.3699122E+3 -1.177547E+7 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Fluorapatite(Pp) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k 11.013 + #References = LogK/DGf: 84vie/tar,after 71aduf; + #References = LogK/DGf: 84vie/tar,after 71aduf; Cp: 60kel; V°: 95rob/hem; + +Fluorapatite(Synth) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k -0.950 + #References = LogK/DGf: 68mca,80bal/nor; + #References = LogK/DGf: 68mca,80bal/nor; Cp: 60kel; V°: 95rob/hem; + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.510 + delta_h 14.560 #kJ/mol #Internal calculation + -analytic -1.6496881E+3 -2.661154E-1 8.8753095E+4 5.9836998E+2 -5.314625E+6 + #References = LogK/DGf: 04gar/muc; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fluorphlogopite +KMg3(AlSi3)O10(F)2 + 8.000H+ + 2.000H2O = 1.000Al+3 + 2.000F- + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 24.004 + delta_h -318.663 #kJ/mol #95rob/hem + -analytic -3.131917E+3 -5.049797E-1 1.7879822E+5 1.134626E+3 -8.9577879E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Forsterite +Mg2SiO4 + 4.000H+ = 2.000Mg+2 + 1.000H4SiO4 + log_k 28.604 + delta_h -219.449 #kJ/mol #Internal calculation + -analytic -7.4523058E+2 -1.1637461E-1 4.8850021E+4 2.6925846E+2 -1.9178335E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Foshagite +Ca4Si3O9(OH)2:0.5H2O + 8.000H+ + 0.500H2O = 4.000Ca+2 + 3.000H4SiO4 + log_k 65.960 + delta_h -380.238 #kJ/mol #56new + -analytic -1.2585018E+3 -2.0240154E-1 8.1696099E+4 4.6241638E+2 -2.9709346E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 63wyc; + +Friedel_Salt +Ca4Al2Cl2O6:10H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 2.000Cl- + 16.000H2O + log_k 74.925 + delta_h -486.198 #kJ/mol #10bbla/bou + -analytic -3.0374795E+3 -4.7993293E-1 1.857898E+5 1.1044722E+3 -8.9418034E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Galena +PbS + 1.000H+ = 1.000Pb+2 + 1.000HS- + log_k -14.836 + delta_h -785.832 #kJ/mol #98cha + -analytic -9.2559447E+2 -1.4783473E-1 4.6673934E+4 3.3654389E+2 -3.0637316E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 78hel/del; + +Gallobeudantite +PbGa3(AsO4)(SO4)(OH)6 + 8.000H+ = 1.000H2AsO4- + 3.000Ga+3 + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -8.702 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +GaOOH +GaOOH + 3.000H+ = 1.000Ga+3 + 2.000H2O + log_k 1.484 + delta_h -42.093 #kJ/mol #Internal calculation + -analytic 1.0023293E+3 1.8221867E-1 -4.8673381E+4 -3.7313745E+2 2.7896611E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +Gaylussite +CaNa2(CO3)2:5H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 5.000H2O + log_k 11.222 + delta_h 1.696 #kJ/mol #Internal calculation + -analytic -1.7413503E+3 -2.4392783E-1 9.3840709E+4 6.3322318E+2 -5.0058535E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Gehlenite +Ca2(Al2Si)O7 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 3.000H2O + log_k 55.231 + delta_h -496.484 #kJ/mol #95rob/hem + -analytic -1.4208825E+3 -2.3883898E-1 9.5639504E+4 5.1235581E+2 -3.6663668E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Gibbsite +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 7.734 + delta_h -102.759 #kJ/mol #Internal calculation + -analytic -4.2700652E+2 -7.0855369E-2 2.6131397E+4 1.5366735E+2 -1.068398E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 78hel/del; + +Gibbsite(am) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 10.574 + delta_h -119.770 #kJ/mol #93bar + -analytic -4.4929247E+2 -6.6408411E-2 2.8481118E+4 1.6024593E+2 -1.1003056E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93bar; S°: 93bar; V°: 78hel/del; + +Gibbsite(mc) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 9.349 + delta_h -102.510 #kJ/mol #90nor/plu + -analytic -4.474939E+2 -6.6408411E-2 2.7579567E+4 1.6024593E+2 -1.1003056E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: 90nor/plu; S°: Internal calculation; V°: 78hel/del; + +Gismondine +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 38.970 + delta_h -477.047 #kJ/mol #08bla + -analytic -2.3623241E+3 -3.9758373E-1 1.3740107E+5 8.5707925E+2 -5.4934427E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 10vie; Cp: 10vie; V°: 97coo/alb; + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 + delta_h 78.360 #kJ/mol #82wag/eva + -analytic -6.2606699E+3 -9.6072689E-1 3.4399118E+5 2.270977E+3 -2.0768704E+7 + #References = LogK/DGf: 80har/wea; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 + delta_h -13.160 #kJ/mol #82wag/eva + -analytic -3.3021312E+3 -5.1053323E-1 1.8312356E+5 1.197834E+3 -1.08312E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7.000H+ + 3.000H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 + log_k 1.859 + delta_h -6.061 #kJ/mol #15bla/vie + -analytic -1.2913768E+3 -2.1105467E-1 6.897738E+4 4.6834296E+2 -3.0289483E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Al+3 + 3.000Mg+2 + 2.000Na+ + 8.000H4SiO4 + log_k 36.994 + delta_h -397.394 #kJ/mol #95rob/hem + -analytic -2.9923592E+3 -4.5495579E-1 1.6325111E+5 1.0864375E+3 -6.2996903E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Goethite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 0.359 + delta_h 38.222 #kJ/mol #03maj/gre + -analytic -4.5237594E+2 -7.4573572E-2 2.5358223E+4 1.6282127E+2 -1.1532226E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 03maj/gre; S°: Internal calculation; Cp: 03maj/gre; V°: 95rob/hem; + +Gorceixite +BaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ba+2 + 2.000H2PO4- + 6.000H2O + log_k 13.698 + #References = LogK/DGf: 89sch/her; + #References = LogK/DGf: 89sch/her; V°: Default value; + +Goyazite +SrAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Sr+2 + 6.000H2O + log_k 16.840 + delta_h -334.188 #kJ/mol #Internal calculation + -analytic -2.9263008E+3 -4.5868866E-1 1.7030224E+5 1.052665E+3 -8.5380877E+6 + #References = LogK/DGf: 89sch/her; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Greenalite +Fe3Si2O5(OH)4 + 6.000H+ = 3.000Fe+2 + 2.000H4SiO4 + 1.000H2O + log_k 21.762 + delta_h -177.218 #kJ/mol #83miy/kle + -analytic -1.0283665E+3 -1.6538517E-1 5.965835E+4 3.7468953E+2 -2.4713913E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 78hel/del; + +Greenockite +CdS + 1.000H+ = 1.000Cd+2 + 1.000HS- + log_k -14.820 + delta_h -812.203 #kJ/mol #06deo/nav + -analytic -9.3407344E+2 -1.4889994E-1 4.7625858E+4 3.3842378E+2 -2.9777133E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06deo/nav; S°: 06bla/pia; Cp: 99yun/glu; V°: 95rob/hem; + +Greenrust(Cl) +Fe4(OH)8Cl + 8.000H+ = 1.000Cl- + 3.000Fe+2 + 1.000Fe+3 + 8.000H2O + log_k 32.314 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(CO3) +Fe6(OH)12CO3:2H2O + 13.000H+ = 1.000HCO3- + 4.000Fe+2 + 2.000Fe+3 + 14.000H2O + log_k 45.318 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(OH) +Fe3O2(OH)4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 6.000H2O + log_k 17.169 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(SO3) +Fe8(OH)16SO3:4H2O + 14.000H+ = 8.000Fe+2 + 1.000SO4-2 + 19.000H2O + log_k 89.151 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust2(SO4) +Fe6(OH)12SO4:2H2O + 12.000H+ = 4.000Fe+2 + 1.000SO4-2 + 2.000Fe+3 + 14.000H2O + log_k 37.483 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greigite +Fe3S4 + 2.000H+ + 0.750H2O = 3.000Fe+2 + 3.500HS- + 0.250S2O3-2 + log_k -21.888 + delta_h -3219.517 #kJ/mol #08bla + -analytic -3.570201E+3 -5.6427322E-1 1.9194922E+5 1.2935617E+3 -1.1385836E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 08bla; V°: 90rob/cam; + +Grossular +Ca3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 3.000H4SiO4 + log_k 49.356 + delta_h -449.383 #kJ/mol #95rob/hem + -analytic -1.7898762E+3 -3.0785068E-1 1.0917507E+5 6.518296E+2 -4.2728457E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Grunerite +Fe7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Fe+2 + 8.000H4SiO4 + log_k 48.006 + delta_h -409.914 #kJ/mol #95rob/hem + -analytic -2.6902892E+3 -4.4886859E-1 1.4998014E+5 9.8514049E+2 -6.0960086E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Guerinite +Ca5H2(AsO4)4:9H2O + 6.000H+ = 4.000H2AsO4- + 5.000Ca+2 + 9.000H2O + log_k 19.677 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: 00bla/bid; + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.607 + delta_h -1.054 #kJ/mol #CODATA87 + -analytic -1.5780732E+3 -2.5084443E-1 8.6902239E+4 5.7206662E+2 -5.2231969E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: CODATA87; S°: CODATA87; Cp: 74nau/ryz; V°: 95rob/hem; + +Gyrolite +Ca2Si3O7.5(OH):2H2O + 4.000H+ + 1.500H2O = 2.000Ca+2 + 3.000H4SiO4 + log_k 22.340 + delta_h -122.848 #kJ/mol #10abla/bou + -analytic -6.8755561E+2 -1.1318025E-1 3.8602432E+4 2.5449685E+2 -1.3839182E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Halite +NaCl = 1.000Cl- + 1.000Na+ + log_k 1.594 + delta_h 3.700 #kJ/mol #78hel/del, 98cha + -analytic -7.5224954E+2 -1.1904958E-1 4.1385703E+4 2.7417933E+2 -2.4809109E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del, 98cha; S°: 98cha; Cp: 78hel/del; V°: 78hel/del; + +Halloysite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 10.322 + delta_h -192.418 #kJ/mol #06bla/pia + -analytic -1.0007791E+3 -1.6597303E-1 5.8190625E+4 3.6071492E+2 -2.4135956E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Halotrichite +FeAl2(SO4)4:22H2O = 2.000Al+3 + 1.000Fe+2 + 4.000SO4-2 + 22.000H2O + log_k -8.268 + delta_h -51.420 #kJ/mol #02hem/sea + -analytic -6.5973401E+3 -9.5997803E-1 3.6022096E+5 2.3813523E+3 -2.0036447E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Hedenbergite +CaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Fe+2 + 2.000H4SiO4 + log_k 19.962 + delta_h -145.672 #kJ/mol #Internal calculation + -analytic -7.0088314E+2 -1.1895508E-1 4.0925244E+4 2.573353E+2 -1.5744594E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Hellyerite +NiCO3:6H2O + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + 6.000H2O + log_k 2.811 + delta_h -8.036 #kJ/mol #Internal calculation + -analytic -7.2497477E+2 -1.1756105E-1 4.0155828E+4 2.6463372E+2 -2.3703872E+6 + #References = LogK/DGf: 02wal/pre; DHf/DHr: Internal calculation; S°: 02wal/pre; Cp: 13bla/gab; V°: 02wal/pre; + +Hematite +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k -0.048 + delta_h 68.503 #kJ/mol #90hem + -analytic -8.7606837E+2 -1.4278141E-1 5.020992E+4 3.1370037E+2 -2.3152594E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Hemicarboaluminate +Ca8Al4CO16:22H2O + 27.000H+ = 4.000Al+3 + 1.000HCO3- + 8.000Ca+2 + 35.000H2O + log_k 183.649 + delta_h -1204.541 #kJ/mol #Internal calculation + -analytic -4.0960967E+3 -6.33474E-1 2.7433851E+5 1.485131E+3 -1.1234344E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hemihydroxichloride(Ca) +Ca2(OH)2Cl2:H2O + 2.000H+ = 2.000Ca+2 + 2.000Cl- + 3.000H2O + log_k 26.529 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 + log_k 2.461 + delta_h -155.114 #kJ/mol #09bla + -analytic -1.628558E+3 -2.8912394E-1 7.9875598E+4 5.9919633E+2 -2.9650422E+6 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 + log_k 2.801 + delta_h -142.782 #kJ/mol #09bla + -analytic -1.6826166E+3 -2.8483288E-1 8.32622E+4 6.1698675E+2 -3.1660021E+6 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Hexahydrite +MgSO4:6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.642 + delta_h -4.625 #kJ/mol #Internal calculation + -analytic -1.5635759E+3 -2.3958884E-1 8.6359372E+4 5.6613697E+2 -5.0804651E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Hg(l) +Hg = 1.000Hg + log_k -6.502 + delta_h -109.553 #kJ/mol #By convention + -analytic 1.6301862E+2 2.9252808E-2 -1.3987911E+4 -5.8730822E+1 1.24437E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hg2SO4 +Hg2SO4 = 1.000Hg2+2 + 1.000SO4-2 + log_k -6.192 + delta_h -105.593 #kJ/mol #89cox/wag + -analytic -1.5653551E+3 -2.5198692E-1 8.5552386E+4 5.6783708E+2 -5.1315194E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Hg3(OH)3PO4 +Hg3(OH)3PO4 + 5.000H+ = 3.000Hg+2 + 1.000H2PO4- + 3.000H2O + log_k -2.189 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +Hg3(PO4)2 +Hg3(PO4)2 + 4.000H+ = 3.000Hg+2 + 2.000H2PO4- + log_k -10.175 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgCO3.2HgO +HgCO3(HgO)2 + 5.000H+ = 1.000HCO3- + 3.000Hg+2 + 2.000H2O + log_k -0.871 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgHPO4 +HgHPO4 + 1.000H+ = 1.000Hg+2 + 1.000H2PO4- + log_k -5.887 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgO(cr) +HgO + 2.000H+ = 1.000Hg+2 + 1.000H2O + log_k 2.444 + delta_h -24.830 #kJ/mol #89cox/wag + -analytic -2.6918944E+2 -4.062154E-2 1.509946E+4 9.7449556E+1 -7.1398761E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hilgenstockite +Ca4O(PO4)2 + 6.000H+ = 4.000Ca+2 + 2.000H2PO4- + 1.000H2O + log_k 23.593 + #References = LogK/DGf: 84vie/tar,after 71bduf; + #References = LogK/DGf: 84vie/tar,after 71bduf; V°: Default value; + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.170H2O + log_k 36.950 + delta_h -219.135 #kJ/mol #56new + -analytic -5.190987E+2 -8.4848571E-2 3.6710332E+4 1.9067891E+2 -1.2092747E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 95dai/pos; + +Hinsdalite +PbAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k 6.683 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +Hopeite(alpha) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k -10.611 + delta_h -106.828 #kJ/mol #84vie/tar, after 78yag + -analytic -2.236721E+3 -3.2581228E-1 1.2372475E+5 8.0060834E+2 -6.4694289E+6 + #References = LogK/DGf: 73bnri,76smi/mar; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: 63wyc; + +Hopeite(beta) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 8.460 + delta_h -117.328 #kJ/mol #79vol + -analytic -2.2194893E+3 -3.2581228E-1 1.242732E+5 8.0060834E+2 -6.4694289E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: 79vol; S°: Internal calculation; V°: 63wyc; + +Huntite +CaMg3(CO3)4 + 4.000H+ = 4.000HCO3- + 1.000Ca+2 + 3.000Mg+2 + log_k 42.027 + delta_h -351.140 #kJ/mol #73hem/rob + -analytic -3.6441569E+3 -5.8648612E-1 2.1369929E+5 1.3223465E+3 -1.1357584E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Hydrocalumnite(Cr) +(CaCrO4)Al2O3(CaO)3:15H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000CrO4-2 + 21.000H2O + log_k 71.313 + delta_h -541.448 #kJ/mol #01per/pal + -analytic -3.5783207E+3 -5.0255465E-1 2.139394E+5 1.2884901E+3 -9.4556278E+6 + #References = LogK/DGf: 01per/pal; DHf/DHr: 01per/pal; S°: Internal calculation; V°: Default value; + +Hydrocerussite +Pb3(CO3)2(OH)2 + 4.000H+ = 2.000HCO3- + 3.000Pb+2 + 2.000H2O + log_k 2.747 + delta_h -34.559 #kJ/mol #83san/bar + -analytic -2.0958245E+3 -3.1542372E-1 1.1585472E+5 7.5875556E+2 -6.5296475E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: 83san/bar; S°: Internal calculation; V°: 63wyc; + +Hydromagnesite +Mg5(OH)2(CO3)4:4H2O + 6.000H+ = 4.000HCO3- + 5.000Mg+2 + 6.000H2O + log_k 30.992 + delta_h -293.700 #kJ/mol #99kon/kon + -analytic -3.9533154E+3 -6.2370002E-1 2.2665545E+5 1.4330902E+3 -1.2092221E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 78hel/del; V°: 78hel/del; + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.642 + delta_h -81.770 #kJ/mol #87gar/par + -analytic -1.5067301E+3 -2.4695275E-1 8.6378175E+4 5.4864605E+2 -4.9159323E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 95rob/hem; V°: 95rob/hem; + +Hydrotalcite +Mg4Al2O7:10H2O + 14.000H+ = 2.000Al+3 + 4.000Mg+2 + 17.000H2O + log_k 73.735 + delta_h -584.221 #kJ/mol #Internal calculation + -analytic -2.1319886E+3 -3.089556E-1 1.4017778E+5 7.6446731E+2 -5.6842725E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydrotalcite(CO3) +Mg4Al2(OH)12(CO3):2H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Mg+2 + 14.000H2O + log_k 61.185 + delta_h -557.469 #kJ/mol #Internal calculation + -analytic -2.7259893E+3 -4.1336153E-1 1.7153982E+5 9.7916011E+2 -7.8046336E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydroxichloride(Ca) +CaOHCl + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 1.000H2O + log_k 13.193 + delta_h -82.086 #kJ/mol #Internal calculation + -analytic -9.0785233E+2 -1.4800871E-1 5.3456912E+4 3.3079406E+2 -2.9022986E+6 + #References = LogK/DGf: 97all/dol,06bod/las; DHf/DHr: Internal calculation; S°: 97all/dol,06bod/las; Cp: 97all/dol; V°: Default value; + +Hydroxichloride(Ca:13H2O) +Ca4Cl2(OH)6:13H2O + 6.000H+ = 4.000Ca+2 + 2.000Cl- + 19.000H2O + log_k 68.724 + delta_h -271.930 #kJ/mol #82wag/eva + -analytic -2.5144134E+3 -3.3619106E-1 1.4584355E+5 9.1581072E+2 -6.3916917E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxichloride(Ca:H2O) +CaCl(OH):H2O + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 2.000H2O + log_k 11.350 + delta_h -63.609 #kJ/mol #Internal calculation + -analytic -9.0320997E+2 -1.463023E-1 5.2136315E+4 3.2952491E+2 -2.8511568E+6 + #References = LogK/DGf: 06bod/las; DHf/DHr: Internal calculation; S°: 06bod/las; Cp: 06bod/las; V°: Default value; + +Hydroxichloride(Mg:4H2O) +Mg2Cl(OH)3:4H2O + 3.000H+ = 1.000Cl- + 2.000Mg+2 + 7.000H2O + log_k 26.028 + delta_h -154.690 #kJ/mol #82wag/eva + -analytic -1.3894413E+3 -1.917876E-1 8.1521697E+4 5.019129E+2 -3.7979984E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxyapatite(Natur) +Ca5(PO4)3(OH) + 7.000H+ = 5.000Ca+2 + 3.000H2PO4- + 1.000H2O + log_k 14.335 + delta_h -178.395 #kJ/mol #Internal calculation + -analytic -3.0691022E+3 -5.0928107E-1 1.7215888E+5 1.1170822E+3 -9.4486356E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Illite(Al) +K0.85Al2.85Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.850Al+3 + 0.850K+ + 3.150H4SiO4 + log_k 13.020 + delta_h -266.373 #kJ/mol #15bla/vie + -analytic -1.5387534E+3 -2.5698564E-1 8.8502308E+4 5.5542116E+2 -3.8044185E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeII) +K0.85Fe0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.250Fe+2 + 0.850K+ + 3.400H4SiO4 + log_k 9.455 + delta_h -216.501 #kJ/mol #15bla/vie + -analytic -1.4595683E+3 -2.4184666E-1 8.2260382E+4 5.2766954E+2 -3.5962958E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeIII) +K0.85Fe0.25Al2.6Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.600Al+3 + 0.250Fe+3 + 0.850K+ + 3.150H4SiO4 + log_k 12.366 + delta_h -237.562 #kJ/mol #15bla/vie + -analytic -1.5384465E+3 -2.5637966E-1 8.82495E+4 5.5525367E+2 -3.7937089E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(IMt2) +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.376Mg0.241)O10(OH)2 + 8.452H+ + 1.548H2O = 2.040Al+3 + 0.292Fe+3 + 0.762K+ + 0.241Mg+2 + 0.044Na+ + 3.387H4SiO4 + 0.084Fe+2 + log_k 11.522 + delta_h -201.933 #kJ/mol #12gai/bla + -analytic -1.4826764E+3 -2.515287E-1 8.2740664E+4 5.3786616E+2 -3.4878725E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Illite(Mg) +K0.85Mg0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.850K+ + 0.250Mg+2 + 3.400H4SiO4 + log_k 11.011 + delta_h -225.651 #kJ/mol #15bla/vie + -analytic -1.4676871E+3 -2.4262682E-1 8.3182692E+4 5.3052138E+2 -3.6178935E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Ilmenite +FeTiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000Ti(OH)4 + log_k 1.817 + delta_h -87.445 #kJ/mol #Internal calculation + -analytic -8.0200194E+2 -8.5185125E-2 4.4828449E+4 2.8202101E+2 -1.6872918E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Imogolite +Al2SiO3(OH)4 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 3.000H2O + log_k 13.079 + delta_h -205.884 #kJ/mol #82far/fra + -analytic -9.9685396E+2 -1.5191817E-1 5.9250133E+4 3.5684713E+2 -2.355096E+6 + #References = LogK/DGf: 96su/har; DHf/DHr: 82far/fra; S°: Internal calculation; V°: 90rob/cam; + +Jacobsite +Mn(FeO2)2 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 15.737 + delta_h -38.555 #kJ/mol #73bar/kna + -analytic -1.1571204E+3 -1.8677406E-1 7.0158142E+4 4.1537986E+2 -3.0755137E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Jadeite +NaAl(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Al+3 + 1.000Na+ + 2.000H4SiO4 + log_k 7.553 + delta_h -100.168 #kJ/mol #95rob/hem + -analytic -7.347264E+2 -1.230073E-1 4.0419614E+4 2.6777329E+2 -1.7069016E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Jaffeite +Ca6(Si2O7)(OH)6 + 12.000H+ = 6.000Ca+2 + 2.000H4SiO4 + 5.000H2O + log_k 114.057 + delta_h -636.767 #kJ/mol #10abla/bou + -analytic -1.5349618E+3 -2.439677E-1 1.0904909E+5 5.6451902E+2 -3.6321747E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Jarosite(Ag) +AgFe3(SO4)2(OH)6 + 6.000H+ = 1.000Ag+ + 3.000Fe+3 + 2.000SO4-2 + 6.000H2O + log_k -11.585 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Cr) +KFe3(CrO4)2(OH)6 + 6.000H+ = 2.000CrO4-2 + 3.000Fe+3 + 1.000K+ + 6.000H2O + log_k -17.953 + delta_h 187.025 #kJ/mol #96bbar/pal + -analytic -4.3142513E+3 -6.6392259E-1 2.367507E+5 1.5553893E+3 -1.3203161E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96bbar/pal; S°: 96bbar/pal; V°: Default value; + +Jarosite(H) +(H3O)Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 2.000SO4-2 + 7.000H2O + log_k -5.148 + delta_h 100.355 #kJ/mol #04maj/ste + -analytic -4.1136071E+3 -6.6032279E-1 2.3021634E+5 1.4862583E+3 -1.2841946E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04maj/ste; S°: 04maj/ste; Cp: 04maj/ste; V°: 90rob/cam; + +Jarosite(K) +KFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -11.002 + delta_h 193.445 #kJ/mol #03dro/nav + -analytic -4.0725038E+3 -6.6132758E-1 2.2330981E+5 1.4763122E+3 -1.2742552E+7 + #References = LogK/DGf: 96abar/pal; DHf/DHr: 03dro/nav; S°: Internal calculation; Cp: 03dro/nav; V°: 76men/sab; + +Jarosite(Na) +NaFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 6.730 + delta_h 48.745 #kJ/mol #93sto + -analytic -4.1386952E+3 -6.6780193E-1 2.3397518E+5 1.4972138E+3 -1.2888144E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sto; S°: 93sto; Cp: 93sto; V°: 08bas/pet; + +Jarosite(NH4) +NH4Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 1.000NH3 + 2.000SO4-2 + 6.000H2O + log_k -19.030 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Pb) +Pb0.5Fe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 0.500Pb+2 + 2.000SO4-2 + 6.000H2O + log_k -11.456 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jennite +Ca9Si6H22O32 + 18.000H+ = 9.000Ca+2 + 6.000H4SiO4 + 8.000H2O + log_k 147.327 + delta_h -751.765 #kJ/mol #10abla/bou + -analytic -2.6307573E+3 -4.0861633E-1 1.6862399E+5 9.7047348E+2 -5.9582818E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92tay; + +K(element) +K + 0.250O2 + 1.000H+ = 1.000K+ + 0.500H2O + log_k 70.991 + delta_h -392.022 #kJ/mol #By convention + -analytic -9.1374135E+1 -1.3192528E-2 2.6268854E+4 3.3391282E+1 -3.9402402E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +K2CO3 +K2CO3 + 1.000H+ = 1.000HCO3- + 2.000K+ + log_k 15.735 + delta_h -46.500 #kJ/mol #74nau/ryz + -analytic -7.2554552E+2 -1.1522314E-1 4.2944444E+4 2.6627093E+2 -2.4243191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +K2O +K2O + 2.000H+ = 2.000K+ + 1.000H2O + log_k 84.105 + delta_h -426.940 #kJ/mol #98cha + -analytic -1.2949969E+2 -1.849469E-2 3.0142621E+4 4.9758117E+1 -4.5365715E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +K2SO4.FeSO4:6H2O +K2Fe(SO4)2:6H2O = 1.000Fe+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.612 + delta_h 152.806 #kJ/mol #Internal calculation + -analytic -3.3166296E+3 -4.9665326E-1 1.749773E+5 1.208945E+3 -1.0510546E+7 + #References = LogK/DGf: 04chr; DHf/DHr: Internal calculation; S°: 78hel/del; V°: Default value; + +Kainite +KMgClSO4:3H2O = 1.000Cl- + 1.000K+ + 1.000Mg+2 + 1.000SO4-2 + 3.000H2O + log_k -0.191 + delta_h -12.950 #kJ/mol #82wag/eva + -analytic -2.4715831E+3 -3.750269E-1 1.3589053E+5 8.9538701E+2 -7.8359036E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 95rob/hem; + +Kalicinite +KHCO3 = 1.000HCO3- + 1.000K+ + log_k 0.267 + delta_h 20.250 #kJ/mol #74nau/ryz + -analytic -6.4282447E+2 -1.0327343E-1 3.4628329E+4 2.3515917E+2 -2.1465615E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 90rob/cam; + +Kalsilite(alpha) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 11.202 + delta_h -120.371 #kJ/mol #78hel/del + -analytic -6.0320192E+2 -1.0110047E-1 3.5920601E+4 2.1876915E+2 -1.5343817E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Kalsilite(beta) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 10.633 + #delta_h 0.000 #kJ/mol + -analytic -5.8442108E+2 -9.9203495E-2 3.5030038E+4 2.1219208E+2 -1.5925147E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Kaolinite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 6.471 + delta_h -169.718 #kJ/mol #01fia/nav + -analytic -9.8589763E+2 -1.6937521E-1 5.5087963E+4 3.5699227E+2 -2.2447679E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fia/nav; S°: 91rob/hem; Cp: 91rob/hem; V°: 95rob/hem; + +KatoiteSi1 +Ca3Al2(SiO4)1(OH)8 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 1.000H4SiO4 + 8.000H2O + log_k 71.157 + delta_h -545.767 #kJ/mol #Internal calculation + -analytic -1.5900906E+3 -2.5746139E-1 1.073972E+5 5.7530205E+2 -4.0668066E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 10bbla/bou; + +KCl.MgCl2:6H2O +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.388 + #References = LogK/DGf: 93bal/chr; + #References = LogK/DGf: 93bal/chr; V°: 78hel/del; + +KH2PO4 +KH2PO4 = 1.000K+ + 1.000H2PO4- + log_k 0.278 + delta_h 15.960 #kJ/mol #74nau/ryz + -analytic -6.8356427E+2 -1.1018905E-1 3.6862491E+4 2.4991571E+2 -2.2527827E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Kieserite +MgSO4:H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 + delta_h -51.464 #kJ/mol #Internal calculation + -analytic -1.675392E+3 -2.6430477E-1 9.4859468E+4 6.0553128E+2 -5.5499544E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Kornelite +Fe2(SO4)3:7H2O = 2.000Fe+3 + 3.000SO4-2 + 7.000H2O + log_k -7.878 + delta_h 63.133 #kJ/mol #02hem/sea + -analytic -5.0601867E+3 -7.7002704E-1 2.8197413E+5 1.8248979E+3 -1.5951453E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Krausite(Cr) +KFe(CrO4)2:2H2O = 2.000CrO4-2 + 1.000Fe+3 + 1.000K+ + 2.000H2O + log_k -19.391 + delta_h 126.422 #kJ/mol #98bar/pal + -analytic -3.0951955E+3 -5.1208975E-1 1.6928317E+5 1.1232185E+3 -1.0544992E+7 + #References = LogK/DGf: 98bar/pal; DHf/DHr: 98bar/pal; S°: Internal calculation; Cp: 98bar/pal; V°: Default value; + +Kyanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 15.929 + delta_h -242.655 #kJ/mol #Internal calculation + -analytic -9.485757E+2 -1.6240697E-1 5.8492435E+4 3.4098741E+2 -2.4009295E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +La2O3glass +La2O3 + 6.000H+ = 2.000La+3 + 3.000H2O + log_k 78.615 + #References = LogK/DGf: 92plo/wic; + #References = LogK/DGf: 92plo/wic; V°: Default value; + +Lanarkite +Pb2SO5 + 2.000H+ = 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k 2.630 + delta_h -39.234 #kJ/mol #Internal calculation + -analytic -1.9604686E+3 -3.0210769E-1 1.1025931E+5 7.0955048E+2 -6.4337692E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: 74nau/ryz; + +Lansfordite +MgCO3:5H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 5.000H2O + log_k 5.287 + delta_h -11.810 #kJ/mol #99kon/kon + -analytic -9.2863008E+2 -1.2359468E-1 4.9906125E+4 3.3602233E+2 -2.4965615E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; V°: 63wyc; + +Larnite(alpha) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.038 + delta_h -240.494 #kJ/mol #95rob/hem + -analytic -5.3892335E+2 -9.1993849E-2 3.847885E+4 1.982105E+2 -1.25589E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,60kel; Cp: 78hel/del,60kel; V°: 78hel/del,60kel; + +Larnite(beta) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.317 + #delta_h 0.000 #kJ/mol + -analytic -5.4348923E+2 -9.2133718E-2 3.9158937E+4 1.9957422E+2 -1.3242947E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Larnite(gamma) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 41.439 + #delta_h 0.000 #kJ/mol + -analytic -5.187959E+2 -9.0929534E-2 3.8574283E+4 1.9110002E+2 -1.3242947E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Laumontite +Ca(Al2Si4)O12:4H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 11.673 + delta_h -213.577 #kJ/mol #96kis/nav + -analytic -1.3452439E+3 -2.3274579E-1 7.3108028E+4 4.9030577E+2 -2.8556958E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Laurelite +PbF2 = 2.000F- + 1.000Pb+2 + log_k -7.522 + delta_h 6.530 #kJ/mol #98cha + -analytic -1.6567833E+3 -2.6527112E-1 9.0348537E+4 6.007234E+2 -5.4339956E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Laurionite +PbClOH + 1.000H+ = 1.000Cl- + 1.000Pb+2 + 1.000H2O + log_k 0.620 + delta_h 6.285 #kJ/mol #Internal calculation + -analytic -9.2015889E+2 -1.425926E-1 5.0121058E+4 3.3475251E+2 -2.9457123E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Laurite +RuS2 + 0.750H2O = 1.000Ru+2 + 1.500HS- + 0.250S2O3-2 + log_k -70.816 + delta_h -1168.171 #kJ/mol #Internal calculation + -analytic -1.6080494E+3 -2.6004134E-1 6.8333168E+4 5.8390348E+2 -5.2675697E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.891 + delta_h -24.030 #kJ/mol #74nau/ryz + -analytic -1.7166655E+3 -2.5173008E-1 9.4720451E+4 6.1946915E+2 -5.3071504E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 95rob/hem; + +Leonite +K2Mg(SO4)2:4H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 4.000H2O + log_k -3.981 + delta_h 15.290 #kJ/mol #74nau/ryz + -analytic -3.2370487E+3 -4.8641433E-1 1.7742068E+5 1.1719169E+3 -1.038381E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Lepidocrocite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 1.847 + delta_h 27.622 #kJ/mol #03maj/gre + -analytic -4.3383044E+2 -6.9925424E-2 2.5170237E+4 1.5548345E+2 -1.1227055E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Libenthenite +Cu2PO4OH + 3.000H+ = 2.000Cu+2 + 1.000H2PO4- + 1.000H2O + log_k 6.871 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Lime +CaO + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 32.699 + delta_h -193.910 #kJ/mol #89cox/wag + -analytic -2.2981557E+2 -3.8112701E-2 2.1667824E+4 8.4052037E+1 -6.0246011E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Linnaeite +Co3S4 + 2.000H+ + 0.750H2O = 3.000Co+2 + 3.500HS- + 0.250S2O3-2 + log_k -49.968 + delta_h -3058.828 #kJ/mol #95rob/hem + -analytic -3.5384953E+3 -5.7069446E-1 1.8185875E+5 1.2839328E+3 -1.1403739E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Litharge +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.631 + delta_h -65.501 #kJ/mol #98cha + -analytic -3.563847E+2 -5.7066663E-2 2.2379673E+4 1.3050539E+2 -1.0630718E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Lizardite +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.081 + delta_h -247.218 #kJ/mol #04eva + -analytic -1.117212E+3 -1.7478888E-1 6.7935984E+4 4.0603359E+2 -2.680649E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 95rob/hem; + +Loellingite +FeAs2 + 2.000H+ + 2.000H2O = 2.000AsH3 + 1.000Fe+2 + 1.000O2 + log_k -119.076 + delta_h -1215.463 #kJ/mol #Internal calculation + -analytic 1.411125E+2 2.2260988E-2 -4.8195613E+4 -4.7832872E+1 1.1718775E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Mackinawite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.540 + delta_h -879.578 #kJ/mol #Internal calculation + -analytic -9.7649823E+2 -1.5351376E-1 5.3325403E+4 3.5340009E+2 -3.0749484E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 63wyc; + +Maghemite(disordered) +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k 2.836 + delta_h 50.373 #kJ/mol #03maj/gre + -analytic -8.8036566E+2 -1.4332938E-1 5.1397964E+4 3.1512919E+2 -2.3308743E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Magnesiochromite +MgCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Mg+2 + 4.000H2O + log_k 22.175 + delta_h -137.370 #kJ/mol #95rob/hem + -analytic -1.3008844E+3 -2.0539954E-1 8.2056835E+4 4.6453838E+2 -3.590453E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Magnesioferrite +MgFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mg+2 + 4.000H2O + log_k 19.251 + delta_h -72.516 #kJ/mol #73bar/kna + -analytic -1.3050893E+3 -2.030592E-1 8.091508E+4 4.6655307E+2 -3.6413273E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Magnesite(Natur) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 1.415 + delta_h -38.990 #kJ/mol #99kon/kon + -analytic -9.3271446E+2 -1.4911657E-1 5.2089668E+4 3.3809675E+2 -2.90857E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 95rob/hem; V°: 78hel/del; + +Magnesite(Synth) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 2.227 + delta_h -43.630 #kJ/mol #95rob/hem + -analytic -9.3271499E+2 -1.4911657E-1 5.2332032E+4 3.3809675E+2 -2.90857E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Magnetite +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 10.356 + delta_h -17.831 #kJ/mol #90hem + -analytic -1.1631852E+3 -1.8861061E-1 6.9308057E+4 4.1714384E+2 -3.1005717E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Magnetite(am) +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 14.589 + delta_h -41.989 #kJ/mol #Internal calculation + -analytic -1.1631852E+3 -1.8861061E-1 7.0569905E+4 4.1714384E+2 -3.1005717E+6 + #References = LogK/DGf: 98bre/lin; DHf/DHr: Internal calculation; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Malachite +Cu2(OH)2(CO3) + 3.000H+ = 1.000HCO3- + 2.000Cu+2 + 2.000H2O + log_k 5.169 + delta_h -65.926 #kJ/mol #Internal calculation + -analytic -1.2433609E+3 -1.9656033E-1 6.8823291E+4 4.514828E+2 -3.6325842E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +Manganosite +MnO + 2.000H+ = 1.000Mn+2 + 1.000H2O + log_k 18.356 + delta_h -121.934 #kJ/mol #Internal calculation + -analytic -3.0659429E+2 -4.7374303E-2 2.2223817E+4 1.1078223E+2 -8.5224618E+5 + #References = LogK/DGf: 78hel/del,82wag/eva; DHf/DHr: Internal calculation; S°: 78hel/del,82wag/eva; Cp: 78hel/del,82wag/eva; V°: 78hel/del,82wag/eva; + +Mansfieldite +AlAsO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2AsO4- + 2.000H2O + log_k -2.741 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Marcassite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -22.861 + delta_h -1413.782 #kJ/mol #76gro/wes + -analytic -1.6065259E+3 -2.5998313E-1 8.2303131E+4 5.8363906E+2 -5.2486093E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76gro/wes; S°: 76gro/wes; Cp: 95rob/hem; V°: 95rob/hem; + +Margarite +CaAl2(Al2Si2)O10(OH)2 + 14.000H+ = 4.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + 4.000H2O + log_k 36.984 + delta_h -518.308 #kJ/mol #95rob/hem + -analytic -2.1229088E+3 -3.5998623E-1 1.3002189E+5 7.6440042E+2 -5.3630992E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Massicot +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.742 + delta_h -66.848 #kJ/mol #98cha + -analytic -3.4244788E+2 -5.404025E-2 2.1867688E+4 1.2514125E+2 -1.0396973E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.321 + delta_h 12.450 #kJ/mol #95par/kho + -analytic -1.6552153E+3 -2.3204983E-1 8.905843E+4 5.9755167E+2 -4.9092281E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; V°: 95rob/hem; + +Mercallite +KHSO4 = 1.000K+ + 1.000SO4-2 + 1.000H+ + log_k -1.400 + delta_h -0.590 #kJ/mol #74nau/ryz + -analytic -1.3844563E+3 -2.2459138E-1 7.7602064E+4 5.0277535E+2 -4.8309273E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Merlinoite(K) +K1.04Al1.04Si1.96O6:1.69H2O + 4.160H+ + 0.150H2O = 1.040Al+3 + 1.040K+ + 1.960H4SiO4 + log_k 9.474 + delta_h -105.628 #kJ/mol #09bla + -analytic -6.5093001E+2 -1.0679723E-1 3.6895381E+4 2.3667889E+2 -1.524412E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merlinoite(Na) +Na1.04Al1.04Si1.96O6:2.27H2O + 4.160H+ = 1.040Al+3 + 1.040Na+ + 1.960H4SiO4 + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol #09bla + -analytic -6.9150391E+2 -1.1117277E-1 3.9599453E+4 2.5078389E+2 -1.6379226E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merwinite +Ca3Mg(SiO4)2 + 8.000H+ = 3.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 69.275 + delta_h -454.214 #kJ/mol #Internal calculation + -analytic -1.2658462E+3 -2.0682686E-1 8.6359915E+4 4.6180063E+2 -3.161213E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Metacinnabar +HgS + 0.375H2O = 0.500Hg2+2 + 0.750HS- + 0.125S2O3-2 + log_k -26.849 + delta_h -665.454 #kJ/mol #Internal calculation + -analytic -7.4895143E+2 -1.2091262E-1 3.3202511E+4 2.7243241E+2 -2.4290831E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Mg(element) +Mg + 0.500O2 + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 122.773 + delta_h -746.763 #kJ/mol #89cox/wag + -analytic -4.08313E+2 -6.2313851E-2 6.1313219E+4 1.4516509E+2 -1.3496343E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Mg3(PO4)2:22H2O +Mg3(PO4)2:22H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 22.000H2O + log_k 15.993 + #References = LogK/DGf: 63tay/fra; + #References = LogK/DGf: 63tay/fra; V°: 63wyc; + +MgCl2.FeCl2:8H2O +MgFeCl4:8H2O = 4.000Cl- + 1.000Fe+2 + 1.000Mg+2 + 8.000H2O + log_k 8.587 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +MgHPO4 +MgHPO4 + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + log_k -5.815 + #References = LogK/DGf: 70web/rac; + #References = LogK/DGf: 70web/rac; V°: Default value; + +MgSO4 +MgSO4 = 1.000Mg+2 + 1.000SO4-2 + log_k 9.104 + delta_h -114.550 #kJ/mol #98cha + -analytic -1.6958776E+3 -2.6892365E-1 9.92454E+4 6.1255125E+2 -5.6382589E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Microcline +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.004 + delta_h -56.203 #kJ/mol #95rob/hem + -analytic -7.3677713E+2 -1.2898219E-1 3.6861528E+4 2.703714E+2 -1.547971E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Mimetite +Pb5(AsO4)3Cl + 6.000H+ = 3.000H2AsO4- + 1.000Cl- + 5.000Pb+2 + log_k -19.800 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Minium +Pb3O4 + 6.000H+ = 3.000Pb+2 + 0.500O2 + 3.000H2O + log_k 30.530 + delta_h -142.109 #kJ/mol #98cha + -analytic -7.3831714E+2 -1.1326585E-1 4.6892371E+4 2.7062221E+2 -2.1599093E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Minnesotaite +Fe3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Fe+2 + 4.000H4SiO4 + log_k 14.924 + delta_h -148.467 #kJ/mol #83miy/kle + -analytic -1.1632242E+3 -1.9560839E-1 6.2685869E+4 4.2632471E+2 -2.550644E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 83miy/kle; + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.233 + delta_h 79.471 #kJ/mol #Internal calculation + -analytic -1.3776661E+3 -1.9982533E-1 7.3063678E+4 5.0163355E+2 -4.4718258E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 74nau/ryz; V°: 63wyc; + +Mn3(PO4)2 +Mn3(PO4)2 + 4.000H+ = 3.000Mn+2 + 2.000H2PO4- + log_k 0.817 + #References = LogK/DGf: 76plu/jon; + #References = LogK/DGf: 76plu/jon; V°: Default value; + +MnHPO4 +MnHPO4 + 1.000H+ = 1.000Mn+2 + 1.000H2PO4- + log_k -4.119 + #References = LogK/DGf: 69wag/eva; + #References = LogK/DGf: 69wag/eva; V°: Default value; + +Monetite +CaHPO4 + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + log_k 0.300 + delta_h -24.098 #kJ/mol #Internal calculation + -analytic -8.7069886E+2 -1.4527619E-1 4.7592739E+4 3.1728734E+2 -2.7042006E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64a,bega/wak; V°: 84nri; + +Monocarboaluminate +Ca4Al2CO9:10.68H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Ca+2 + 16.680H2O + log_k 80.545 + delta_h -530.628 #kJ/mol #61ber/new + -analytic -2.3817751E+3 -3.6967084E-1 1.5167004E+5 8.6445012E+2 -6.6840807E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 61ber/new; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Monohydrocalcite +CaCO3:H2O + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + 1.000H2O + log_k 2.727 + delta_h -20.470 #kJ/mol #73hul/tur + -analytic -8.8143561E+2 -1.3428792E-1 4.8239049E+4 3.2006788E+2 -2.6295945E+6 + #References = LogK/DGf: 73hul/tur; DHf/DHr: 73hul/tur; S°: Internal calculation; V°: 95rob/hem; + +Monosulfate(Fe) +Ca4Fe2SO10:12H2O + 12.000H+ = 4.000Ca+2 + 2.000Fe+3 + 1.000SO4-2 + 18.000H2O + log_k 66.044 + delta_h -279.843 #kJ/mol #Internal calculation + -analytic -3.0676685E+3 -4.7986154E-1 1.8792596E+5 1.1113267E+3 -9.1941407E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Monosulfoaluminate +Ca4Al2SO10:12H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000SO4-2 + 18.000H2O + log_k 73.064 + delta_h -539.403 #kJ/mol #10bbla/bou + -analytic -3.1633795E+3 -5.130326E-1 1.93277E+5 1.1496646E+3 -9.2111182E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 79ede/sat; V°: 97tay; + +Monteponite +CdO + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 15.103 + delta_h -103.400 #kJ/mol #89cox/wag + -analytic -2.8999212E+2 -4.4122592E-2 2.0465536E+4 1.0456389E+2 -8.1139219E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Monticellite +CaMgSiO4 + 4.000H+ = 1.000Ca+2 + 1.000Mg+2 + 1.000H4SiO4 + log_k 30.086 + delta_h -208.370 #kJ/mol #Internal calculation + -analytic -6.6777556E+2 -1.0740318E-1 4.4094085E+4 2.4286258E+2 -1.6850827E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + log_k 6.886 + delta_h -163.897 #kJ/mol #15bla/vie + -analytic -1.1987196E+3 -1.994055E-1 6.5477183E+4 4.3491916E+2 -2.731862E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4 + log_k 4.433 + delta_h -128.961 #kJ/mol #15bla/vie + -analytic -1.1640022E+3 -1.9321886E-1 6.2206019E+4 4.2325721E+2 -2.6596285E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + log_k 5.980 + delta_h -166.297 #kJ/mol #15bla/vie + -analytic -1.2259604E+3 -2.0260769E-1 6.7058294E+4 4.4417262E+2 -2.8128793E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4 + log_k 5.455 + delta_h -144.991 #kJ/mol #15bla/vie + -analytic -1.1995138E+3 -1.9693447E-1 6.4864744E+4 4.3526999E+2 -2.7485531E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + log_k 4.206 + delta_h -156.001 #kJ/mol #15bla/vie + -analytic -1.1681531E+3 -1.9703009E-1 6.3091915E+4 4.2391799E+2 -2.6192696E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4 + log_k 2.814 + delta_h -136.199 #kJ/mol #15bla/vie + -analytic -1.1789485E+3 -1.9748246E-1 6.3047518E+4 4.2815749E+2 -2.690647E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + log_k 3.692 + delta_h -157.361 #kJ/mol #15bla/vie + -analytic -1.2140639E+3 -2.0280334E-1 6.5797701E+4 4.4001162E+2 -2.7774984E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4 + log_k 3.394 + delta_h -145.287 #kJ/mol #15bla/vie + -analytic -1.1990748E+3 -1.9958851E-1 6.4554512E+4 4.3496584E+2 -2.7410469E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Moorhouseite +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol #74nau/ryz + -analytic -1.6642975E+3 -2.3740234E-1 9.0199421E+4 6.0079534E+2 -5.0029128E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +MordeniteB(Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 + log_k -2.918 + delta_h -67.875 #kJ/mol #09bla + -analytic -8.7298564E+2 -1.4943245E-1 4.2359887E+4 3.1948275E+2 -1.5995946E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 95rob/hem; + +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 + log_k -4.181 + delta_h -41.249 #kJ/mol #92joh/tas + -analytic -7.9185479E+2 -1.432055E-1 3.5546154E+4 2.9294945E+2 -1.2210443E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92joh/tas; S°: 92joh/tas; Cp: 92joh/tas; V°: 92joh/tas; + +Mullite +Al6Si2O13 + 18.000H+ = 6.000Al+3 + 2.000H4SiO4 + 5.000H2O + log_k 50.493 + delta_h -762.738 #kJ/mol #95rob/hem + -analytic -2.7906089E+3 -4.7256381E-1 1.7601823E+5 9.9958525E+2 -7.269678E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Muscovite(disordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 14.000 + delta_h -276.123 #kJ/mol #95has/cyg + -analytic -1.5948808E+3 -2.7315468E-1 9.0610119E+4 5.7769416E+2 -3.8271104E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95has/cyg; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Muscovite(ordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 11.337 + delta_h -260.923 #kJ/mol #06bla/pia + -analytic -1.5948808E+3 -2.7315468E-1 8.9816169E+4 5.7769416E+2 -3.8271104E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Na(element) +Na + 0.250O2 + 1.000H+ = 1.000Na+ + 0.500H2O + log_k 67.389 + delta_h -380.222 #kJ/mol #By convention + -analytic -1.6166581E+2 -2.1496048E-2 2.9333667E+4 5.802293E+1 -5.7739696E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Na2CO3 +Na2CO3 + 1.000H+ = 1.000HCO3- + 2.000Na+ + log_k 11.449 + delta_h -41.410 #kJ/mol #95rob/hem + -analytic -8.4894412E+2 -1.2888968E-1 4.9145083E+4 3.0909826E+2 -2.7428307E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 95rob/hem; + +Na2CO3:7H2O +Na2CO3:7H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 7.000H2O + log_k 9.865 + delta_h 27.981 #kJ/mol #Internal calculation + -analytic -9.4556051E+2 -1.1189443E-1 4.9158689E+4 3.4382997E+2 -2.3892135E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Na2HPO4 +Na2HPO4 + 1.000H+ = 2.000Na+ + 1.000H2PO4- + log_k 9.240 + delta_h -35.180 #kJ/mol #82wag/eva + -analytic -8.4129375E+2 -1.2884853E-1 4.8346931E+4 3.0612801E+2 -2.7290688E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: 84nri; + +Na2O +Na2O + 2.000H+ = 2.000Na+ + 1.000H2O + log_k 67.457 + delta_h -351.710 #kJ/mol #95rob/hem + -analytic -2.4603552E+2 -3.0789283E-2 3.2197702E+4 9.0081382E+1 -7.3070451E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Na2SO4.FeSO4:4H2O +Na2Fe(SO4)2:4H2O = 1.000Fe+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -3.211 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Na3PO4 +Na3PO4 + 2.000H+ = 3.000Na+ + 1.000H2PO4- + log_k 23.521 + delta_h -106.220 #kJ/mol #74nau/ryz + -analytic -1.0220022E+3 -1.5431706E-1 6.20248E+4 3.7196974E+2 -3.2813874E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +NaFeS2 +NaFeS2 + 0.875H+ + 0.500H2O = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + log_k -1.228 + delta_h -1642.504 #kJ/mol #14las/pia + -analytic -1.8526615E+3 -2.9429281E-1 1.0215613E+5 6.7264478E+2 -6.0333541E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: Default value; + +NaH2PO4 +NaH2PO4 = 1.000Na+ + 1.000H2PO4- + log_k 2.301 + delta_h -6.140 #kJ/mol #82wag/eva + -analytic -7.392466E+2 -1.1613447E-1 4.0935684E+4 2.6908589E+2 -2.3967257E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +Nahcolite +NaHCO3 = 1.000HCO3- + 1.000Na+ + log_k -0.413 + delta_h 18.730 #kJ/mol #82van + -analytic -7.113399E+2 -1.1020638E-1 3.8282295E+4 2.5918806E+2 -2.3075365E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 74nau/ryz; V°: 95rob/hem; + +Natrolite +Na2(Al2Si3)O10:2H2O + 8.000H+ = 2.000Al+3 + 2.000Na+ + 3.000H4SiO4 + log_k 19.310 + delta_h -222.463 #kJ/mol #83joh/flo + -analytic -1.3669751E+3 -2.2420689E-1 7.7495689E+4 4.9677472E+2 -3.2024942E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Natron +Na2CO3:10H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 10.000H2O + log_k 9.494 + delta_h 50.170 #kJ/mol #Internal calculation + -analytic -7.6609055E+2 -1.0254428E-1 3.9588496E+4 2.8214483E+2 -2.2020231E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Nepheline +Na(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000Na+ + 1.000H4SiO4 + log_k 14.072 + delta_h -146.839 #kJ/mol #Internal calculation + -analytic -6.5397549E+2 -1.0651874E-1 3.9974922E+4 2.3621216E+2 -1.6678377E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(alpha) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.230 + delta_h -37.120 #kJ/mol #73rob/hem + -analytic -3.0437984E+3 -5.5905341E-1 1.4745539E+5 1.1325992E+3 -7.2359451E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73rob/hem; S°: 72rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(beta) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.234 + #delta_h 0.000 #kJ/mol + -analytic -8.9925534E+2 -1.4295598E-1 4.9951389E+4 3.2742572E+2 -2.7218608E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Newberyite +MgHPO4:3H2O + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + 3.000H2O + log_k 1.409 + #References = LogK/DGf: 01wen/mus; + #References = LogK/DGf: 01wen/mus; V°: 84nri; + +Ni(alpha) +Ni + 0.500O2 + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 50.943 + delta_h -339.263 #kJ/mol #By convention + -analytic -4.1473001E+2 -6.4641772E-2 4.0484895E+4 1.4748648E+2 -1.4033541E+6 + #References = LogK/DGf: Internal calculation; S°: 78hel/del; Cp: 98cha; V°: 78hel/del; + +Ni(OH)2 +Ni(OH)2 + 2.000H+ = 1.000Ni+2 + 2.000H2O + log_k 11.669 + delta_h -82.100 #kJ/mol #10pal/gam + -analytic -2.8702469E+2 -4.4717475E-2 1.9465037E+4 1.0360242E+2 -8.5488125E+5 + #References = LogK/DGf: 10pal/gam; DHf/DHr: 10pal/gam; S°: Internal calculation; Cp: 10pal/gam; V°: 04roi; + +Ni11As8 +Ni11As8 + 22.000H+ + 1.000H2O = 11.000Ni+2 + 8.000AsH3 + 0.500O2 + log_k -220.274 + delta_h -6714.795 #kJ/mol #05gam/bug + -analytic -2.4255831E+3 -3.8274391E-1 6.7141507E+4 8.7082278E+2 -5.3836935E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni2SiO4 +Ni2SiO4 + 4.000H+ = 2.000Ni+2 + 1.000H4SiO4 + log_k 19.539 + delta_h -184.194 #kJ/mol #05gam/bug + -analytic -6.9873606E+2 -1.1255584E-1 4.4446169E+4 2.518723E+2 -1.8206855E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni3(AsO3)2 +Ni3(AsO3)2 + 4.000H+ = 2.000H2AsO3- + 3.000Ni+2 + log_k 9.884 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +Ni3(AsO4)2:8H2O +Ni3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ni+2 + 8.000H2O + log_k 8.469 + delta_h -105.439 #kJ/mol #05gam/bug + -analytic -2.2446255E+3 -3.1866456E-1 1.2358522E+5 8.0957576E+2 -6.1910121E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +Ni3S2 +Ni3S2 + 0.500O2 + 4.000H+ = 3.000Ni+2 + 2.000HS- + 1.000H2O + log_k 25.555 + delta_h -2011.209 #kJ/mol #05gam/bug + -analytic -2.3504102E+3 -3.7511244E-1 1.4187564E+5 8.4774022E+2 -7.6205178E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni5As2 +Ni5As2 + 1.000O2 + 10.000H+ = 5.000Ni+2 + 2.000AsH3 + 2.000H2O + log_k 49.270 + delta_h -2383.191 #kJ/mol #05gam/bug + -analytic -1.5496486E+3 -2.4367911E-1 1.0569359E+5 5.5318165E+2 -4.5992316E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni9S8 +Ni9S8 + 0.94444O2 + 10.000H+ = 9.000Ni+2 + 7.55556HS- + 0.22222S2O3-2 + 1.22222H2O + log_k -1.648 + delta_h -7135.846 #kJ/mol #05gam/bug + -analytic -8.3823657E+3 -1.3426882E+0 4.7476695E+5 3.028456E+3 -2.7117226E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiAs +NiAs + 2.000H+ + 0.500H2O = 1.000Ni+2 + 1.000AsH3 + 0.250O2 + log_k -42.628 + delta_h -734.181 #kJ/mol #05gam/bug + -analytic -1.4944256E+2 -2.3326378E-2 -5.4186675E+3 5.407394E+1 -1.6526547E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2 +NiCl2 = 2.000Cl- + 1.000Ni+2 + log_k 8.596 + delta_h -88.760 #kJ/mol #05gam/bug + -analytic -1.5673252E+3 -2.5504315E-1 9.0038911E+4 5.6886531E+2 -5.1247117E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2:2H2O +NiCl2:2H2O = 2.000Cl- + 1.000Ni+2 + 2.000H2O + log_k 4.854 + delta_h -51.950 #kJ/mol #05gam/bug + -analytic -1.5470522E+3 -2.526637E-1 8.7238394E+4 5.6248998E+2 -5.0852286E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiCl2:4H2O +NiCl2:4H2O = 2.000Cl- + 1.000Ni+2 + 4.000H2O + log_k 3.752 + delta_h -22.930 #kJ/mol #05gam/bug + -analytic -1.6345803E+3 -2.4643027E-1 8.9410607E+4 5.9315464E+2 -4.960435E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCl2:6H2O +NiCl2:6H2O = 2.000Cl- + 1.000Ni+2 + 6.000H2O + log_k 2.973 + delta_h -3.940 #kJ/mol #05gam/bug + -analytic -1.6430787E+3 -2.4019684E-1 8.8524833E+4 5.9615668E+2 -4.8356414E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCO3 +NiCO3 + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + log_k -0.736 + delta_h -36.110 #kJ/mol #05gam/bug + -analytic -9.0950143E+2 -1.4698566E-1 5.0789886E+4 3.2922265E+2 -2.8802076E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiF2 +NiF2 = 2.000F- + 1.000Ni+2 + log_k -0.251 + delta_h -72.900 #kJ/mol #05gam/bug + -analytic -1.6994674E+3 -2.7223057E-1 9.5943543E+4 6.1436795E+2 -5.4783313E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiFe2O4 +NiFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Ni+2 + 4.000H2O + log_k 10.775 + delta_h -32.557 #kJ/mol #95rob/hem + -analytic -1.2929494E+3 -2.0482446E-1 7.7838533E+4 4.6240384E+2 -3.5972475E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 04roi; + +NiS(alpha) +NiS + 1.000H+ = 1.000Ni+2 + 1.000HS- + log_k -9.577 + delta_h -856.473 #kJ/mol #05gam/bug + -analytic -9.6861471E+2 -1.5550177E-1 5.1788758E+4 3.502687E+2 -3.1127422E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiS2 +NiS2 + 0.750H2O = 1.000Ni+2 + 1.500HS- + 0.250S2O3-2 + log_k -25.240 + delta_h -1421.882 #kJ/mol #05gam/bug + -analytic -1.6261379E+3 -2.6362351E-1 8.3925229E+4 5.8937261E+2 -5.3650359E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiSO4 +NiSO4 = 1.000Ni+2 + 1.000SO4-2 + log_k 4.675 + delta_h -95.560 #kJ/mol #05gam/bug + -analytic -1.6659996E+3 -2.682593E-1 9.6195258E+4 6.0221288E+2 -5.5221017E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:6H2O +NiSO4:6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.324 + #delta_h 0.000 #kJ/mol #05gam/bug + -analytic -1.5559677E+3 -2.3857695E-1 8.565653E+4 5.6347689E+2 -5.0495434E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:7H2O +NiSO4:7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.340 + delta_h 7.680 #kJ/mol #05gam/bug + -analytic -1.5364265E+3 -2.3369079E-1 8.4172504E+4 5.5657337E+2 -4.9566292E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Nontronite(Ca) +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + log_k -2.823 + delta_h 19.205 #kJ/mol #15bla/vie + -analytic -1.3317176E+3 -2.2163408E-1 7.0818391E+4 4.8167577E+2 -3.0603286E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(K) +K0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4 + log_k -3.993 + delta_h 37.737 #kJ/mol #15bla/vie + -analytic -1.3151921E+3 -2.1853713E-1 6.9217702E+4 4.7618789E+2 -3.0309959E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Mg) +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k -3.369 + delta_h 18.025 #kJ/mol #15bla/vie + -analytic -1.3483125E+3 -2.2359928E-1 7.177371E+4 4.8733175E+2 -3.1105062E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Na) +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + log_k -3.494 + delta_h 29.119 #kJ/mol #15bla/vie + -analytic -1.3348437E+3 -2.2058158E-1 7.0671984E+4 4.828274E+2 -3.0796478E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Nau2) +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 + 8.168H+ + 1.832H2O = 0.818Al+3 + 0.247Ca+2 + 1.688Fe+3 + 0.020K+ + 0.068Mg+2 + 3.458H4SiO4 + log_k 1.333 + delta_h -20.610 #kJ/mol #13gai/bla + -analytic -1.4070522E+3 -2.4147754E-1 7.5390615E+4 5.1030382E+2 -3.1284309E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Okenite +CaSi2O4(OH)2:H2O + 2.000H+ + 1.000H2O = 1.000Ca+2 + 2.000H4SiO4 + log_k 9.180 + delta_h -43.858 #kJ/mol #10abla/bou + -analytic -3.6163465E+2 -5.9241274E-2 1.8698583E+4 1.3453134E+2 -6.3352334E+5 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92wol; + +Olivenite +Cu2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Cu+2 + 1.000H2O + log_k 2.390 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Orpiment +As2S3 + 6.000H2O = 2.000H2AsO3- + 3.000HS- + 5.000H+ + log_k -65.102 + delta_h -2660.246 #kJ/mol #Internal calculation + -analytic -2.6864123E+3 -4.4185309E-1 1.2663353E+5 9.7924806E+2 -8.424208E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Otavite +CdCO3 + 1.000H+ = 1.000HCO3- + 1.000Cd+2 + log_k -1.773 + delta_h -13.219 #kJ/mol #Internal calculation + -analytic -8.8925809E+2 -1.4348726E-1 4.8437856E+4 3.2294406E+2 -2.7823266E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 96arc; Cp: 96arc; V°: 95rob/hem; + +P(element) +P + 1.500H2O = 1.000PH3 + 0.750O2 + log_k -68.934 + delta_h -858.688 #kJ/mol #89cox/wag + -analytic 2.9803538E+2 4.5927419E-2 -4.0364308E+4 -1.0553155E+2 1.4090701E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 16.788 + delta_h -301.623 #kJ/mol #96rou/hov + -analytic -1.7189083E+3 -2.8796471E-1 9.88627E+4 6.2129445E+2 -4.2123891E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96rou/hov; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Pargasite +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Mg+2 + 1.000Na+ + 6.000H4SiO4 + log_k 104.525 + delta_h -954.614 #kJ/mol #Internal calculation + -analytic -3.7898861E+3 -6.1724725E-1 2.3589446E+5 1.3713915E+3 -9.4377388E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pb(element) +Pb + 0.500O2 + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 47.241 + delta_h -278.843 #kJ/mol #By convention + -analytic -3.4851073E+2 -5.4260243E-2 3.4467602E+4 1.2550095E+2 -1.2640441E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Pb(H2PO4)2 +Pb(H2PO4)2 = 2.000H2PO4- + 1.000Pb+2 + log_k -9.840 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +Pb(OH)2 +Pb(OH)2 + 2.000H+ = 1.000Pb+2 + 2.000H2O + log_k 13.512 + delta_h -56.140 #kJ/mol #52lat + -analytic -3.1323007E+2 -4.1680642E-2 1.987237E+4 1.1410949E+2 -8.7469124E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 52lat; S°: 52lat; V°: Default value; + +Pb2SiO4 +Pb2SiO4 + 4.000H+ = 2.000Pb+2 + 1.000H4SiO4 + log_k 15.890 + delta_h -81.473 #kJ/mol #98cha + -analytic -6.1988421E+2 -9.8786517E-2 3.6726559E+4 2.2708664E+2 -1.7659193E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Pb3(PO4)2 +Pb3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Pb+2 + log_k -5.480 + delta_h -2.292 #kJ/mol #Internal calculation + -analytic -2.0146304E+3 -3.2440995E-1 1.1078819E+5 7.3123239E+2 -6.6758142E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz, 68,69,71,76wag/eva, 71par/wag, 60kel; V°: 82wag/eva,60kel; + +Pb4O(PO4)2 +Pb4O(PO4)2 + 6.000H+ = 2.000H2PO4- + 4.000Pb+2 + 1.000H2O + log_k 4.487 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: Default value; + +PbHPO4 +PbHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Pb+2 + log_k -4.225 + delta_h 16.293 #kJ/mol #Internal calculation + -analytic -9.3895881E+2 -1.4495725E-1 5.0201844E+4 3.4060483E+2 -2.9538797E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Pd(element) +Pd + 0.500O2 + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 12.061 + delta_h -101.834 #kJ/mol #By convention + -analytic -4.0254437E+2 -6.3293533E-2 2.7215174E+4 1.4428338E+2 -1.3176827E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd(OH)2(s) +Pd(OH)2 + 2.000H+ = 1.000Pd+2 + 2.000H2O + log_k -0.619 + delta_h -8.148 #kJ/mol #Internal calculation + -analytic -2.9836756E+2 -4.5415203E-2 1.5670217E+4 1.0813703E+2 -7.8648826E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd4S(s) +Pd4S + 1.500O2 + 7.000H+ = 4.000Pd+2 + 1.000HS- + 3.000H2O + log_k -8.841 + delta_h -943.649 #kJ/mol #Internal calculation + -analytic -2.1800032E+3 -3.4582882E-1 1.2200829E+5 7.8564141E+2 -7.0194654E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdO(s) +PdO + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 0.108 + delta_h -22.551 #kJ/mol #Internal calculation + -analytic -3.1519711E+2 -4.9219882E-2 1.7411899E+4 1.1373825E+2 -8.7627206E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdS2 +PdS2 + 0.750H2O = 1.000Pd+2 + 1.500HS- + 0.250S2O3-2 + log_k -55.401 + delta_h -1234.203 #kJ/mol #Internal calculation + -analytic -1.6072739E+3 -2.6032605E-1 7.2743482E+4 5.8368459E+2 -5.2254574E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.282 + delta_h -14.187 #kJ/mol #Internal calculation + -analytic -1.7010546E+3 -2.4539809E-1 9.3233829E+4 6.1371887E+2 -5.1892999E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: 63wyc; + +Periclase +MgO + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 21.584 + delta_h -151.230 #kJ/mol #89cox/wag + -analytic -3.4024528E+2 -5.1189336E-2 2.5596794E+4 1.2206444E+2 -9.6015047E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Philipsbornite +PbAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Pb+2 + 6.000H2O + log_k 8.935 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Phillipsite(Ca) +Ca0.5AlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 0.500Ca+2 + 3.000H4SiO4 + log_k 2.320 + delta_h -83.633 #kJ/mol #Internal calculation + -analytic -7.1271357E+2 -1.1918398E-1 3.7005583E+4 2.5968106E+2 -1.4323028E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(K) +KAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.040 + delta_h -46.436 #kJ/mol #Internal calculation + -analytic -6.6986016E+2 -1.115838E-1 3.3550705E+4 2.4501332E+2 -1.3893971E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(Na) +NaAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 1.450 + delta_h -64.833 #kJ/mol #Internal calculation + -analytic -7.3533029E+2 -1.1744576E-1 3.7864057E+4 2.6754934E+2 -1.5319008E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 41.082 + delta_h -360.123 #kJ/mol #92cir/nav + -analytic -1.737548E+3 -2.7905657E-1 1.0458653E+5 6.3029339E+2 -4.317962E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Phlogopite(Na) +NaMg3AlSi3O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Mg+2 + 1.000Na+ + 3.000H4SiO4 + log_k 44.180 + delta_h -391.183 #kJ/mol #98hol/pow + -analytic -1.7916703E+3 -2.8509243E-1 1.0894649E+5 6.4882848E+2 -4.448331E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Phosgenite +Pb2(CO3)Cl2 + 1.000H+ = 1.000HCO3- + 2.000Cl- + 2.000Pb+2 + log_k -9.573 + delta_h 49.187 #kJ/mol #Internal calculation + -analytic -2.4536545E+3 -3.8655339E-1 1.3191468E+5 8.9165001E+2 -7.950751E+6 + #References = LogK/DGf: 78ric/nri; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Picromerite +K2Mg(SO4)2:6H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 6.000H2O + log_k -4.332 + delta_h 33.490 #kJ/mol #74nau/ryz + -analytic -3.2232732E+3 -4.7661095E-1 1.7543746E+5 1.1668677E+3 -1.0197446E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Pirssonite +Na2Ca(CO3)2:2H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 2.000H2O + log_k 11.743 + delta_h -19.823 #kJ/mol #Internal calculation + -analytic -1.7610201E+3 -2.5863522E-1 9.6514317E+4 6.4080213E+2 -5.28544E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Plattnerite +PbO2 + 2.000H+ = 1.000Pb+2 + 0.500O2 + 1.000H2O + log_k 6.559 + delta_h -16.236 #kJ/mol #98cha + -analytic -1.6824063E+2 -2.5792997E-2 9.0502903E+3 6.306036E+1 -3.4699132E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Pb+2 + 6.000H2O + log_k 9.643 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: 63wyc; + +Plumbonacrite +Pb10O(OH)6(CO3)6 + 14.000H+ = 6.000HCO3- + 10.000Pb+2 + 7.000H2O + log_k 19.869 + #References = LogK/DGf: 84tay/lop; + #References = LogK/DGf: 84tay/lop; V°: 90rob/cam; + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 2.000K+ + 1.000Mg+2 + 4.000SO4-2 + 2.000H2O + log_k -13.741 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Portlandite +Ca(OH)2 + 2.000H+ = 1.000Ca+2 + 2.000H2O + log_k 22.809 + delta_h -130.107 #kJ/mol #Internal calculation + -analytic -2.0860029E+2 -3.3878824E-2 1.7101262E+4 7.6713764E+1 -5.0406986E+5 + #References = LogK/DGf: 10abla/bou; DHf/DHr: Internal calculation; S°: 98cha; Cp: 99aki/zot; V°: 95rob/hem; + +Prehnite +Ca2Al2Si3O10(OH)2 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + log_k 32.580 + delta_h -346.617 #kJ/mol #98cha/kru + -analytic -1.544913E+3 -2.6559065E-1 9.1401453E+4 5.6198408E+2 -3.5980949E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha/kru; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Pseudomalachite +Cu5(PO4)2(OH)4 + 8.000H+ = 5.000Cu+2 + 2.000H2PO4- + 4.000H2O + log_k 22.032 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Pt(element) +Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O + log_k -2.159 + delta_h -24.919 #kJ/mol #By convention + -analytic -4.0433584E+2 -6.3684693E-2 2.3285215E+4 1.4468282E+2 -1.3282862E+6 + #References = S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PtS2 +PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2 + log_k -74.386 + delta_h -1125.026 #kJ/mol #Internal calculation + -analytic -1.6095798E+3 -2.6094168E-1 6.7194472E+4 5.8460093E+2 -5.238904E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pyrite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -23.590 + delta_h -1409.332 #kJ/mol #05wal/pel + -analytic -1.6076974E+3 -2.6014632E-1 8.2137475E+4 5.8407864E+2 -5.2522406E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 95rob/hem; Cp: 05wal/pel; V°: 78hel/del; + +Pyromorphite +Pb5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Pb+2 + 1.000H2O + log_k -18.120 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Br) +Pb5(PO4)3Br + 6.000H+ = 1.000Br- + 3.000H2PO4- + 5.000Pb+2 + log_k -19.420 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Cl) +Pb5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Pb+2 + log_k -25.720 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 63wyc; + +Pyromorphite(F) +Pb5(PO4)3F + 6.000H+ = 1.000F- + 3.000H2PO4- + 5.000Pb+2 + log_k -12.920 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyrope(alpha) +Mg3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mg+2 + 3.000H4SiO4 + log_k 58.914 + delta_h -576.383 #kJ/mol #95rob/hem + -analytic -2.1679284E+3 -3.5264264E-1 1.3716134E+5 7.8170939E+2 -5.5422373E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Pyrophyllite +Al2Si4O10(OH)2 + 6.000H+ + 4.000H2O = 2.000Al+3 + 4.000H4SiO4 + log_k -0.453 + delta_h -138.257 #kJ/mol #95rob/hem + -analytic -1.1628481E+3 -2.049586E-1 6.032886E+4 4.2383278E+2 -2.4523429E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Pyroxene(CaAl) +CaAl(AlSi)O6 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 1.000H4SiO4 + 2.000H2O + log_k 36.226 + delta_h -373.125 #kJ/mol #Internal calculation + -analytic -1.1777159E+3 -2.0014945E-1 7.6772081E+4 4.2429487E+2 -3.0017509E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pyrrhotite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.679 + delta_h -878.782 #kJ/mol #05wal/pel + -analytic -1.1321875E+3 -1.8235847E-1 6.1305101E+4 4.1103816E+2 -3.5403698E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 78hel/del; + +Quartz(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.737 + delta_h 21.166 #kJ/mol #82ric/bot + -analytic -7.5895338E+1 -1.5422139E-2 1.5615589E+3 2.9087273E+1 -4.0514987E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82ric/bot; S°: 82ric/bot; Cp: 82ric/bot; V°: 95rob/hem; + +Quartz(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.505 + #delta_h 0.000 #kJ/mol + -analytic -6.8943854E+1 -1.453455E-2 1.2544854E+3 2.6568692E+1 -1.5788328E+4 + #References = LogK/DGf: Internal calculation; Cp: 89cox/wag; V°: Default value; + +Realgar +AsS + 0.250O2 + 2.500H2O = 1.000H2AsO3- + 1.000HS- + 2.000H+ + log_k -7.796 + delta_h -1038.630 #kJ/mol #Internal calculation + -analytic -1.0561353E+3 -1.7430394E-1 5.555984E+4 3.8460823E+2 -3.3538562E+6 + #References = LogK/DGf: 11bla/las; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Rh(element) +Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O + log_k 22.693 + delta_h -169.367 #kJ/mol #98sas/sho + -analytic -4.00915E+2 -6.26122E-2 3.0841492E+4 1.4305812E+2 -1.3471779E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rh2O(s) +Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O + log_k 32.167 + delta_h -249.665 #kJ/mol #Internal calculation + -analytic -8.796417E+2 -1.3844947E-1 6.2594662E+4 3.1309903E+2 -2.808935E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: Default value; + +Rh2O3(s) +Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O + log_k 12.338 + delta_h -71.137 #kJ/mol #Internal calculation + -analytic -9.8681214E+2 -1.5763916E-1 6.2099093E+4 3.5176997E+2 -2.8946162E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rhodochrosite +MnCO3 + 1.000H+ = 1.000HCO3- + 1.000Mn+2 + log_k 0.230 + delta_h -22.001 #kJ/mol #Internal calculation + -analytic -8.9448498E+2 -1.447547E-1 4.9048099E+4 3.251749E+2 -2.7786486E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 3.000Fe+2 + 2.000Na+ + 8.000H4SiO4 + 2.000Fe+3 + log_k 9.166 + delta_h -18.281 #kJ/mol #98hol/pow + -analytic -2.6589261E+3 -4.3918913E-1 1.3789391E+5 9.7129313E+2 -5.9436999E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 95rob/hem; V°: 78hel/del; + +Rockbridgite(Zn) +ZnFe4(PO4)3(OH)5 + 11.000H+ = 4.000Fe+3 + 3.000H2PO4- + 1.000Zn+2 + 5.000H2O + log_k 1.839 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +Romarchite +SnO + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 2.227 + delta_h -13.896 #kJ/mol #89cox/wag + -analytic -2.8999155E+2 -4.4343041E-2 1.6701032E+4 1.0507711E+2 -9.4067746E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Romerite +Fe3(SO4)4:14H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 14.000H2O + log_k -11.647 + delta_h 100.783 #kJ/mol #02hem/sea + -analytic -6.7194301E+3 -1.0032128E+0 3.7007859E+5 2.4250113E+3 -2.0880272E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Rozenite +FeSO4:4H2O = 1.000Fe+2 + 1.000SO4-2 + 4.000H2O + log_k -1.701 + delta_h -14.960 #kJ/mol #02cho/sea + -analytic -1.6785167E+3 -2.4719535E-1 9.2179494E+4 6.0611872E+2 -5.1963711E+6 + #References = LogK/DGf: 02cho/sea; DHf/DHr: 02cho/sea; S°: Internal calculation; V°: 90rob/cam; + +Ru(element) +Ru + 0.500O2 + 2.000H+ = 1.000Ru+2 + 1.000H2O + log_k 16.680 + delta_h -157.113 #kJ/mol #Internal calculation + -analytic -4.0063587E+2 -6.2340836E-2 2.8922728E+4 1.4307729E+2 -1.3458802E+6 + #References = DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +RuO2(s) +RuO2 + 3.000H+ = 1.000Ru+3 + 0.250O2 + 1.500H2O + log_k -13.123 + delta_h 137.924 #kJ/mol #Internal calculation + -analytic -4.0222737E+2 -6.5437289E-2 1.886713E+4 1.4401895E+2 -9.8061537E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rutile +TiO2 + 2.000H2O = 1.000Ti(OH)4 + log_k -8.858 + delta_h 0.300 #kJ/mol #89cox/wag + -analytic -5.1540942E+2 -3.9727872E-2 2.5679554E+4 1.7881056E+2 -9.0572332E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +S(alpha) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.139 + delta_h -605.310 #kJ/mol #By convention + -analytic -5.602288E+2 -9.1663496E-2 1.6254771E+4 2.0503514E+2 -1.7286101E+6 + #References = S°: 89cox/wag; Cp: 11par/cor; V°: 11par/cor; + +S(beta) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.127 + #delta_h 0.000 #kJ/mol + -analytic -5.5963535E+2 -9.1584791E-2 1.6243004E+4 2.0480187E+2 -1.727504E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +S(gamma) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.088 + #delta_h 0.000 #kJ/mol + -analytic -5.4308374E+2 -9.0096285E-2 1.5209283E+4 1.9901195E+2 -1.6530806E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +Sanidine +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.609 + delta_h -65.203 #kJ/mol #95rob/hem + -analytic -7.3894518E+2 -1.2927442E-1 3.7405984E+4 2.7081817E+2 -1.5543047E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 06bla/pia; V°: 78hel/del; + +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + log_k 29.339 + delta_h -271.306 #kJ/mol #15bla/vie + -analytic -1.4679336E+3 -2.3033044E-1 8.6526936E+4 5.3180788E+2 -3.5727334E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + log_k 26.553 + delta_h -259.176 #kJ/mol #15bla/vie + -analytic -1.4361908E+3 -2.2719356E-1 8.4109896E+4 5.2035792E+2 -3.4860626E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + log_k 25.382 + delta_h -240.633 #kJ/mol #15bla/vie + -analytic -1.4165116E+3 -2.2368667E-1 8.2321435E+4 5.1374712E+2 -3.445111E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + log_k 26.005 + delta_h -260.346 #kJ/mol #15bla/vie + -analytic -1.451627E+3 -2.2900755E-1 8.4995879E+4 5.2560124E+2 -3.5319625E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + log_k 25.707 + delta_h -248.261 #kJ/mol #15bla/vie + -analytic -1.4366339E+3 -2.2579273E-1 8.3752012E+4 5.2055425E+2 -3.4955109E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3.000Mg+2 + 3.670H4SiO4 + log_k 27.414 + delta_h -248.047 #kJ/mol #15bla/vie + -analytic -1.4433778E+3 -2.2608265E-1 8.4228204E+4 5.2345354E+2 -3.5162809E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + log_k 28.794 + delta_h -272.486 #kJ/mol #15bla/vie + -analytic -1.4833657E+3 -2.3214443E-1 8.7413286E+4 5.3705E+2 -3.6186332E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3.000Mg+2 + 0.330Na+ + 3.670H4SiO4 + log_k 27.955 + delta_h -256.783 #kJ/mol #15bla/vie + -analytic -1.4629424E+3 -2.2812926E-1 8.5687579E+4 5.3006983E+2 -3.5652414E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 + log_k 31.457 + delta_h -282.138 #kJ/mol #13gai/bla + -analytic -1.4992947E+3 -2.4230547E-1 8.7573079E+4 5.4512257E+2 -3.5199312E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Sb(element) +Sb + 0.750O2 + 1.500H2O = 1.000Sb(OH)3 + log_k 52.747 + delta_h -316.199 #kJ/mol #Internal calculation + -analytic -7.3243948E+1 -1.7339271E-2 1.9544135E+4 2.7218361E+1 -1.5472902E+5 + #References = DHf/DHr: Internal calculation; S°: 94aki/zot; Cp: 94aki/zot; V°: 94aki/zot; + +Scholzite +CaZn2(PO4)2:2H2O + 4.000H+ = 1.000Ca+2 + 2.000H2PO4- + 2.000Zn+2 + 2.000H2O + log_k 7.440 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Schultenite +PbHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Pb+2 + log_k -5.410 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Schwertmannite +Fe8O8(OH)6SO4:8H2O + 22.000H+ = 8.000Fe+3 + 1.000SO4-2 + 22.000H2O + log_k 8.953 + #References = LogK/DGf: 04maj/nav; + #References = LogK/DGf: 04maj/nav; V°: 90rob/cam; + +Scolecite +CaAl2Si3O10:3H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 16.630 + delta_h -240.213 #kJ/mol #83joh/flo + -analytic -1.3509071E+3 -2.3333788E-1 7.5509884E+4 4.9198629E+2 -2.9817448E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Scorodite +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -7.371 + delta_h 77.472 #kJ/mol #11maj/dra + -analytic -9.9439678E+2 -1.59003E-1 5.357269E+4 3.5903799E+2 -2.9927664E+6 + #References = LogK/DGf: 06lan/mah; DHf/DHr: 11maj/dra; S°: Internal calculation; Cp: 90pap/ber; V°: 00bla/bid; + +Scorodite(am) +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -4.541 + #References = LogK/DGf: 06lan/mah; + #References = LogK/DGf: 06lan/mah; V°: 00bla/bid; + +Sellaite +MgF2 = 2.000F- + 1.000Mg+2 + log_k -9.220 + delta_h -13.500 #kJ/mol #89cox/wag + -analytic -1.7205813E+3 -2.7422602E-1 9.3941364E+4 6.2239264E+2 -5.5140069E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Senarmontite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -9.831 + delta_h 67.343 #kJ/mol #Internal calculation + -analytic 1.180315E+2 7.2977432E-3 -1.4458072E+4 -3.7531885E+1 1.0066432E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Sepiolite +Mg4Si6O15(OH)2:6H2O + 8.000H+ + 1.000H2O = 4.000Mg+2 + 6.000H4SiO4 + log_k 31.420 + delta_h -239.969 #kJ/mol #Internal calculation + -analytic -1.6080804E+3 -2.5767279E-1 8.7642508E+4 5.8951884E+2 -3.231673E+6 + #References = LogK/DGf: 88sto; DHf/DHr: Internal calculation; S°: 88sto; Cp: 88sto; V°: 88sto; + +Siderite +FeCO3 + 1.000H+ = 1.000HCO3- + 1.000Fe+2 + log_k -0.273 + delta_h -27.862 #kJ/mol #Internal calculation + -analytic -9.0291123E+2 -1.4586221E-1 4.9931005E+4 3.2756219E+2 -2.8333834E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 04chi; V°: 78hel/del,85hel; + +Siderophyllite +KFe2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 2.000Fe+2 + 1.000K+ + 2.000H4SiO4 + 4.000H2O + log_k 40.554 + delta_h -484.778 #kJ/mol #90hol/pow + -analytic -2.2116482E+3 -3.6267321E-1 1.3526136E+5 7.9696059E+2 -5.8103141E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hol/pow; S°: 90hol/pow; Cp: 90hol/pow; V°: 90hol/pow; + +Siderotil +FeSO4:5H2O = 1.000Fe+2 + 1.000SO4-2 + 5.000H2O + log_k -2.241 + delta_h -4.190 #kJ/mol #02hem/sea + -analytic -1.673414E+3 -2.4257184E-1 9.1189385E+4 6.0422151E+2 -5.1079866E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Sillimanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.563 + delta_h -250.179 #kJ/mol #Internal calculation + -analytic -9.4796973E+2 -1.6189265E-1 5.8886872E+4 3.4042178E+2 -2.4052505E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Smectite(MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + log_k 5.261 + delta_h -166.924 #kJ/mol #12gai/bla + -analytic -1.331561E+3 -2.2877809E-1 7.1937629E+4 4.8387027E+2 -2.9826428E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O + log_k 4.233 + delta_h -154.300 #kJ/mol #17gai/vie + -analytic -1.1999669E+3 -2.0062374E-1 6.5971455E+4 4.3404757E+2 -2.780222E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 17gai/vie; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O + log_k 4.637 + delta_h -150.456 #kJ/mol #17gai/vie + -analytic -1.1600134E+3 -1.9437034E-1 6.3696005E+4 4.1985759E+2 -2.6619985E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 17gai/vie; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smithsonite +ZnCO3 + 1.000H+ = 1.000HCO3- + 1.000Zn+2 + log_k 0.447 + delta_h -30.470 #kJ/mol #Internal calculation + -analytic -9.3357478E+2 -1.495946E-1 5.1744281E+4 3.3862817E+2 -2.9193866E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Sn(alpha) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 47.809 + delta_h -288.539 #kJ/mol #By convention + -analytic -3.6836533E+2 -5.7511144E-2 3.6049952E+4 1.3232735E+2 -1.3357743E+6 + #References = LogK/DGf: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +Sn(beta) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 48.307 + #delta_h 0.000 #kJ/mol + -analytic -3.6524038E+2 -5.6822726E-2 3.6274824E+4 1.3087808E+2 -1.3357743E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Spencerite +Zn4(PO4)2(OH)2:3H2O + 6.000H+ = 2.000H2PO4- + 4.000Zn+2 + 5.000H2O + log_k 16.829 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Spessartine(alpha) +Mn3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mn+2 + 3.000H4SiO4 + log_k 49.871 + delta_h -478.069 #kJ/mol #98hol/pow + -analytic -2.0606927E+3 -3.4119401E-1 1.2616001E+5 7.4665482E+2 -5.1914285E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Sphaerocobaltite +CoCO3 + 1.000H+ = 1.000HCO3- + 1.000Co+2 + log_k -0.873 + delta_h -24.122 #kJ/mol #Internal calculation + -analytic -9.0849323E+2 -1.4524623E-1 5.0273155E+4 3.2921944E+2 -2.8733576E+6 + #References = LogK/DGf: 99gra; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 90rob/cam; + +Sphalerite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -11.488 + delta_h -833.392 #kJ/mol #Internal calculation + -analytic -9.7146192E+2 -1.5443722E-1 5.0803214E+4 3.518045E+2 -3.1017775E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Spinel +MgAl2O4 + 8.000H+ = 2.000Al+3 + 1.000Mg+2 + 4.000H2O + log_k 37.851 + delta_h -399.057 #kJ/mol #Internal calculation + -analytic -1.1927622E+3 -1.9510765E-1 8.055579E+4 4.2645175E+2 -3.2559531E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Spingcreekite +BaV3(PO4)2(OH)5:H2O + 9.000H+ = 1.000Ba+2 + 2.000H2PO4- + 3.000V+3 + 6.000H2O + log_k 7.600 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Sr(element) +Sr + 0.500O2 + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 141.779 + delta_h -830.663 #kJ/mol #By convention + -analytic -3.5819719E+2 -5.4886853E-2 6.3679171E+4 1.2816679E+2 -1.2783043E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Sr(OH)2 +Sr(OH)2 + 2.000H+ = 1.000Sr+2 + 2.000H2O + log_k 27.513 + delta_h -153.670 #kJ/mol #98cha + -analytic -2.6896563E+2 -3.8367288E-2 2.2533353E+4 9.7483067E+1 -7.8892335E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Sr(OH)2:8H2O +Sr(OH)2:8H2O + 2.000H+ = 1.000Sr+2 + 10.000H2O + log_k 24.317 + delta_h -57.000 #kJ/mol #82wag/eva + -analytic -3.4955952E+2 -1.7322262E-2 2.0315171E+4 1.2726848E+2 -3.5681706E+5 + #References = LogK/DGf: 98fel/dix; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Sr2SiO4 +Sr2SiO4 + 4.000H+ = 1.000H4SiO4 + 2.000Sr+2 + log_k 43.248 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +Sr3(AsO4)2 +Sr3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Sr+2 + log_k 20.630 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +Sr3(PO4)2 +Sr3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Sr+2 + log_k 10.530 + delta_h -147.900 #kJ/mol #06bla/ign + -analytic -2.2048079E+3 -3.3955459E-1 1.2658484E+5 7.9576955E+2 -6.8511451E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +Sr5(PO4)3(OH) +Sr5(PO4)3(OH) + 7.000H+ = 3.000H2PO4- + 5.000Sr+2 + 1.000H2O + log_k 7.170 + delta_h -261.630 #kJ/mol #95jem/che + -analytic -3.482658E+3 -5.3045989E-1 2.0041177E+5 1.2512845E+3 -1.0704713E+7 + #References = LogK/DGf: 05kin/par; DHf/DHr: 95jem/che; S°: Internal calculation; V°: Default value; + +SrCl2 +SrCl2 = 2.000Cl- + 1.000Sr+2 + log_k 8.644 + delta_h -59.210 #kJ/mol #98cha + -analytic -1.5278184E+3 -2.477959E-1 8.7032834E+4 5.5583554E+2 -5.0621232E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 01mer/vie; + +SrCl2:2H2O +SrCl2:2H2O = 2.000Cl- + 1.000Sr+2 + 2.000H2O + log_k 3.467 + delta_h -18.720 #kJ/mol #82wag/eva + -analytic -1.4930799E+3 -2.3924548E-1 8.2967318E+4 5.4343592E+2 -4.8973686E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCl2:6H2O +SrCl2:6H2O = 2.000Cl- + 1.000Sr+2 + 6.000H2O + log_k 1.613 + delta_h 23.760 #kJ/mol #82wag/eva + -analytic -1.5222606E+3 -2.1973607E-1 8.1209221E+4 5.5282481E+2 -4.5263191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +SrCl2:H2O +SrCl2:H2O = 2.000Cl- + 1.000Sr+2 + 1.000H2O + log_k 4.909 + delta_h -34.090 #kJ/mol #82wag/eva + -analytic -1.5110371E+3 -2.4369397E-1 8.476637E+4 5.4976132E+2 -4.9827345E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCrO4 +SrCrO4 = 1.000CrO4-2 + 1.000Sr+2 + log_k -4.650 + delta_h -10.124 #kJ/mol #Internal calculation + -analytic -1.6564001E+3 -2.6000314E-1 9.1561629E+4 5.9947533E+2 -5.4395446E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 97smi/mar; V°: Default value; + +SrHPO4 +SrHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Sr+2 + log_k 0.280 + delta_h -19.487 #kJ/mol #Internal calculation + -analytic -9.4351907E+2 -1.4553259E-1 5.2044061E+4 3.4175565E+2 -2.93518E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +SrO +SrO + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 41.976 + delta_h -244.690 #kJ/mol #98cha + -analytic -2.8441784E+2 -4.2974575E-2 2.8169134E+4 1.028893E+2 -8.7702795E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +SrS +SrS + 1.000H+ = 1.000HS- + 1.000Sr+2 + log_k 14.685 + delta_h -962.343 #kJ/mol #74nau/ryz + -analytic -9.4569983E+2 -1.4806553E-1 5.6587913E+4 3.4309765E+2 -3.0436461E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 82wag/eva; V°: 87pan/mah; + +SrSiO3 +SrSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Sr+2 + log_k 13.159 + delta_h -80.274 #kJ/mol #82wag/eva + -analytic -3.5235891E+2 -5.6201995E-2 2.1983027E+4 1.2882838E+2 -9.0980501E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Staurolite +Fe2Al9Si4O23(OH) + 31.000H+ = 9.000Al+3 + 2.000Fe+2 + 4.000H4SiO4 + 8.000H2O + log_k 216.308 + delta_h -1965.817 #kJ/mol #87woo/gar + -analytic -4.7865816E+3 -8.1014799E-1 3.360154E+5 1.7200057E+3 -1.2321298E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Stellerite +Ca2Al4Si14O36:14H2O + 16.000H+ + 6.000H2O = 4.000Al+3 + 2.000Ca+2 + 14.000H4SiO4 + log_k 6.921 + delta_h -325.102 #kJ/mol #01fri/neu + -analytic -2.8517509E+3 -5.1354039E-1 1.3919701E+5 1.0501014E+3 -4.7551267E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Sterlinghillite +Mn3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Mn+2 + 8.000H2O + log_k 7.417 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Stibnite +Sb2S3 + 6.000H2O = 3.000HS- + 2.000Sb(OH)3 + 3.000H+ + log_k -56.199 + delta_h -2297.063 #kJ/mol #Internal calculation + -analytic -1.8531572E+3 -3.15948E-1 8.2416735E+4 6.787817E+2 -5.7665143E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20.000H+ = 5.000Al+3 + 2.000Ca+2 + 1.000Na+ + 13.000H4SiO4 + log_k 22.973 + delta_h -434.156 #kJ/mol #01fri/neu + -analytic -3.4126235E+3 -5.9615306E-1 1.7540966E+5 1.2520542E+3 -6.4993021E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Straetlingite +Ca2Al2SiO2(OH)10:2.5H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 10.500H2O + log_k 49.657 + delta_h -408.377 #kJ/mol #Internal calculation + -analytic -1.2612895E+3 -1.984287E-1 8.3082512E+4 4.5496862E+2 -3.0528318E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 90rin/sac; + +Strengite +FePO4:2H2O + 2.000H+ = 1.000Fe+3 + 1.000H2PO4- + 2.000H2O + log_k -5.254 + delta_h 64.083 #kJ/mol #Internal calculation + -analytic -1.0334682E+3 -1.6548356E-1 5.6600781E+4 3.7309523E+2 -3.1545409E+6 + #References = LogK/DGf: 69wag/eva; DHf/DHr: Internal calculation; S°: 69wag/eva; Cp: 74nau/ryz,76wag/eva, 71par/wag; V°: 95rob/hem; + +Strontianite +SrCO3 + 1.000H+ = 1.000HCO3- + 1.000Sr+2 + log_k 1.057 + delta_h -15.067 #kJ/mol #Internal calculation + -analytic -8.6448542E+2 -1.3949671E-1 4.8173953E+4 3.1423417E+2 -2.8441316E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 06bla/ign; V°: 78hel/del; + +Sudoite +Mg2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 37.933 + delta_h -530.893 #kJ/mol #05vid/par + -analytic -2.6760736E+3 -4.3984416E-1 1.5858955E+5 9.65323E+2 -6.7021024E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Sudoite(Fe) +Fe2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 36.145 + delta_h -519.393 #kJ/mol #98hol/pow + -analytic -2.4324526E+3 -4.153796E-1 1.4388972E+5 8.7962252E+2 -5.9322517E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Svanbergite +SrAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000SO4-2 + 1.000Sr+2 + 6.000H2O + log_k 7.739 + delta_h -301.843 #kJ/mol #Internal calculation + -analytic -3.6907889E+3 -5.7946183E-1 2.1161452E+5 1.3286868E+3 -1.1219514E+7 + #References = LogK/DGf: 04gab/vie; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Sylvite +KCl = 1.000Cl- + 1.000K+ + log_k 0.872 + delta_h 17.460 #kJ/mol #98cha + -analytic -6.8750815E+2 -1.1145992E-1 3.7309655E+4 2.5158377E+2 -2.3159598E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 78hel/del, 98cha; Cp: 98cha; V°: 78hel/del; + +Symplesite +Fe3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Fe+2 + 8.000H2O + log_k -1.573 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.452 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Szomolnokite +FeSO4:H2O = 1.000Fe+2 + 1.000SO4-2 + 1.000H2O + log_k -1.658 + delta_h -41.470 #kJ/mol #02hem/sea + -analytic -1.6955273E+3 -2.6125135E-1 9.490602E+4 6.1222859E+2 -5.4647229E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 95rob/hem; + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 6.000Cl- + 2.000Mg+2 + 12.000H2O + log_k 17.376 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Talc +Mg3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Mg+2 + 4.000H4SiO4 + log_k 24.916 + delta_h -210.357 #kJ/mol #01kal/mar + -analytic -1.2497443E+3 -2.0462605E-1 7.0220532E+4 4.5697454E+2 -2.7205664E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01kal/mar; S°: 63rob/sto; Cp: 79kru/rob; V°: 78hel/del; + +Tarbuttite +Zn2(PO4)OH + 3.000H+ = 1.000H2PO4- + 2.000Zn+2 + 1.000H2O + log_k 8.256 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Tenorite +CuO + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 7.640 + delta_h -64.396 #kJ/mol #Internal calculation + -analytic -3.1549585E+2 -4.8140447E-2 1.9607705E+4 1.1373828E+2 -8.6350264E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan; + +Thaumasite +CaSiO3CaSO4CaCO3:15H2O + 3.000H+ = 1.000HCO3- + 3.000Ca+2 + 1.000SO4-2 + 1.000H4SiO4 + 14.000H2O + log_k 10.296 + delta_h -9.040 #kJ/mol #Internal calculation + -analytic -2.4736517E+3 -3.9242372E-1 1.3324475E+5 9.047091E+2 -7.5204153E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 08sch/lot; Cp: 08sch/lot; V°: 10bbla/bou; + +Thenardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.340 + delta_h -2.461 #kJ/mol #98cha + -analytic -1.6163303E+3 -2.5323968E-1 8.9803215E+4 5.8641469E+2 -5.4004941E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Thermonatrite +Na2CO3:H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 1.000H2O + log_k 10.807 + delta_h -26.740 #kJ/mol #82van + -analytic -8.2978986E+2 -1.2422097E-1 4.7349571E+4 3.0256364E+2 -2.6536666E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Thorianite +ThO2 + 4.000H+ = 1.000Th+4 + 2.000H2O + log_k 1.759 + delta_h -113.777 #kJ/mol #89cox/wag + -analytic -5.2134077E+2 -8.5708486E-2 2.9799614E+4 1.8631453E+2 -1.0949333E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 91kna/kub; V°: 95rob/hem; + +Titanite +CaTiSiO5 + 2.000H+ + 3.000H2O = 1.000Ca+2 + 1.000H4SiO4 + 1.000Ti(OH)4 + log_k 0.986 + delta_h -63.035 #kJ/mol #Internal calculation + -analytic -8.3409218E+2 -9.5034928E-2 4.3928881E+4 2.9662305E+2 -1.5911643E+6 + #References = LogK/DGf: 78rob/hem,92cjoh; DHf/DHr: Internal calculation; S°: 78rob/hem,92cjoh; Cp: 78rob/hem,92cjoh; V°: 78rob/hem,92cjoh; + +Tobermorite(11A) +Ca5Si6H11O22.5 + 10.000H+ + 1.500H2O = 5.000Ca+2 + 6.000H4SiO4 + log_k 65.580 + delta_h -372.500 #kJ/mol #00zue/feh + -analytic -1.6243549E+3 -2.6787181E-1 9.6822379E+4 5.9990347E+2 -3.4992477E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 00zue/feh; S°: Internal calculation; Cp: 10abla/bou; V°: 00mer/bon; + +Tobermorite(14A) +Ca5Si6H21O27.5 + 10.000H+ = 5.000Ca+2 + 6.000H4SiO4 + 3.500H2O + log_k 62.939 + delta_h -307.420 #kJ/mol #10abla/bou + -analytic -1.5237542E+3 -2.447415E-1 8.8032255E+4 5.6529749E+2 -3.0571055E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Mg+2 + 8.000H4SiO4 + log_k 67.249 + delta_h -520.914 #kJ/mol #95rob/hem + -analytic -2.7390654E+3 -4.5144381E-1 1.5810894E+5 1.0021641E+3 -6.1494397E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Troilite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.874 + delta_h -874.952 #kJ/mol #05wal/pel + -analytic -1.1310906E+3 -1.822577E-1 6.1072903E+4 4.1081089E+2 -3.5386318E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 63wyc; + +Trona(K) +K2NaH(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 2.000K+ + 1.000Na+ + 2.000H2O + log_k 11.553 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Trona(Na) +Na3H(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 3.000Na+ + 2.000H2O + log_k 9.273 + delta_h 9.560 #kJ/mol #82van + -analytic -1.5229698E+3 -2.2969604E-1 8.3727672E+4 5.5556062E+2 -4.8709595E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Truscottite +Ca7Si12O29(OH)4:H2O + 14.000H+ + 14.000H2O = 7.000Ca+2 + 12.000H4SiO4 + log_k 77.088 + delta_h -479.092 #kJ/mol #10abla/bou + -analytic -2.573506E+3 -4.3832078E-1 1.450533E+5 9.5161333E+2 -5.3280247E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Tsumebite +Pb2Cu(PO4)(SO4)OH + 3.000H+ = 1.000Cu+2 + 1.000H2PO4- + 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k -66.025 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +U3O8 +U3O8 + 4.000H+ = 2.000UO2+ + 1.000UO2+2 + 2.000H2O + log_k -3.599 + delta_h -333.921 #kJ/mol #89cox/wag + -analytic -5.9578031E+2 -1.0007877E-1 3.5429929E+4 2.1240963E+2 -1.9917555E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bar/sau; V°: 95rob/hem; + +Ulvospinel +Fe2TiO4 + 4.000H+ = 2.000Fe+2 + 1.000Ti(OH)4 + log_k 16.405 + delta_h -201.464 #kJ/mol #Internal calculation + -analytic -1.119804E+3 -1.335895E-1 6.8782959E+4 3.9491641E+2 -2.8317374E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +UO3(gamma) +UO3 + 2.000H+ = 1.000UO2+2 + 1.000H2O + log_k 7.711 + delta_h -81.129 #kJ/mol #89cox/wag + -analytic -2.0467744E+2 -3.6004832E-2 1.3267577E+4 7.3980565E+1 -3.9440265E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Uraninite +UO2 + 4.000H+ = 1.000U+4 + 2.000H2O + log_k -4.842 + delta_h -213.866 #kJ/mol #Internal calculation + -analytic -5.2469868E+2 -8.6296615E-2 2.8066957E+4 1.8745581E+2 -1.1020781E+6 + #References = LogK/DGf: 97csho/sas; DHf/DHr: Internal calculation; S°: 97csho/sas; Cp: 97csho/sas; V°: 95rob/hem; + +Valentinite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -8.512 + delta_h 57.242 #kJ/mol #Internal calculation + -analytic 1.1956057E+2 7.278992E-3 -1.3997644E+4 -3.8222275E+1 1.0030841E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Variscite +AlPO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + 2.000H2O + log_k -2.160 + delta_h -59.250 #kJ/mol #Internal calculation + -analytic -1.0269597E+3 -1.6683393E-1 5.7502935E+4 3.7069509E+2 -3.1633237E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 66ega/wak; Cp: 74nau/ryz; V°: 63wyc; + +Vaterite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.427 + delta_h -29.630 #kJ/mol #87gar/par + -analytic -8.8571848E+2 -1.3868773E-1 4.9073707E+4 3.2146058E+2 -2.7141208E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 95rob/hem; + +VermiculiteSO +Ca0.445(Si2.778Al1.222)(Al0.216Mg2.475Fe0.254)O10(OH)2 + 10.888H+ = 1.438Al+3 + 0.445Ca+2 + 0.226Fe+3 + 2.475Mg+2 + 2.778H4SiO4 + 0.028Fe+2 + 0.888H2O + log_k 45.888 + delta_h -441.531 #kJ/mol #13gai/bla + -analytic -1.9223485E+3 -3.1254347E-1 1.1864607E+5 6.9416321E+2 -4.8163495E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 13gai/bla; V°: 13gai/bla; + +Vermiculite(Ca) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + log_k 39.547 + delta_h -377.539 #kJ/mol #15bla/vie + -analytic -1.7433973E+3 -2.7353854E-1 1.0659164E+5 6.2916221E+2 -4.4296492E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(K) +K0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + log_k 37.445 + delta_h -335.540 #kJ/mol #15bla/vie + -analytic -1.6936279E+3 -2.6466982E-1 1.0232437E+5 6.1244388E+2 -4.3260939E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Mg) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + log_k 38.042 + delta_h -379.809 #kJ/mol #15bla/vie + -analytic -1.7824468E+3 -2.7812893E-1 1.08797E+5 6.4242701E+2 -4.5457841E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Na) +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + log_k 38.389 + delta_h -355.542 #kJ/mol #15bla/vie + -analytic -1.7445392E+3 -2.6999731E-1 1.0598044E+5 6.2966633E+2 -4.4535832E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vivianite +Fe3(PO4)2:8H2O + 4.000H+ = 3.000Fe+2 + 2.000H2PO4- + 8.000H2O + log_k -3.283 + #References = LogK/DGf: 94alb/tom; + #References = LogK/DGf: 94alb/tom; V°: 63wyc; + +Voltaite +K2Fe9(SO4)12:18H2O = 5.000Fe+2 + 2.000K+ + 12.000SO4-2 + 4.000Fe+3 + 18.000H2O + log_k -38.258 + delta_h 48.226 #kJ/mol #02hem/sea + -analytic -2.0701974E+4 -3.1805283E+0 1.147179E+6 7.4793303E+3 -6.6028469E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: Default value; + +Vysotskite +PdS + 1.000H+ = 1.000Pd+2 + 1.000HS- + log_k -44.806 + delta_h -636.207 #kJ/mol #Internal calculation + -analytic -9.6499267E+2 -1.5521681E-1 3.9896865E+4 3.5036381E+2 -3.049251E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Wairakite +Ca(Al2Si4)O12:2H2O + 8.000H+ + 2.000H2O = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 14.425 + delta_h -246.217 #kJ/mol #96kis/nav + -analytic -1.4045591E+3 -2.446591E-1 7.782647E+4 5.1134281E+2 -3.0567161E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 96kis/nav; Cp: 07neu/wan; V°: 97coo/alb; + +Wavellite +Al3(PO4)2(OH)3:5H2O + 7.000H+ = 3.000Al+3 + 2.000H2PO4- + 8.000H2O + log_k 12.147 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Waylandite +BiAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Bi+3 + 2.000H2PO4- + 6.000H2O + log_k 10.919 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Weillite +CaHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + log_k 2.360 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Westerveldite +FeAs + 2.000H+ + 0.500H2O = 1.000AsH3 + 1.000Fe+2 + 0.250O2 + log_k -30.679 + delta_h -791.989 #kJ/mol #Internal calculation + -analytic -1.4444745E+2 -2.2174141E-2 -2.6539329E+3 5.2861713E+1 -1.3528589E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Whitlockite(high) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 10.120 + delta_h -124.730 #kJ/mol #Internal calculation + -analytic -1.9939263E+3 -3.2962076E-1 1.1275229E+5 7.2498498E+2 -6.2028438E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 60kel; V°: 95rob/hem; + +Whitlockite(low) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 8.393 + delta_h -113.380 #kJ/mol #71par/wag + -analytic -1.9877501E+3 -3.2533291E-1 1.1250393E+5 7.2186031E+2 -6.2576891E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 71par/wag; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Wollastonite +CaSiO3 + 2.000H+ + 1.000H2O = 1.000Ca+2 + 1.000H4SiO4 + log_k 14.043 + delta_h -88.320 #kJ/mol #78hel/del,92ajoh + -analytic -3.2608155E+2 -5.6196709E-2 2.0008233E+4 1.2035952E+2 -7.1562503E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Woodhouseite +CaAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000Ca+2 + 1.000H2PO4- + 1.000SO4-2 + 6.000H2O + log_k 8.885 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Wurtzite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -9.189 + delta_h -846.573 #kJ/mol #Internal calculation + -analytic -9.7140841E+2 -1.5442444E-1 5.149764E+4 3.5177515E+2 -3.1030568E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Wustite +Fe0.947O + 2.000H+ = 0.841Fe+2 + 0.106Fe+3 + 1.000H2O + log_k 12.238 + delta_h -89.963 #kJ/mol #98cha + -analytic -3.1290545E+2 -4.8807168E-2 2.1464713E+4 1.1226518E+2 -8.9695966E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Xonotlite +Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4 + log_k 91.342 + delta_h -573.865 #kJ/mol #56new + -analytic -1.9705197E+3 -3.2969573E-1 1.2545995E+5 7.2395722E+2 -4.6242043E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 56den/tay; + +Yavapaiite +KFe(SO4)2 = 1.000Fe+3 + 1.000K+ + 2.000SO4-2 + log_k -5.569 + delta_h 21.862 #kJ/mol #05for/dro + -analytic -3.3189879E+3 -5.2021513E-1 1.8590243E+5 1.1990955E+3 -1.0852329E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05for/dro; S°: 05for/dro; V°: 90rob/cam; + +Zairite +BiFe3(PO4)2(OH)6 + 10.000H+ = 1.000Bi+3 + 3.000Fe+3 + 2.000H2PO4- + 6.000H2O + log_k -3.689 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +ZeoliteP(Ca) +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 45.147 + delta_h -527.740 #kJ/mol #10bbla/bou + -analytic -2.3199815E+3 -3.836539E-1 1.3966093E+5 8.3827025E+2 -5.6140691E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Zincite +ZnO + 2.000H+ = 1.000Zn+2 + 1.000H2O + log_k 11.206 + delta_h -88.806 #kJ/mol #89cox/wag + -analytic -3.2526377E+2 -4.911508E-2 2.1606424E+4 1.168152E+2 -9.2509648E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 95rob/hem; V°: 95rob/hem; + +Zn3(PO4)2 +Zn3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + log_k 14.495 + delta_h -165.908 #kJ/mol #84vie/tar, after 74avol/yag + -analytic -2.304674E+3 -3.5529749E-1 1.3202677E+5 8.3298516E+2 -7.0125306E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 74avol/yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:2H2O +Zn3(PO4)2:2H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 2.000H2O + log_k 8.254 + delta_h -120.868 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3140709E+3 -3.4906406E-1 1.2978032E+5 8.359872E+2 -6.887737E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:H2O +Zn3(PO4)2:H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 1.000H2O + log_k 10.927 + delta_h -139.638 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3091622E+3 -3.5218077E-1 1.3070767E+5 8.3448618E+2 -6.9501338E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn5(PO4)3Cl +Zn5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Zn+2 + log_k 24.888 + #References = LogK/DGf: 76nri; + #References = LogK/DGf: 76nri; V°: Default value; + +Zn5(PO4)3OH +Zn5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Zn+2 + 1.000H2O + log_k 13.220 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +ZnHPO4 +ZnHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Zn+2 + log_k -2.324 + delta_h -80.083 #kJ/mol #Internal calculation + -analytic -9.9029785E+2 -1.5078022E-1 5.6709636E+4 3.5416085E+2 -2.9889752E+6 + #References = LogK/DGf: 06pia/bod; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; V°: Default value; + +ZnSiO3glass +ZnSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Zn+2 + log_k 1.760 + delta_h -91.675 #kJ/mol #Internal calculation + -analytic -4.6229816E+2 -6.6648079E-2 2.7115855E+4 1.6360517E+2 -1.0532576E+6 + #References = LogK/DGf: 92plo/wic; DHf/DHr: Internal calculation; S°: 95rob/hem; V°: Default value; + +Zoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 43.830 + delta_h -492.113 #kJ/mol #01sme/fra + -analytic -2.0153884E+3 -3.4381262E-1 1.2267663E+5 7.29736E+2 -4.9262375E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01sme/fra; S°: 04got; Cp: 04got; V°: 04got; + +Tl2O +Tl2O + 2.000H+ = 2.000Tl+ + 1.000H2O + log_k 27.770 + delta_h -106.097 #kJ/mol #84pan/stu + -analytic -1.3779969E+2 -1.8256508E-2 1.4686438E+4 5.1948012E+1 -6.0337941E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2O3 +Tl2O3 + 6.000H+ = 2.000Tl+3 + 3.000H2O + log_k -5.208 + delta_h 107.287 #kJ/mol #84pan/stu + -analytic -7.7868005E+2 -1.2475717E-1 4.0987774E+4 2.80279E+2 -1.8078453E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2S +Tl2S + 1.000H+ = 1.000HS- + 2.000Tl+ + log_k -7.145 + delta_h -782.325 #kJ/mol #84pan/stu + -analytic -7.7799341E+2 -1.2228162E-1 3.9977829E+4 2.8460894E+2 -2.7580346E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Doralcharite +TlFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 2.000SO4-2 + 1.000Tl+ + 6.000H2O + log_k -2.229 + delta_h 65.735 #kJ/mol #09xio + -analytic -4.1086384E+3 -6.5737596E-1 2.3484562E+5 1.4809988E+3 -1.332554E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +Lammuchangite +TlAl(SO4)2:12H2O = 1.000Al+3 + 2.000SO4-2 + 1.000Tl+ + 12.000H2O + log_k -16.502 + delta_h 37.510 #kJ/mol #09xio + -analytic -2.9379292E+3 -4.6277286E-1 1.6058528E+5 1.0634207E+3 -9.828777E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +TlOH +TlOH + 1.000H+ = 1.000Tl+ + 1.000H2O + log_k 12.898 + delta_h -41.580 #kJ/mol #82wag/eva + -analytic -6.5037615E+1 -6.465787E-3 6.5645382E+3 2.4588317E+1 -2.6637801E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 17abla; + +Tl2SO4 +Tl2SO4 = 1.000SO4-2 + 2.000Tl+ + log_k -3.841 + delta_h 33.555 #kJ/mol #84pan/stu + -analytic -1.4949834E+3 -2.3643404E-1 8.2536057E+4 5.429417E+2 -5.215045E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2CO3 +Tl2CO3 + 1.000H+ = 1.000HCO3- + 2.000Tl+ + log_k 6.531 + delta_h 20.627 #kJ/mol #84pan/stu + -analytic -7.2446132E+2 -1.1510594E-1 3.9839149E+4 2.665531E+2 -2.4782164E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl(OH)3 +Tl(OH)3 + 3.000H+ = 1.000Tl+3 + 3.000H2O + log_k -1.821 + #References = LogK/DGf: 52lat; + #References = LogK/DGf: 52lat; V°: Default value; + +MSH06 +Mg0.82SiO2.385(OH)0.87 + 1.640H+ + 0.745H2O = 0.820Mg+2 + 1.000H4SiO4 + log_k 9.120 + delta_h -71.083 #kJ/mol #Internal calculation + -analytic -3.5739156E+2 -5.4264042E-2 2.1203118E+4 1.2966146E+2 -8.2349206E+5 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +MSH12 +Mg1.07SiO2.075(OH)1.99 + 2.140H+ = 1.070Mg+2 + 1.000H4SiO4 + 0.065H2O + log_k 12.730 + delta_h -83.582 #kJ/mol #Internal calculation + -analytic -4.4363918E+2 -6.5039211E-2 2.6374842E+4 1.6120704E+2 -1.0309293E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7SH +Ca1.4Si2O5.9496H1.0992:1.378H2O + 2.800H+ + 0.6724H2O = 1.400Ca+2 + 2.000H4SiO4 + log_k 17.730 + delta_h -102.902 #kJ/mol #Internal calculation + -analytic -4.5480973E+2 -7.5079405E-2 2.6613555E+4 1.6810221E+2 -9.1522423E+5 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8SH +Ca1.6Si2O6.1698H1.1396:1.6122H2O + 3.200H+ + 0.218H2O = 1.600Ca+2 + 2.000H4SiO4 + log_k 21.800 + delta_h -126.127 #kJ/mol #Internal calculation + -analytic -5.0535129E+2 -8.2688453E-2 3.042881E+4 1.8652259E+2 -1.0482162E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9SH +Ca1.8Si2O6.4048H1.2096:1.7014H2O + 3.600H+ = 1.800Ca+2 + 2.000H4SiO4 + 0.1062H2O + log_k 25.448 + delta_h -147.603 #kJ/mol #Internal calculation + -analytic -5.5886361E+2 -9.0915164E-2 3.4314441E+4 2.0600546E+2 -1.1929862E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1SH +Ca2Si2O6.6436H1.2872:1.7542H2O + 4.000H+ = 2.000Ca+2 + 2.000H4SiO4 + 0.3978H2O + log_k 29.464 + delta_h -171.346 #kJ/mol #Internal calculation + -analytic -6.1312207E+2 -9.9296646E-2 3.8359056E+4 2.2575524E+2 -1.3407073E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1SH +Ca2.2Si2O6.8821H1.3642:1.867H2O + 4.400H+ = 2.200Ca+2 + 2.000H4SiO4 + 0.7491H2O + log_k 33.727 + delta_h -196.114 #kJ/mol #Internal calculation + -analytic -6.6617853E+2 -1.0740309E-1 4.2391199E+4 2.450789E+2 -1.4831689E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2SH +Ca2.4Si2O7.1203H1.4406:2.0692H2O + 4.800H+ = 2.400Ca+2 + 2.000H4SiO4 + 1.1895H2O + log_k 37.938 + delta_h -220.008 #kJ/mol #Internal calculation + -analytic -7.1744469E+2 -1.1509923E-1 4.6279348E+4 2.6376796E+2 -1.6177839E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3SH +Ca2.6Si2O7.3957H1.5914:2.1702H2O + 5.200H+ = 2.600Ca+2 + 2.000H4SiO4 + 1.5659H2O + log_k 42.397 + delta_h -245.273 #kJ/mol #Internal calculation + -analytic -7.7091003E+2 -1.2313669E-1 5.0356075E+4 2.8326094E+2 -1.7588389E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4SH +Ca2.8Si2O7.687H1.774:2.2274H2O + 5.600H+ = 2.800Ca+2 + 2.000H4SiO4 + 1.9144H2O + log_k 46.925 + delta_h -270.917 #kJ/mol #Internal calculation + -analytic -8.2532625E+2 -1.3132256E-1 5.4503203E+4 3.0310139E+2 -1.9026944E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5SH +Ca3Si2O7.9783H1.9566:2.2848H2O + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.2631H2O + log_k 51.447 + delta_h -296.525 #kJ/mol #Internal calculation + -analytic -8.7973847E+2 -1.395075E-1 5.8648226E+4 3.2294042E+2 -2.0465323E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.6SH +Ca3.2Si2O8.2682H2.1364:2.3446H2O + 6.400H+ = 3.200Ca+2 + 2.000H4SiO4 + 2.6128H2O + log_k 55.941 + delta_h -321.982 #kJ/mol #Internal calculation + -analytic -8.3735546E+2 -1.3511831E-1 5.7036948E+4 3.0831552E+2 -1.8336474E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7A0.01SH +Ca1.4Al0.04Si2O6.0128H1.1056:1.4156H2O + 2.920H+ + 0.5716H2O = 0.040Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 17.999 + delta_h -108.203 #kJ/mol #Internal calculation + -analytic -4.699089E+2 -7.7782293E-2 2.7654279E+4 1.7344013E+2 -9.6187107E+5 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8A0.01SH +Ca1.6Al0.04Si2O6.2343H1.1486:1.63H2O + 3.320H+ + 0.1357H2O = 0.040Al+3 + 1.600Ca+2 + 2.000H4SiO4 + log_k 21.633 + delta_h -129.042 #kJ/mol #Internal calculation + -analytic -5.2085275E+2 -8.5478093E-2 3.1366908E+4 1.9200393E+2 -1.0965191E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9A0.01SH +Ca1.8Al0.04Si2O6.4696H1.2192:1.708H2O + 3.720H+ = 0.040Al+3 + 1.800Ca+2 + 2.000H4SiO4 + 0.1776H2O + log_k 25.654 + delta_h -152.713 #kJ/mol #Internal calculation + -analytic -5.7459058E+2 -9.3755329E-2 3.537949E+4 2.1156691E+2 -1.2422548E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1A0.01SH +Ca2Al0.04Si2O6.7077H1.2954:1.7598H2O + 4.120H+ = 0.040Al+3 + 2.000Ca+2 + 2.000H4SiO4 + 0.4675H2O + log_k 29.973 + delta_h -178.207 #kJ/mol #Internal calculation + -analytic -6.2886578E+2 -1.0214375E-1 3.9516599E+4 2.3132216E+2 -1.3901103E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1A0.01SH +Ca2.2Al0.04Si2O6.9455H1.371:1.885H2O + 4.520H+ = 0.040Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.8305H2O + log_k 34.274 + delta_h -203.124 #kJ/mol #Internal calculation + -analytic -6.8167084E+2 -1.1019548E-1 4.3542779E+4 2.5055626E+2 -1.5315271E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2A0.01SH +Ca2.4Al0.04Si2O7.1845H1.449:2.0794H2O + 4.920H+ = 0.040Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.2639H2O + log_k 38.465 + delta_h -226.944 #kJ/mol #Internal calculation + -analytic -7.3309682E+2 -1.1792484E-1 4.7435764E+4 2.6930249E+2 -1.6667755E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3A0.01SH +Ca2.6Al0.04Si2O7.4606H1.6012:2.1732H2O + 5.320H+ = 0.040Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.6338H2O + log_k 42.832 + delta_h -251.718 #kJ/mol #Internal calculation + -analytic -7.8670951E+2 -1.2599309E-1 5.1494849E+4 2.8884814E+2 -1.8084176E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4A0.01SH +Ca2.8Al0.04Si2O7.7502H1.7804:2.2294H2O + 5.720H+ = 0.040Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 1.9796H2O + log_k 47.252 + delta_h -276.779 #kJ/mol #Internal calculation + -analytic -8.4113778E+2 -1.3418923E-1 5.5612366E+4 3.0869174E+2 -1.9524737E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5A0.01SH +Ca3Al0.04Si2O8.0399H1.9598:2.2858H2O + 6.120H+ = 0.040Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.3257H2O + log_k 51.685 + delta_h -301.918 #kJ/mol #Internal calculation + -analytic -8.0522772E+2 -1.3064855E-1 5.4368643E+4 2.9637122E+2 -1.7635145E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7A0.025SH +Ca1.4Al0.1Si2O6.1077H1.1154:1.5092H2O + 3.100H+ + 0.3831H2O = 0.100Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 18.465 + delta_h -116.266 #kJ/mol #Internal calculation + -analytic -4.9181375E+2 -8.1665145E-2 2.9180312E+4 1.8118348E+2 -1.0285614E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8A0.025SH +Ca1.6Al0.1Si2O6.331H1.162:1.6746H2O + 3.500H+ = 0.100Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.0056H2O + log_k 22.347 + delta_h -138.807 #kJ/mol #Internal calculation + -analytic -5.4374652E+2 -8.9580366E-2 3.3035982E+4 2.0009889E+2 -1.1674018E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9A0.025SH +Ca1.8Al0.1Si2O6.5669H1.2338:1.7244H2O + 3.900H+ = 0.100Al+3 + 1.800Ca+2 + 2.000H4SiO4 + 0.2913H2O + log_k 26.541 + delta_h -163.639 #kJ/mol #Internal calculation + -analytic -5.9805145E+2 -9.7985338E-2 3.7140315E+4 2.1986322E+2 -1.315579E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1A0.025SH +Ca2Al0.1Si2O6.8039H1.3078:1.774H2O + 4.300H+ = 0.100Al+3 + 2.000Ca+2 + 2.000H4SiO4 + 0.5779H2O + log_k 30.922 + delta_h -189.516 #kJ/mol #Internal calculation + -analytic -6.5236552E+2 -1.0638756E-1 4.1299671E+4 2.3963151E+2 -1.463701E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1A0.025SH +Ca2.2Al0.1Si2O7.0406H1.3812:1.93H2O + 4.700H+ = 0.100Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.9706H2O + log_k 35.178 + delta_h -213.999 #kJ/mol #Internal calculation + -analytic -7.0454912E+2 -1.1430126E-1 4.5269142E+4 2.5864468E+2 -1.6024806E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2A0.025SH +Ca2.4Al0.1Si2O7.2809H1.4618:2.1052H2O + 5.100H+ = 0.100Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.3861H2O + log_k 39.460 + delta_h -238.434 #kJ/mol #Internal calculation + -analytic -7.5636538E+2 -1.2211461E-1 4.9215567E+4 2.7753006E+2 -1.7393322E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3A0.025SH +Ca2.6Al0.1Si2O7.5579H1.6158:2.1808H2O + 5.500H+ = 0.100Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.7387H2O + log_k 43.944 + delta_h -263.978 #kJ/mol #Internal calculation + -analytic -8.1034646E+2 -1.3026358E-1 5.3335066E+4 2.9720685E+2 -1.8825162E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4A0.025SH +Ca2.8Al0.1Si2O7.8451H1.7902:2.2346H2O + 5.900H+ = 0.100Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 2.0797H2O + log_k 48.414 + delta_h -289.389 #kJ/mol #Internal calculation + -analytic -7.8042196E+2 -1.2751558E-1 5.2461083E+4 2.8701572E+2 -1.7158666E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5A0.025SH +Ca3Al0.1Si2O8.1324H1.9648:2.2886H2O + 6.300H+ = 0.100Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.421H2O + log_k 52.886 + delta_h -314.809 #kJ/mol #Internal calculation + -analytic -8.2758634E+2 -1.3478154E-1 5.6166021E+4 3.0427149E+2 -1.83337E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7A0.05SH +Ca1.4Al0.2Si2O6.2658H1.1316:1.6968H2O + 3.400H+ + 0.0374H2O = 0.200Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 19.900 + delta_h -133.257 #kJ/mol #Internal calculation + -analytic -5.2768921E+2 -8.7991406E-2 3.187456E+4 1.9386485E+2 -1.136936E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8A0.05SH +Ca1.6Al0.2Si2O6.4921H1.1842:1.7636H2O + 3.800H+ = 0.200Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.2557H2O + log_k 23.764 + delta_h -156.278 #kJ/mol #Internal calculation + -analytic -5.8160902E+2 -9.6350235E-2 3.5864147E+4 2.1348635E+2 -1.2842534E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9A0.05SH +Ca1.8Al0.2Si2O6.7289H1.2578:1.7572H2O + 4.200H+ = 0.200Al+3 + 1.800Ca+2 + 2.000H4SiO4 + 0.4861H2O + log_k 28.379 + delta_h -183.860 #kJ/mol #Internal calculation + -analytic -6.3704272E+2 -1.0501076E-1 4.0174046E+4 2.3365125E+2 -1.4373162E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1A0.05SH +Ca2Al0.2Si2O6.9642H1.3284:1.8024H2O + 4.600H+ = 0.200Al+3 + 2.000Ca+2 + 2.000H4SiO4 + 0.7666H2O + log_k 33.085 + delta_h -211.659 #kJ/mol #Internal calculation + -analytic -6.9143688E+2 -1.134389E-1 4.443832E+4 2.534468E+2 -1.5859379E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1A0.05SH +Ca2.2Al0.2Si2O7.1991H1.3982:2.02H2O + 5.000H+ = 0.200Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 1.2191H2O + log_k 37.610 + delta_h -237.307 #kJ/mol #Internal calculation + -analytic -6.7753942E+2 -1.1265172E-1 4.4549741E+4 2.4893329E+2 -1.480404E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2A0.05SH +Ca2.4Al0.2Si2O7.4415H1.483:2.1564H2O + 5.400H+ = 0.200Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.5979H2O + log_k 42.303 + delta_h -264.305 #kJ/mol #Internal calculation + -analytic -7.2288188E+2 -1.196934E-1 4.8241853E+4 2.6551379E+2 -1.5937687E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3A0.05SH +Ca2.6Al0.2Si2O7.7201H1.6402:2.1962H2O + 5.800H+ = 0.200Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.9163H2O + log_k 47.278 + delta_h -292.853 #kJ/mol #Internal calculation + -analytic -7.7031714E+2 -1.2705732E-1 5.2126066E+4 2.8285983E+2 -1.7131993E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4A0.05SH +Ca2.8Al0.2Si2O8.0032H1.8064:2.2448H2O + 6.200H+ = 0.200Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 2.248H2O + log_k 52.187 + delta_h -320.883 #kJ/mol #Internal calculation + -analytic -8.1758219E+2 -1.3436375E-1 5.5973338E+4 3.0014851E+2 -1.8315015E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5A0.05SH +Ca3Al0.2Si2O8.2864H1.9728:2.2938H2O + 6.600H+ = 0.200Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.5802H2O + log_k 57.105 + delta_h -348.954 #kJ/mol #Internal calculation + -analytic -8.6483923E+2 -1.4166794E-1 5.9822317E+4 3.1743442E+2 -1.94976E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +Cu(OH)2 +Cu(OH)2 + 2.000H+ = 1.000Cu+2 + 2.000H2O + log_k 8.669 + delta_h -62.657 #kJ/mol #Internal calculation + -analytic -2.9452318E+2 -4.3540153E-2 1.845324E+4 1.0634043E+2 -7.8678568E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +CuF +CuF = 1.000Cu+ + 1.000F- + log_k -4.712 + delta_h -129.724 #kJ/mol #84pan/stu + -analytic -7.9465376E+2 -1.2605647E-1 4.2205101E+4 2.8862866E+2 -2.5089325E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 09hon; + +CuF2 +CuF2 = 1.000Cu+2 + 2.000F- + log_k 1.114 + delta_h -66.622 #kJ/mol #84pan/stu + -analytic -1.6993413E+3 -2.7172468E-1 9.5415187E+4 6.1527699E+2 -5.4239787E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +CuF2:2H2O +CuF2:2H2O = 1.000Cu+2 + 2.000F- + 2.000H2O + log_k -4.551 + delta_h -15.030 #kJ/mol #Internal calculation + -analytic -1.6573332E+3 -2.6149983E-1 9.063817E+4 6.0052159E+2 -5.262911E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 07gre/per; + +Nantokite +CuCl = 1.000Cl- + 1.000Cu+ + log_k -6.800 + delta_h -103.430 #kJ/mol #Internal calculation + -analytic -7.2286759E+2 -1.1683599E-1 3.6968263E+4 2.6376791E+2 -2.2904645E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Melanothallite +CuCl2 = 1.000Cu+2 + 2.000Cl- + log_k 3.730 + delta_h -48.708 #kJ/mol #Internal calculation + -analytic -1.5643025E+3 -2.5355698E-1 8.7639994E+4 5.6848485E+2 -5.066404E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +Atacamite +Cu4Cl2(OH)6 + 6.000H+ = 2.000Cl- + 4.000Cu+2 + 6.000H2O + log_k 14.918 + delta_h -142.094 #kJ/mol #Internal calculation + -analytic -2.4620526E+3 -3.8707733E-1 1.3878896E+5 8.9345209E+2 -7.4591846E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Anilite +Cu1.75S + 1.000H+ = 1.500Cu+ + 0.250Cu+2 + 1.000HS- + log_k -31.220 + delta_h -910.262 #kJ/mol #Internal calculation + -analytic -8.87995E+2 -1.392376E-1 3.877071E+4 3.2302246E+2 -2.759868E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Djurleite +Cu1.934S + 1.000H+ = 1.868Cu+ + 0.066Cu+2 + 1.000HS- + log_k -33.330 + delta_h -943.325 #kJ/mol #Internal calculation + -analytic -8.6915799E+2 -1.3576826E-1 3.6698016E+4 3.1661844E+2 -2.6872612E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Cu2SO4 +Cu2SO4 = 2.000Cu+ + 1.000SO4-2 + log_k -1.387 + delta_h -307.302 #kJ/mol #00pui + -analytic -1.5682312E+3 -2.4863215E-1 8.6686198E+4 5.6886229E+2 -5.1011765E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 84pan/stu; V°: 84pan/stu; + +Chalcanthite +CuSO4:5H2O = 1.000Cu+2 + 1.000SO4-2 + 5.000H2O + log_k -2.688 + delta_h 6.384 #kJ/mol #Internal calculation + -analytic -1.6525922E+3 -2.4199862E-1 8.9694992E+4 5.9749946E+2 -5.0896659E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Brochantite +Cu4SO4(OH)6 + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 6.000H2O + log_k 15.535 + delta_h -175.083 #kJ/mol #Internal calculation + -analytic -2.5944891E+3 -4.0655611E-1 1.4781572E+5 9.3942886E+2 -7.9197585E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Langite +Cu4SO4(OH)6:H2O + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 7.000H2O + log_k 17.487 + delta_h -163.966 #kJ/mol #Internal calculation + -analytic -2.5330455E+3 -3.9031759E-1 1.4504863E+5 9.1671363E+2 -7.8171334E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Antlerite +Cu3SO4(OH)4 + 4.000H+ = 3.000Cu+2 + 1.000SO4-2 + 4.000H2O + log_k 8.907 + delta_h -128.158 #kJ/mol #Internal calculation + -analytic -2.2359098E+3 -3.5291038E-1 1.2793027E+5 8.0874917E+2 -7.1328777E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Cu2SO5 +Cu2SO5 + 2.000H+ = 2.000Cu+2 + 1.000SO4-2 + 1.000H2O + log_k 10.303 + delta_h -137.222 #kJ/mol #00pui + -analytic -1.9763415E+3 -3.1468292E-1 1.146949E+5 7.1443294E+2 -6.403795E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 98cha; V°: 98cha; + +Cu4(NO3)2(OH)6 +Cu4(NO3)2(OH)6 + 6.000H+ = 4.000Cu+2 + 2.000NO3- + 6.000H2O + log_k 14.498 + delta_h 668.973 #kJ/mol #Internal calculation + -analytic -2.4055117E+3 -3.7174769E-1 1.349721E+5 8.7333888E+2 -7.3668105E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Connellite +Cu37Cl8(SO4)2(OH)62:8H2O + 62.000H+ = 8.000Cl- + 37.000Cu+2 + 2.000SO4-2 + 70.000H2O + log_k 187.978 + delta_h -1554.394 #kJ/mol #Internal calculation + -analytic -1.8625944E+4 -2.8480997E+0 1.0723675E+6 6.7442025E+3 -5.5269055E+7 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +CuCO3 +CuCO3 + 1.000H+ = 1.000HCO3- + 1.000Cu+2 + log_k -1.120 + delta_h -19.418 #kJ/mol #Internal calculation + -analytic -9.2673067E+2 -1.49069E-1 5.083938E+4 3.3633843E+2 -2.9075306E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + + + + +# PMATCH GASES + +Ar(g) +Ar = 1.000Ar + log_k -2.853 + delta_h -12.011 #kJ/mol #Internal calculation + -analytic 1.0247191E+2 2.1560262E-2 -6.095971E+3 -3.9305313E+1 5.2903324E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Br2(g) +Br2 + 2.500O2 + 1.000H2O = 2.000BrO3- + 2.000H+ + log_k -40.271 + delta_h 5.797 #kJ/mol #89cox/wag + -analytic -1.5145706E+3 -2.465034E-1 8.0920616E+4 5.4319619E+2 -6.0196789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CH4(g) +CH4 = 1.000CH4 + log_k -2.852 + delta_h -876.620 #kJ/mol #98cha + -analytic 2.1637571E+2 3.7708515E-2 -1.3407146E+4 -7.9788351E+1 1.0603261E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 18sig; + +Cl2(g) +Cl2 + 1.500O2 + 1.000H2O = 2.000ClO2- + 2.000H+ + log_k -43.201 + delta_h -54.397 #kJ/mol #By convention + -analytic -1.4812619E+3 -2.3817595E-1 7.5490338E+4 5.3237005E+2 -5.4614111E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CO(g) +CO = 1.000CO + log_k -3.028 + delta_h -287.503 #kJ/mol #89cox/wag + -analytic 2.039238E+2 3.3602959E-2 -1.3511309E+4 -7.4398533E+1 1.1059207E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +CO2(g) +CO2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k -7.819 + delta_h -10.590 #kJ/mol #89cox/wag + -analytic -5.9614375E+2 -9.6336782E-2 3.2735447E+4 2.1383481E+2 -1.9439521E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +F2(g) +F2 + 1.000H2O = 2.000F- + 0.500O2 + 2.000H+ + log_k 55.653 + delta_h -390.937 #kJ/mol #By convention + -analytic -1.3156268E+3 -2.1051755E-1 9.1021366E+4 4.7499188E+2 -4.1405003E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2(g) +H2 + 0.500O2 = 1.000H2O + log_k 43.000 + delta_h -279.763 #kJ/mol #By convention + -analytic -7.299061E+1 -9.6878407E-3 1.9260027E+4 2.3600172E+1 -3.6591724E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +H2O(g) +H2O = 1.000H2O + log_k 1.505 + delta_h -44.004 #kJ/mol #89cox/wag + -analytic 1.1010218E-1 3.0216325E-3 1.8000225E+3 -2.5376E+0 6.5365932E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2S(g) +H2S = 1.000HS- + 1.000H+ + log_k -7.998 + delta_h -864.473 #kJ/mol #89cox/wag + -analytic -7.7128067E+2 -1.2255574E-1 4.1398045E+4 2.7827883E+2 -2.4543487E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +HCl(g) +HCl = 1.000Cl- + 1.000H+ + log_k 6.299 + delta_h -74.770 #kJ/mol #89cox/wag + -analytic -6.3720544E+2 -1.0269616E-1 3.8570831E+4 2.2966743E+2 -2.0926558E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +He(g) +He = 1.000He + log_k -3.409 + delta_h -0.634 #kJ/mol #By convention + -analytic 1.0815677E+2 2.2564966E-2 -6.7332064E+3 -4.102242E+1 5.153555E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Hg(CH3)2(g) +Hg(CH3)2 + 2.000H+ = 1.000Hg+2 + 2.000CH4 + log_k 8.824 + delta_h -1827.166 #kJ/mol #82wag/eva + -analytic 1.186317E+2 2.4722556E-2 -6.5145222E+3 -4.4108205E+1 1.227984E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: Default value; + +Hg(g) +Hg = 1.000Hg + log_k -0.918 + delta_h -170.933 #kJ/mol #89cox/wag + -analytic 1.4728151E+2 2.7804284E-2 -1.0282302E+4 -5.4875078E+1 1.2251434E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +I2(g) +I2 + 2.500O2 + 1.000H2O = 2.000IO3- + 2.000H+ + log_k 13.954 + delta_h 103.527 #kJ/mol #89cox/wag + -analytic -1.5955227E+3 -2.5854904E-1 1.0217236E+5 5.7111378E+2 -6.1610666E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Kr(g) +Kr = 1.000Kr + log_k -2.599 + delta_h -15.265 #kJ/mol #By convention + -analytic 1.5418728E+2 2.7181776E-2 -1.0136035E+4 -5.695289E+1 8.9175512E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +N2(g) +N2 = 1.000N2 + log_k -3.181 + delta_h 676.156 #kJ/mol #By convention + -analytic 1.912961E+2 3.2724035E-2 -1.2195929E+4 -7.0432479E+1 9.7360502E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Ne(g) +Ne = 1.000Ne + log_k -3.340 + delta_h -3.645 #kJ/mol #By convention + -analytic 1.0930257E+2 2.2478035E-2 -6.8539596E+3 -4.1431936E+1 5.4794524E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +NH3(g) +NH3 = 1.000NH3 + log_k 1.810 + delta_h -35.627 #kJ/mol #89cox/wag + -analytic -1.0678754E+2 -7.888845E-3 8.4083629E+3 3.5264317E+1 -4.0102718E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +O2(g) +O2 = 1.000O2 + log_k -2.893 + delta_h -12.134 #kJ/mol #By convention + -analytic 1.7801864E+2 3.029253E-2 -1.1471782E+4 -6.5497358E+1 9.4241768E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +S2(g) +S2 + 2.000H2O = 2.000HS- + 1.000O2 + 2.000H+ + log_k -76.313 + delta_h -1339.219 #kJ/mol #89cox/wag + -analytic -1.1526864E+3 -1.8611104E-1 4.0487117E+4 4.1853952E+2 -3.5184361E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +SO2(g) +SO2 + 1.000H2O = 1.000SO3-2 + 2.000H+ + log_k -8.935 + delta_h -320.633 #kJ/mol #89cox/wag + -analytic -9.7001743E+2 -1.5605541E-1 5.6939963E+4 3.4593396E+2 -3.4986818E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Xe(g) +Xe = 1.000Xe + log_k -2.358 + delta_h -18.860 #kJ/mol #By convention + -analytic 2.4653608E+2 3.823462E-2 -1.6842529E+4 -8.8954045E+1 1.4495983E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +References + +# 00bru/dur Bruno J. and Duro L. 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Waste Manag., 20, 135-148 +# 00deb/cas Deberdt S., Castet S., Dandurand J.L. and Harrichoury J.C., 2000. Potentiometric study of Gd- and Yb-acetate complexing in the temperature range 25-80 C. Chemical Geology, Volume 167, Issues 1-2, 5 June 2000, Pages 75-88 +# 00gun/arn Gunnarson I., and Arnorsson S., 2000. Amorphous silica solubility and the thermodynamic properties of H4SiO4 in the range of 0 to 350 C at Psat. Geochimica et Cosmochimica Acta, 64, p. 2295-2307. +# 00lyd Lyde D.R., 2000. CRC Handbook of Chemistry and Physics, 2000-200. CRC Press +# 00mer/bon Merlino, S., Bonaccorsi, E., and Armbruster, T., 2000, The real structure of clinotobermorite and tobermorite 9 A: OD character, polytypes, and structural relationships: European Journal of Mineralogy, v. 12, p. 411-429. +# 00per/pal Perkins R.B. and Palmer C.D., 2000. Solubility of Ca6[Al(OH)6]2(CrO4)3.26 H2O, the chromate analog of ettringite; 5-75 C. 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Surface and bulk thermodynamic properties of goethite (alpha-FeOOH) up to 500 K. Eur. J. Mineral., 6(6), 967-983. +# 94pan Pankratz L. B., 1994, Thermodynamic Properties of Carbides, Nitrides, and Other Selected Substances (U. S. Bureau of Mines Bulletin 696, 1994, 957 p). +# 95ant/bid Anthony J.W., Bideaux R.A., Bladh K.W. and Nichols M.C., 1995. Handbook of Mineralogy, Volume II. Silica, Silicates. Mineral Data Publishing, Tucson, 904 pp., 2 vols. +# 95bev/pui Beverskog, B., Puigdomenech, I. (1995) Revised Pourbaix diagrams for iron at 25-300 C; Corr. Sci. 38, p. 2121-2135. +# 95bou Bourbon X., 1995. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques. I/II Analyse de bases de donnees. ANDRA Report, C RP O. HEM 95.001. +# 95dac/ben Dachs, E. and Benisek, A., 1995. The stability of annite+quartz: reversed experimental data for the reaction 2 annite+3 quartz=2 sanidine+3 fayalite+2 H2O. 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Experimental determination of the stability constants of NaSO4minus and NaB (OH)40 in hydrothermal solutions using a new high-temperature sodium-selective glass electrode - Implications for boron isotopic fractionation. Chemical Geology, 124, p. 253-265. +# 95rob/hem Robie R.A., and Hemingway B.S., 1995. Thermodynamic properties of minerals and related substances at 298.15 K and 1 Bar (105 Pascals) pressure and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 pp. +# 95sho Shock, E.L., 1995, Organic acids in hydrothermal solution: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures: Amer. Jour. Science, v. 295, pp. 496-580. +# 95sho/kor Shock, E.L., and Koretsky, C.M., 1995, Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures. Geochim. Cosmo. Acta, 59, pp. 1497-1532. +# 95sil/bid Silva R.J., Bidoglio G., Rand M.H, Robouch P.B., Wanner H., and Puigdomenech I., 1995. Chemical Thermodynamics Vol.2. Chemical Thermodynamics of Americium. NEA, Elsevier. +# 95tro Trotignon L. (1995) Critique et selection de donnees thermodynamiques en vue de modeliser les equilibres mineral-solution. Rapport annuel 1995 SESD95/49 +# 96abar/pal Baron D. and Palmer C. D., 1996a. Solubility of KFe3(CrO4)2(OH)6 at 4-35 C. Geochim. Cosmochim. Acta, 60, pp. 3815-3824. +# 96arc Archer D.G., 1996. Thermodynamic Properties of Synthetic Otavite, CdCO3(cr): Enthalpy Increment Measurements from 4.5 K to 350 K. J. Chem. Eng. Data, 41, p. 852 858. +# 96bbar/pal Baron D. and Palmer C. D. (1996b) Solubility of jarosite at 4-35 C. Geochim. Cosmochim. Acta 60, 185-195. +# 96bev/pui Beverskog, B., Puigdomenech, I., 1996. Revised pourbaix diagrams for iron at 25-300 C. Corros. Sci. 38, 2121-2135. +# 96bou Bourbon X., 1996. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques (Sodium, Potassium, cesium, Magnesium, Calcium, Strontium, Cobalt, Nickel, Paladium). ANDRA Report, CRP OHEM 96.001. +# 96fal/rea Falck W.E., Read D. and Thomas J.B., 1996. Chemval2: thermodynamic database EUR16897 EN +# 96gal/boll Gal J.Y., Bollingerb J.C., Tolosa H., and Gache N., 1996. Calcium carbonate solubility: a reappraisal of scale formation and inhibition. Talanta, 43, p. 1497 1509. +# 96gem GEMBOCHS, 1996, THERMODYNAMIC DATABASE: thermo.com.V8.R6.full, generated by GEMBOCHS.V2-Jewel.src.R6 03-dec-1996 16:55:04 +# 96hud/str Hudson Lamb D.L., Strydom C.A., and Potgieter J.H., 1996. The thermal dehydration of natural gypsum and pure calcium sulphate dihydrate (gypsum). Thermochimica Acta, 282/283, p. 483 492. +# 96kis/nav Kiseleva I., Navrotsky A., Belitskii I. A., and Fursenko B. A. (1996) Thermochemistry and phase equilibria in calcium zeolites. American Mineralogist 81(5-6), 658-667 +# 96pok/gou Pokrovski G., Gout R., Schott J., Zotov A. and Harrichoury J.C., 1996. Thermodynamic properties and stoichiometry of As (III) hydroxide complexes at hydrothermal conditions. Geochimica et Cosmochimica Acta, 60, 737-749 +# 96rou/hov Roux J. and Hovis G. L., 1996. Thermodynamic mixing models for muscovite-paragonite solutions based on solution calorimetric and phase equilibrium data. Journal of Petrology, 37, p. 1241-1254 +# 96su/har Su, C., and J.B. Harsh. 1996. Influence of soluble aluminosilicate complex formation on imogolite solubility determination. Geochim. Cosmochim. Acta 60:4275-4277. +# 97all/dol Allal K. M., Dolinger J.-C., and Martin G. (1997) Determination of thermodynamical data of calcium hydroxichloride. Revue de l'Institut Francais du Petrole 52(3), 361-368. +# 97apok/hel Pokrovskii V.A., and Helgeson H.C., 1997a. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: the system Al2O3 H2O KOH. Chemical Geology, 137, p. 221 242. +# 97asho/sas Shock, E.L., Sassani, D.C., Willis, M., and Sverjensky, D.A., 1997, Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes: Geochim. Cosmo. Acta, v. 61, no. 5, pp. 907-950. +# 97ben/dia Benezeth P., Diakonov I.I., Pokrovski G.S., Dandurand J.L., Schott J. and Khodakovsky I.L., 1997. Gallium speciation in aqueous solution. Experimental study and modelling: Part 2. Solubility of alpha-GaOOH in acidic solutions from 150 to 250 C and hydrolysis constants of gallium (III) to 300oC. Geochim. Cosmochim. Acta, 61, pp. 1345-1357 +# 97bon/hea Bond K. A., Heath T. G. and Tweed C. J., 1997. HATCHES: A Referenced Thermodynamic Database for Chemical Equilibrium Studies. Nirex Report NSS/R379 +# 97bpok/hel Pokrovskii V., and Helgeson H.C., 1997b. Calculation of the standard partial molal thermodynamic properties of KCl0 and activity coefficients of aqueous KC1 at temperatures and pressures to 1000 C and 5 kbar. Geochimica et Cosmochimica Acta, 61, p. 2175-2183. +# 97bsho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-426 +# 97coo/alb Coombs, D.S., Alberti, A., Armbruster, T., Artioli, G., Colella, C., Galli, E., Grice, J.D., Liebau, F., Mandarino, J.A., Minato, H., Nickel, E.H., Passaglia, E., Peacor, D.R., Quartieri, S., Rinaldi, R., Ross, M., Sheppard, R.A., Tillmanns, E., Vealini, G., 1997. Recommended nomenclature for zeolite minerals - report of the subcommittee on zeolites of the international mineralogical association, commission on new minerals and mineral names. Canadian Mineralogist, 35, 1571-1606. +# 97cro Cromieres L., 1997. Selection de donnees thermodynamiques le cadmium, le mercure et le bore, et evaluation de leur manche. Technical report Andra C.RP.AMAT.97.043 +# 97csho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266 +# 97dal/sho Dale, J.D., Shock, E.L., MacLeod, G., Aplin, A.C., and Larter, S.R., 1997, Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures: Geochim. Cosmo. Acta, v. 61, no. 19, pp. 4017-4024. +# 97got Gottschalk M. (1997) Internally consistent thermodynamic data set for rock forming minerals in the system SiO2-TiO2-Al2O3-Fe2O3-CaO-MgO-FeO-K2O-Na2O-H2O-CO2: an alternative approach. European Journal of Mineralogy, 9, p. 175-223. +# 97mcc/sho McCollom, T.M., and Shock, E.L., 1997, Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems: Geochim. Cosmo. Acta, v. 61, no. 20, pp. 4375-4391. +# 97pal/wes Palmer D.A., and Wesolowski D.J., 1997. Potentiometric measurements of the first hydrolysis quotient of magnesium(II) to 250 C and 5 molal ionic strength. J. Sol. Chem., 26, p. 217-232. +# 97rim Rimstidt D.J., 1997. Quartz solubility at low temperatures. Geochimica et Cosmochimica Acta, 61, p. 2553 2558. +# 97sho/sas Shock E.L., Sassani D.C., Willis M., and Sverjensky D.A., 1997. Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochim. Cosmo. Acta, 61, p. 907 950. +# 97smi/mar Smith R. M., Martell A. E., and Motekaitis R. J. (1997) NIST Critically Selected Stability Constants of Metal Complexes Database, Version 4.0. NIST Standard Reference Database 46. U.S. Department of Commerce +# 97sul/sew Suleimenov O.M., and Seward T.M., 1997. A spectrophotometric study of hydrogen sulphide ionisation in aqueous solutions to 350 C. Geochimica et Cosmochimica Acta, 61, p. 5187 5198. +# 97sve/sho Sverjensky, D.A., Shock, E.L., and Helgeson, H.C., 1997 Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb: Geochim. Cosmo. Acta, v. 61, No. 7, pp. 1359-1412. +# 97tag/zot Tagirov B. R., Zotov A. V. and Akinfiev N. N., 1997. Experimental study of dissociation of HCl from 350 to 500 C and from 500 to 2500 bars: Thermodynamic properties of HCl (aq). Geochimica et Cosmochimica Acta, 61, 4267-4280 +# 97tay Taylor H.F.W. , 1997 Cement Chemistry, 2nd. Ed., Thomas Telford, London. +# 98adia I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. II. Estimation of the surface and bulk thermodynamic properties of ordered and disordered maghemite (gamma-Fe2O3). Eur. J. Mineral., 10(1), 17-29. +# 98arc Archer D.G., 1998. Thermodynamic Properties of Import to Environmental Processes and Remediation. I. Previous Thermodynamic Property Values for Cadmium and Some of Its Compounds. Journal of Physical and Chemical Reference Data, 27, p. 915 +# 98bal/nor Ball J.W. and Nordstrom D.K., 1998. Critical evaluation and selection of standard state thermodynamic properties for chromium metal and its aqueous ions, hydrolysis species, oxides and hydroxides. J. Chem. Eng. Data 43, p. 895-918. +# 98bar/pal Baron D. and Palmer C. D., 1998. Solubility of KFe(CrO4)2-2H2O at 4-75 C. Appl. Geochem., 12, pp. 961-973. +# 98bdia I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. III. Surface and bulk thermodynamic properties of lepidocrocite (gamma-FeOOH) to 500 K. Eur. J. Mineral., 10(1), 31-41. +# 98bre/lin Brennan, E.W., Lindsay, W.L. (1998) Reduction and oxidation effect on the solubility and transformation of iron oxides, Soil Sci. Soc. Am. J. 62, 930-937 +# 98cha Chase, M.W.J., 1998. NIST-JANAF Thermochemical Tables, Journal of Physical Chemistry Reference Data, Vol. 9, 4th Edition. National Institute of Standards and Technology, Washington DC, 1951 pp. +# 98fel/dix Felmy A.R., Dixon D.A., Rustad J.R., Mason M.J. and Onishi L.M., 1998. The Hydrolysis and Carbonate Complexation of Strontium and Calcium in Aqueous Electrolytes: Use of Molecular Modeling Calculations in the Development of Aqueous Thermodynamic Models. J. Chem. Thermodynamics, 30, p. 1103-1120 +# 98gam/kon Gamsjager H., Konigsberger E., and Preis W., 1998. Solubilities of metal carbonates. Pure and Appl. Chem., 70, p. 1913 1920. +# 98gla/tyr Glasser, F. P., Tyrer, M., Quillin, K., Ross, D., Pedersen, J., Goldthorpe, K., Bennett, D., and Atkins, M., 1998, The chemistry of blended cements and backfills intended for use in radioactive waste disposal: Research and development Technical Report P98, UK Environment Agency, 332 p. +# 98hol/pow Holland T.J.B., and Powell R., 1998. An internally consistent thermodynamic data set for phases of petrological interest. Journal of Metamorphic Geology, 16, p. 309 343. +# 98kin King D. W. (1998) Role of Carbonate Speciation on the Oxidation Rate of Fe(II) in Aquatic Systems. Environ. Sci. Technol. 32(19), 2997-3003. +# 98mer/roc Mercy M.A., Rock P.A., Casey W.H., and Mokarram M.M., 1998. Gibbs energies of formation for hydrocerussite [Pb(OH)2.(PbCO3)2(s)] and hydrozincite {[Zn(OH)2]3.(ZnCO3)2(s)} at 298 K and 1 bar from electrochemical cell measurements. American Mineralogist, 83, p. 739-745. +# 98ply/zha Plyasunova N. V., Zhang Y., and Muhammed M. (1998) Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions. V. hydrolysis and hydroxo-complexes of Co2+ at 298.15 K. Hydrometallurgy 48(2), 153-169. +# 98pok/sch Pokrovski G.S. and Schott J., 1998. Thermodynamic properties of aqueous Ge(IV) hydroxide complexes from 25 to 350 C: Implications for the behavior of germanium and the Ge/Si ratio in hydrothermal fluids. Geochimica et Cosmochimica Acta, 62, 1631-1642 +# 98ras/eva RASMUSSEN G., EVANS B .W. and Kusmmn S.M. (1998): Low-temperature fayalite, greenalite, and minnesotaite from the Overlook gold deposit, Washington: phase relations in the system FeO-SiO2-H2O. Can. Mineral.36, 147-162 +# 98sal/pok Salvi S, Pokrovski G.S. and Schott J. 1998. Experimental investigation of aluminum-silica aqueous complexing at 300 C. Chemical Geology, 151, 51-67 +# 98sas/sho Sassani, D.C., and Shock, E.L., Solubility and Transport of Platinum-Group Elements in Supercritical fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266. +# 98sav Savage, D., 1998, Zeolite occurrence, stability and behaviour, in Maqarin, analogue study, Phase III, Smellie, J. A. T., editor, SKB Report TR 98-04, v. 1, p. 281-307. +# 98zie/jon Ziemniak S.E., Jones M.E. and Combs K.E.S. 1998. Solubility and phase behaviour of Cr(III) oxides in alkaline media at elevated temperatures. J. Solution Chemistry, Vol. 27, N 1, p.33-66. +# 99aki/zot Akinfiev N. and Zotov A., 1999. Thermodynamic description of equilibria in mixed fluids (H2O-non-polar gas) over a wide range of temperature (25-700 C) and pressure (1-5000 bars). Geochimica et Cosmochimica Acta, 63, 2025-2041 +# 99all Allison Geoscience Consultants, Inc., HydroGeoLogic, Inc., 1999, MINTEQA2/PRODEFA2, a geochemical assessment model for environmental systems: User manual supplement for version 4.0., U.S. Environmental Protection Agency, 76 p. +# 99bot/bro Bothe JV, Brown PW (1999) The stabilities of calcium arsenates at 23 C. J Hazard Mater B 69:197-207 +# 99dav/phi Davison W., Phillips N., and Tabner B. J. (1999) Soluble iron sulfide species in natural waters: Reappraisal of their stoichiometry and stability constants. Aquatic Sciences - Research Across Boundaries 61(1), 23-43. +# 99dia/sch Diakonov I.I., Schott J., Martin F., Harrichourry J.C. and Escalier J., 1999. Iron(III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe(OH)4-(aq) - Revised equation od state for the standard partial properties of ions and electrolytes. Geochimica et Cosmochimica Acta, Volume 63, Number 15, August 1999 , pp. 2247-2261(15) +# 99gra Grauer R., 1999. Solubility products of M(II) carbonates. Waste Management laboratory, PSI Bericht Nr. 99-04 January 1999 ISSN 1019-0643. +# 99kon/kon Konigsberger E., Konisberger L.C., and Gamsjager H., 1999. Low temperature thermodynamic model for the system Na2CO3 MgCO3 CaCO3 H2O. Geochimica et Cosmochimica Acta, 63, p. 3105-3119. +# 99lot/och Lothenbach B., Ochs M., Wanner H., and Yui M., 1999. Thermodynamic data for the speciation and solubility of Pd, Pb, Sn, Sb, Nb and Bi in aqueous solution. JNC TN8400 99 011. +# 99par/app Parkhurst D.L., and Appelo C.A.J., 1999. User's guide to Phreeqc (version 2)- a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculation. USGS WRI Report 99-4259, 312 pp. +# 99sav/sav Savenko V. S. and Savenko A. V. (1999) Solubility of cobalt(III) and the stability constant of the hydroxo complex Co(OH)30 in aqueous solution. Geochemistry International 37(4), 385-387. +# 99sch/bar Schoonen M.A.A, and Barnes H.L., 1988. An approximation of the second dissociation constant for H2S. Geochim. Cosmo. Acta, 52, p. 649-654. +# 99sch/nav Schoenitz, M., and Navrotsky, A., 1999, Enthalpy of Formation of Katoite Ca3Al2[(OH)4]3: Energetics of the Hydrogarnet Substitution. American Mineralogist, v. 84, p.389-391 +# 99wan/tes Wang F., and Tessier A., 1999. Cadmium Complexation with Bisulfide. Environ. Sci. Technol., 33, p. 4270 4277. +# 99yun/glu Yungman V.S., and Glusko V.P., 1999. Thermal constants of substances. Wiley, Begell House, New York. +# CODATA87 Garvin D., Parker V.B and White H.J., 1987. CODATA Series on Thermodynamic Properties, Hemisphere, Washington, DC. +# NIST46.4 NIST (1997) Critical stability constants of metal complexes database, NIST Standard Reference Database 46, v4.0. Website: http://www.nist.gov/srd/nist46.htm +# Piantone, pers. Comm.Piantone, pers. Comm., 2005 +# slop98 GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University. +# 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. +# 15bla/vie Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780. +# 17bbla Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p. +# 16bla Blanc P., (2016) Biomore WP1 progress report +# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 07pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA. +# 00pui Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96. +# 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451. +# 18nea NEA, 2018. Forthcoming TDB selection on cement minerals +# 18sig SIGARRR, 2018. Forthcoming results from the project. +# unp unpublished data +# 03ald/gan Alderighi, L., Gans, P., Midollini, S., Vacca, A., 2003. Co-ordination chemistry of the methylmercury(II) ion in aqueous solution: a thermodynamic investigation. Inorganica Chimica Acta 356, 8-18. +# 98cha/kru Chatterjee, N.D., Kruger, R., Haller, G., Olbricht, W., 1998. The Bayesian approach to an internally consistent thermodynamic database: theory, database, and generation of phase diagrams. Contributions to Mineralogy and Petrology 133, 149-168. +# 12coo/oli Cook, W.G., Olive, R.P., 2012. Pourbaix diagrams for the nickel-water system extended to high-subcritical and low-supercritical conditions. Corrosion Science 58, 284-290. +# 05gam/bug Gamsjager, H., Bugajski, J., Gajda, T., Lemire, R., 2005. Chemical Thermodynamics of Nickel. Elsevier Science. +# 04got Gottschalk, M., 2004. Thermodynamic Properties of Zoisite, Clinozoisite and Epidote. Reviews in Mineralogy and Geochemistry 56, 83-124. +# 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269. +# 10pal/gam Palmer, D.A., Gamsjager, H., 2010. Solubility measurements of crystalline beta-Ni(OH)2 in aqueous solution as a function of temperature and pH. Journal of Coordination Chemistry 63, 2888-2908. +# 97ply/wan Plyasunova, N.V., Wang, M., Zhang, Y., Muhammed, M., 1997. Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions II. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K. Hydrometallurgy 45, 37-51. +# 05pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Sjoberg, S., Wanner, H., 2005. Chemical speciation of environmentally significant heavy metals with inorganic ligands. Part 1: The Hg2+- Cl-, OH-, CO32-, SO42-, and PO43- aqueous systems (IUPAC Technical Report). Pure and Applied Chemistry 77, 739-800. +# 63sch/wid Schwarzenbach, G., Widmer, M., 1963. Die loslichkeit von metallsulfiden I. schwarzes quecksilbersulfid. Helvetica chimica acta 46, 2613-2628. +# 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258. +# 01sme/fra Smelik, E.A., Franz, G., Navrotsky, A., 2001. A calorimetric study of zoisite and clinozoisite solid solutions. American Mineralogist 86, 80-91. +# 13ste/ben Stefansson, A., Benezeth, P., Schott, J., 2013. Carbonic acid ionization and the stability of sodium bicarbonate and carbonate ion pairs to 200 C - A potentiometric and spectrophotometric study. Geochimica et Cosmochimica Acta 120, 600-611. +# 96stu/mor Stumm, W., Morgan, J.J., 1996. Aquatic chemistry: chemical equilibria and rates in natural waters. Wiley. +# 02wal/pre Wallner, H., Preis, W., Gamsjager, H., 2002. Solid-solute phase equilibria in aqueous solutions: XV [1]. Thermodynamic analysis of the solubility of nickel carbonates. Thermochimica acta 382, 289-296. +# 07gre/per Green, D., Perry, R., 2007. Perry's Chemical Engineers' Handbook, Eighth Edition. McGraw-Hill Education. +# 09hon Honerlage, B., 2009. CuF: lattice constants, in: Roessler, U. (Ed.), New Data and Updates for I-VII, III-V, III-VI and IV-VI Compounds. Springer Berlin Heidelberg, Berlin, Heidelberg, pp. 149-149. +# 96dia/sch Diakonov, I.I., Schott, J., Martin, F., Harrichourry, J.-C., Escalier, J., 1999. Iron (III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe (OH) 4minus(aq). Geochimica et Cosmochimica Acta 63, 2247-2261. +# 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. + +END diff --git a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat new file mode 100644 index 00000000..0e6c024f --- /dev/null +++ b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat @@ -0,0 +1,2754 @@ +# PSI/Nagra Thermochemical Database Version 12/07 LAST MOD. 11-JUN-2015 +# PSINA_110615_DAV_s.dat +# +# The documentation for this database is available on http://www.psi.ch/les/database. +# +# Change history ----------------------------------------------------------------------------------- +# PSINA_120110_DAV_s.dat +# 12-JAN-2010 : Added Becquerelite and Compreignacite to PSINA_060110_DAV_s.dat +# PSINA_050710_DAV_s.dat +# 05-JULY-2010: Added CmSCN+2 to PSINA_120110_DAV_s.dat +# 05-JULY-2010: Added NpO2SCN to PSINA_120110_DAV_s.dat +# PSINA_050710_rev_DAV_s.dat +# 14-FEB-2011 : Sn: Changed incorrect formula (for conversion from mass to mole units) and +# incorrect elemental gfw in PSINA_050710_DAV.dat and PSINA_050710_DAV_s.dat +# 14-FEB-2011 : Added NpSiO(OH)3+2 to PSINA_050710_DAV_s.dat +# 14-FEB-2011 : Added USiO4(s) to PSINA_050710_DAV_s.dat +# 20-FEB-2011 : corrected log_k for UO2(am,hyd) (from -1.5 to 1.5) in PSINA_050710_DAV.dat +# and PSINA_050710_DAV_s.dat +# PSINA_290714_DAV_s.dat +# 29-JUL-2014 : Added I(+5) to the SOLUTION_MASTER_SPECIES +# corrected log_k for I2 (wrong sign) +# corrected log_k for IO3- (from -122.0400 to -101.0900) +# changed some comments +# PSINA_110615_DAV_s.dat +# 11-JUN-2015: Changed references to PSI reports and added comment concerning documentation, +# deleted warning concerning use of database at temperatures other than 25°C +#--------------------------------------------------------------------------------------------------- +# +# ACTIVITY COEFFICIENTS: +# +# This version of the database uses the Davies equation for the calculation of activity coefficients. +# -gamma 0.00 0.00 for neutral species ensures that the activity coefficients +# are equal to one. +# +# TEMPERATURE: +# +# This version of the database only contains logK-data for 25°C +# +# DOCUMENTATION: +# +# NAGRA NTB 91-17: Pearson F.J., Berner U. (1992): Nagra Thermochemical Data Base I. Core Data, +# Nagra NTB 91-17. +# available for download at http://www.nagra.ch/de/downloadcenter.htm +# NAGRA NTB 91-18: Pearson F.J., Berner U., Hummel W. (1992): Nagra Thermochemical Data Base +# II. Supplemental Data, Nagra NTB 91-18. +# available for download at http://www.nagra.ch/de/downloadcenter.htm +# NAGRA NTB 02-16: Hummel W., Berner U., Curti E., Pearson F.J., Thoenen T. (2002): Nagra/PSI +# Chemical Thermodynamic Database 01/01, Nagra NTB 02-16. +# available for download at http://www.nagra.ch/de/downloadcenter.htm +# PSI Report 14-04: Thoenen T., Hummel W., Berner U., Curti E. (2014): The PSI/Nagra Chemical +# Thermodynamic Database 12/07, PSI Report 14-04. +# available for download at http://www.psi.ch/les/database +# +#--------------------------------------------------------------------------------------------------- +# +SOLUTION_MASTER_SPECIES +# +# ATOMIC WEIGHTS +# Naturally occurring elements: IUPAC 1993 Table 1 rounded to 0.001 +# Radioelements: Mass number of longest-lived isotope +# +# +# +# elemen species alk gfw_formula element_gfw atomic Disposition Source of data +# number PMATCHC +# +H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17 +H(0) H2 0.0 H # Ma(S) NAGRA NTB 91-17 +H(1) H+ -1.0 H # Ma(P) NAGRA NTB 91-17 +E e- 0.0 0.0 0.0 # Ma(P) NAGRA NTB 91-17 +O H2O 0.0 O 15.999 # 8 Ele NAGRA NTB 91-17 +O(0) O2 0.0 O # Ma(S) NAGRA NTB 91-17 +O(-2) H2O 0.0 O # Ma(P) NAGRA NTB 91-17 +Al Al+3 0.0 Al 26.982 # 13 Ele, Ma(P) NAGRA NTB 02-16 +Am Am+3 0.0 Am 243 # 95 Ele, Ma(P) PSI Report 14-04 +Am(3) Am+3 0.0 Am # PSI Report 14-04 +Am(5) AmO2+ 0.0 Am # PSI Report 14-04 +As HAsO4-2 0.0 As 74.922 # 33 Ele NAGRA NTB 91-17 +As(3) As(OH)3 0.0 As # Ma(S) NAGRA NTB 91-17 +As(5) HAsO4-2 1.0 As # Ma(P) NAGRA NTB 91-17 +B B(OH)3 0.0 B 10.812 # 5 Ma(P) NAGRA NTB 91-18 +Ba Ba+2 0.0 Ba 137.328 # 56 Ma(P) NAGRA NTB 91-17 +Br Br- 0.0 Br 79.904 # 35 Ma(P) NAGRA NTB 91-17 +C HCO3- 1.0 C 12.011 # 6 Ele NAGRA NTB 91-17 +C(+4) HCO3- 1.0 HCO3- # Ma(P) NAGRA NTB 91-17 +C(-4) CH4 0.0 CH4 # Ma(S) NAGRA NTB 91-17 +Alkalinity HCO3- 1.0 HCO3- 61.016 # NAGRA NTB 91-17 +Ca Ca+2 0.0 Ca 40.078 # 20 Ma(P) NAGRA NTB 91-17 +Cl Cl- 0.0 Cl 35.453 # 17 Ma(P) NAGRA NTB 91-17 +Cm Cm+3 0.0 Cm 247 # PSI Report 14-04 +Cs Cs+ 0.0 Cs 132.905 # 55 Ma(P) Master Species only +Eu Eu+3 0.0 Eu 151.966 # 63 Ele NAGRA NTB 02-16 +Eu(2) Eu+2 0.0 Eu # Ma(S) NAGRA NTB 02-16 +Eu(3) Eu+3 0.0 Eu # Ma(P) NAGRA NTB 02-16 +F F- 0.0 F 18.998 # 9 Ma(P) NAGRA NTB 91-17 +Fe Fe+2 0.0 Fe 55.845 # 26 Ele NAGRA NTB 91-18 +Fe(2) Fe+2 0.0 Fe # Ma(P) NAGRA NTB 91-18 +Fe(3) Fe+3 0.0 Fe # Ma(S) NAGRA NTB 91-18 +I I- 0.0 I 126.904 # 53 Ele NAGRA NTB 91-18 +I(-1) I- 0.0 I # Ma(P) NAGRA NTB 91-18 +I(0) I2 0.0 I # Ma(S) NAGRA NTB 91-18 +I(+5) IO3- 0.0 I # PSI Report 14-04 +K K+ 0.0 K 39.098 # 19 Ma(P) NAGRA NTB 91-17 +Li Li+ 0.0 Li 6.941 # 6 Ma(P) NAGRA NTB 91-17 +Mg Mg+2 0.0 Mg 24.305 # 12 Ma(P) NAGRA NTB 91-17 +Mn Mn+2 0.0 Mn 54.938 # 25 Ma(P) NAGRA NTB 91-18 +Mo MoO4-2 0.0 Mo 95.941 # 42 Ma(P) NAGRA NTB 91-18 +N NO3- 0.0 N 14.007 # 7 Ele NAGRA NTB 91-17 +N(-5) HCN 0.0 HCN # PSI Report 14-04 +N(-3) NH4+ 0.0 NH4 # Ma(S) NAGRA NTB 91-17 +N(-1) SCN- 0.0 SCN- # PSI Report 14-04 +N(0) N2 0.0 N2 # Ma(S) NAGRA NTB 91-17 +N(5) NO3- 0.0 NO3 # Ma(P) NAGRA NTB 91-17 +Na Na+ 0.0 Na 22.99 # 11 Ma(P) NAGRA NTB 91-17 +Nb NbO3- 0.0 Nb 92.906 # 41 Ma(P) NAGRA NTB 91-18 +Ni Ni+2 0.0 Ni 58.693 # 28 Ele, Ma(P) PSI Report 14-04 +Np NpO2+2 0.0 Np 237 # 93 Ele PSI Report 14-04 +Np(3) Np+3 0.0 Np # Ma(S) PSI Report 14-04 +Np(4) Np+4 0.0 Np # Ma(S) PSI Report 14-04 +Np(5) NpO2+ 0.0 Np # Ma(S) PSI Report 14-04 +Np(6) NpO2+2 0.0 Np # Ma(P) PSI Report 14-04 +P HPO4-2 1.0 P 30.974 # 15 Ma(P) NAGRA NTB 91-17 +Pd Pd+2 0.0 Pd 106.421 # 46 Ele, Ma(P) NAGRA NTB 02-16 +Pu PuO2+2 0.0 Pu 242 # 94 Ele PSI Report 14-04 +Pu(3) Pu+3 0.0 Pu # Ma(S) PSI Report 14-04 +Pu(4) Pu+4 0.0 Pu # Ma(S) PSI Report 14-04 +Pu(5) PuO2+ 0.0 Pu # Ma(S) PSI Report 14-04 +Pu(6) PuO2+2 0.0 Pu # Ma(P) PSI Report 14-04 +Ra Ra+2 0.0 Ra 226 # 88 Ele, Ma(P) NAGRA NTB 02-16 +S SO4-2 0.0 S 32.067 # 16 Ele NAGRA NTB 91-17 +S(-2) HS- 1.0 HS # Ma(S) NAGRA NTB 02-16 +S(2) S2O3-2 0.0 S2O3 # Ma(S) NAGRA NTB 91-18 +S(4) SO3-2 0.0 SO3 # Ma(S) NAGRA NTB 91-18 +S(6) SO4-2 0.0 SO4 # Ma(P) NAGRA NTB 91-18 +Se SeO3-2 0.0 Se 78.963 # 34 Ele PSI Report 14-04 +Se(4) SeO3-2 0.0 Se # Ma(P) PSI Report 14-04 +Se(-2) H2Se 0.0 Se # Ma(S) PSI Report 14-04 +Se(6) HSeO4- 0.0 Se # Ma(S) PSI Report 14-04 +Si Si(OH)4 0.0 Si 28.086 # 14 Ele, Ma(P) PSI Report 14-04 +Tn Tn+2 0.0 Tn 118.711 # 50 Ele, Ma(P) NAGRA NTB 02-16 +Sn Sn(OH)4 0.0 Sn 118.711 # Ma(P) NAGRA NTB 02-16 +Sr Sr+2 0.0 Sr 87.621 # 38 Ma(P) NAGRA NTB 91-17 +Tc TcO4- 0.0 Tc 98 # 43 Ele PSI Report 14-04 +Tc(7) TcO4- 0.0 TcO4 # Ma(P) PSI Report 14-04 +Tc(4) TcO(OH)2 -1.0 TcO(OH)2 # Ma(S) PSI Report 14-04 +Th Th+4 0.0 Th 232.038 # 90 Ele, Ma(P) PSI Report 14-04 +U UO2+2 0.0 U 238.029 # 92 Ele PSI Report 14-04 +U(4) U+4 0.0 U # Ma(S) PSI Report 14-04 +U(5) UO2+ 0.0 U # Ma(S) PSI Report 14-04 +U(6) UO2+2 0.0 UO2 # Ma(P) PSI Report 14-04 +Zr Zr+4 0.0 Zr 91.224 # 40 Ele, Ma(P) PSI Report 14-04 + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + +H+ = H+ + log_k 0.0 + +e- = e- + log_k 0.0 + -gamma 0.00 0.00 + +H2O = H2O + log_k 0.0 + -gamma 0.00 0.00 + +Al+3 = Al+3 + log_k 0.0 + +Am+3 = Am+3 + log_k 0.0 + +HAsO4-2 = HAsO4-2 + log_k 0.0 + +B(OH)3 = B(OH)3 + log_k 0.0 + -gamma 0.00 0.00 + +Ba+2 = Ba+2 + log_k 0.0 + +Br- = Br- + log_k 0.0 + +HCO3- = HCO3- + log_k 0.0 + +Ca+2 = Ca+2 + log_k 0.0 + +Cl- = Cl- + log_k 0.0 + +Cm+3 = Cm+3 + log_k 0.0 + +Cs+ = Cs+ + log_k 0.0 + +Eu+3 = Eu+3 + log_k 0.0 + +F- = F- + log_k 0.0 + +Fe+2 = Fe+2 + log_k 0.0 + +I- = I- + log_k 0.0 + +K+ = K+ + log_k 0.0 + +Li+ = Li+ + log_k 0.0 + +Mg+2 = Mg+2 + log_k 0.0 + +Mn+2 = Mn+2 + log_k 0.0 + +MoO4-2 = MoO4-2 + log_k 0.0 + +NO3- = NO3- + log_k 0.0 + +Na+ = Na+ + log_k 0.0 + +NbO3- = NbO3- + log_k 0.0 + +Ni+2 = Ni+2 + log_k 0.0 + +NpO2+2 = NpO2+2 + log_k 0.0 + +HPO4-2 = HPO4-2 + log_k 0.0 + +Pd+2 = Pd+2 + log_k 0.0 + +PuO2+2 = PuO2+2 + log_k 0.0 + +Ra+2 = Ra+2 + log_k 0.0 + +SO4-2 = SO4-2 + log_k 0.0 + +SeO3-2 = SeO3-2 + log_k 0.0 + +Si(OH)4 = Si(OH)4 + log_k 0.0 + -gamma 0.00 0.00 + +Tn+2 = Tn+2 + log_k 0.0 + +Sn(OH)4 = Sn(OH)4 + log_k 0.0 + -gamma 0.00 0.00 + +Sr+2 = Sr+2 + log_k 0.0 + +TcO4- = TcO4- + log_k 0.0 + +Th+4 = Th+4 + log_k 0.0 + +UO2+2 = UO2+2 + log_k 0.0 + +Zr+4 = Zr+4 + log_k 0.0 + + +# PMATCH SECONDARY MASTER SPECIES + +# Se Redox +############## + + +1.000SeO3-2 +1.000H2O -1.000H+ -2.000e- = HSeO4- + log_k -26.3000 + + +1.000SeO3-2 +8.000H+ +6.000e- -3.000H2O = H2Se + log_k 57.4000 + -gamma 0.00 0.00 + + +1.000HCN +1.000SeO3-2 +5.000H+ +4.000e- -3.000H2O = SeCN- + log_k 57.3000 + +# Tc Redox +############## + + +1.000TcO4- +4.000H+ +3.000e- -1.000H2O = TcO(OH)2 + log_k 29.4000 + -gamma 0.00 0.00 + +# Eu Redox +############## + + +1.000Eu+3 +1.000e- = Eu+2 + log_k -5.9200 + +# U Redox +############## + + +1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 + log_k 9.0380 + + +1.000UO2+2 +1.000e- = UO2+ + log_k 1.4840 + +# Np Redox +############## + + +1.000NpO2+2 +4.000H+ +3.000e- -2.000H2O = Np+3 + log_k 33.5000 + + +1.000NpO2+2 +4.000H+ +2.000e- -2.000H2O = Np+4 + log_k 29.8000 + + +1.000NpO2+2 +1.000e- = NpO2+ + log_k 19.5900 + +# Pu Redox +############## + + +1.000PuO2+2 +4.000H+ +3.000e- -2.000H2O = Pu+3 + log_k 50.9700 + + +1.000PuO2+2 +4.000H+ +2.000e- -2.000H2O = Pu+4 + log_k 33.2800 + + +1.000PuO2+2 +1.000e- = PuO2+ + log_k 15.8200 + +# Am Redox +############## + + +1.000Am+3 +2.000H2O -4.000H+ -2.000e- = AmO2+ + log_k -59.7000 + +# Rest Redox +############## + + +2.000H+ +2.000e- = H2 + log_k -3.1054 + -gamma 0.00 0.00 + + +2.000H2O -4.000H+ -4.000e- = O2 + log_k -85.9841 + -gamma 0.00 0.00 + + +1.000HAsO4-2 +4.000H+ +2.000e- -1.000H2O = As(OH)3 + log_k 28.4412 + -gamma 0.00 0.00 + + +1.000HCO3- +9.000H+ +8.000e- -3.000H2O = CH4 + log_k 27.8486 + -gamma 0.00 0.00 + + +2.000NO3- +12.000H+ +10.000e- -6.000H2O = N2 + log_k 207.2627 + -gamma 0.00 0.00 + + +1.000NO3- +10.000H+ +8.000e- -3.000H2O = NH4+ + log_k 119.1344 + + +2.000SO4-2 +10.000H+ +8.000e- -5.000H2O = S2O3-2 + log_k 38.0140 +# bug: log_k entered manually + + +1.000SO4-2 +2.000H+ +2.000e- -1.000H2O = SO3-2 + log_k -3.3970 +# bug: log_k entered manually + + +1.000SO4-2 +9.000H+ +8.000e- -4.000H2O = HS- + log_k 33.6900 + + +1.000Fe+2 -1.000e- = Fe+3 + log_k -13.0200 + + +2.000I- -2.000e- = I2 + log_k -20.9500 + -gamma 0.00 0.00 + + +0.500I2 +3.000H2O -6.000H+ -5.000e- = IO3- + log_k -101.0900 + ++13.000H+ +1.000CO3-2 +1.000NO3- +10.000e- -6.000H2O = HCN + log_k 117.3360 + -gamma 0.00 0.00 + + +1.000HCN +1.000HS- -2.000e- -2.000H+ = SCN- + log_k 5.9410 + +# Convenience +############# + + +1.000H2O -1.000H+ = OH- + log_k -13.9995 + + +1.000H+ -1.000H2O +1.000HCO3- = CO2 + log_k 6.3519 + -gamma 0.00 0.00 + + -1.000H+ +1.000HCO3- = CO3-2 + log_k -10.3289 + + +1.000HPO4-2 +2.000H+ = H3PO4 + log_k 9.3520 + -gamma 0.00 0.00 + + +1.000HPO4-2 +1.000H+ = H2PO4- + log_k 7.2120 + + +1.000HPO4-2 -1.000H+ = PO4-3 + log_k -12.3500 + + +1.000Si(OH)4 -1.000H+ = SiO(OH)3- + log_k -9.8100 + + +1.000Si(OH)4 -2.000H+ = SiO2(OH)2-2 + log_k -23.1400 + + +1.000Al+3 +4.000H2O -4.000H+ = Al(OH)4- + log_k -22.8791 + + +1.000NH4+ -1.000H+ = NH3 + log_k -9.2370 + -gamma 0.00 0.00 + + +1.000HCN -1.000H+ = CN- + log_k -9.2100 + + +1.000HAsO4-2 -1.000H+ = AsO4-3 + log_k -11.6030 + + +1.000HAsO4-2 +2.000H+ = H3AsO4 + log_k 9.0270 + -gamma 0.00 0.00 +# bug: log_k entered manually + +# Se(VI) RECOMMENDED DATA Convenience +######################################## + + +1.000HSeO4- -1.000H+ = SeO4-2 + log_k -1.7500 + +# Se(IV) RECOMMENDED DATA Convenience +######################################## + + +1.000SeO3-2 +1.000H+ = HSeO3- + log_k 8.3600 + +# Se(-II) RECOMMENDED DATA Convenience +######################################## + + +1.000H2Se -1.000H+ = HSe- + log_k -3.8500 + + +1.000HSe- -1.000H+ = Se-2 + log_k -14.9100 + +# PMATCH PRODUCT SPECIES + +# General RECOMMENDED DATA +############################ + + +1.000I- +1.000I2 = I3- + log_k 2.8700 + + +1.000H+ +1.000IO3- = HIO3 + log_k 0.7880 + -gamma 0.00 0.00 + + +1.000Al+3 +1.000F- = AlF+2 + log_k 7.0800 + + +1.000Al+3 +2.000F- = AlF2+ + log_k 12.7300 + + +1.000Al+3 +3.000F- = AlF3 + log_k 16.7800 + -gamma 0.00 0.00 + + +1.000Al+3 +4.000F- = AlF4- + log_k 19.2900 + + +1.000Al+3 +5.000F- = AlF5-2 + log_k 20.3000 + + +1.000Al+3 +6.000F- = AlF6-3 + log_k 20.3000 + + +1.000Al+3 +1.000H2O -1.000H+ = AlOH+2 + log_k -4.9572 + + +1.000Al+3 +2.000H2O -2.000H+ = Al(OH)2+ + log_k -10.5940 + + +1.000Al+3 +3.000H2O -3.000H+ = Al(OH)3 + log_k -16.4324 + -gamma 0.00 0.00 + + +1.000Al+3 +1.000SO4-2 = AlSO4+ + log_k 3.9000 + + +1.000Al+3 +2.000SO4-2 = Al(SO4)2- + log_k 5.9000 + + +1.000As(OH)3 +1.000H2O -1.000H+ = As(OH)4- + log_k -9.2320 +# bug: log_k entered manually + + +1.000B(OH)3 +1.000H2O -1.000H+ = B(OH)4- + log_k -9.2352 + + +1.000Ba+2 -1.000H+ +1.000HCO3- = BaCO3 + log_k -7.6157 + -gamma 0.00 0.00 + + +1.000Ba+2 +1.000HCO3- = BaHCO3+ + log_k 0.9816 + + +1.000Ba+2 +1.000H2O -1.000H+ = BaOH+ + log_k -13.4700 + + +1.000Ba+2 +1.000SO4-2 = BaSO4 + log_k 2.7000 + -gamma 0.00 0.00 + + +1.000Ca+2 -1.000H+ +1.000HCO3- = CaCO3 + log_k -7.1047 + -gamma 0.00 0.00 + + +1.000Ca+2 +1.000F- = CaF+ + log_k 0.9400 + + +1.000Ca+2 +1.000HCO3- = CaHCO3+ + log_k 1.1057 + + +1.000Ca+2 +1.000H2O -1.000H+ = CaOH+ + log_k -12.7800 + + +1.000Ca+2 +1.000SO4-2 = CaSO4 + log_k 2.3000 + -gamma 0.00 0.00 + + +2.000H2O -2.000H+ +1.000Fe+3 = Fe(OH)2+ + log_k -5.6700 + + +3.000H2O -3.000H+ +1.000Fe+3 = Fe(OH)3 + log_k -12.5600 + -gamma 0.00 0.00 + + +4.000H2O -4.000H+ +1.000Fe+3 = Fe(OH)4- + log_k -21.6000 + + +2.000SO4-2 +1.000Fe+3 = Fe(SO4)2- + log_k 5.3800 + + +2.000H2O -2.000H+ +2.000Fe+3 = Fe2(OH)2+4 + log_k -2.9500 + + +4.000H2O -4.000H+ +3.000Fe+3 = Fe3(OH)4+5 + log_k -6.3000 + + +1.000Fe+2 +1.000Cl- = FeCl+ + log_k 0.1400 + + +1.000Cl- +1.000Fe+3 = FeCl+2 + log_k 1.4800 + + +2.000Cl- +1.000Fe+3 = FeCl2+ + log_k 2.1300 + + +3.000Cl- +1.000Fe+3 = FeCl3 + log_k 1.1300 + -gamma 0.00 0.00 + + +1.000Fe+2 +1.000HCO3- -1.000H+ = FeCO3 + log_k -5.9490 + -gamma 0.00 0.00 + + +1.000Fe+2 +1.000F- = FeF+ + log_k 1.0000 + + +1.000F- +1.000Fe+3 = FeF+2 + log_k 6.2000 + + +2.000F- +1.000Fe+3 = FeF2+ + log_k 10.8000 + + +3.000F- +1.000Fe+3 = FeF3 + log_k 14.0000 + -gamma 0.00 0.00 + + +1.000Fe+2 +1.000HCO3- = FeHCO3+ + log_k 2.0000 + + +1.000Fe+2 +1.000H+ +1.000SO4-2 = FeHSO4+ + log_k 3.0680 + + +1.000H+ +1.000SO4-2 +1.000Fe+3 = FeHSO4+2 + log_k 4.4680 + + +1.000Fe+2 +1.000H2O -1.000H+ = FeOH+ + log_k -9.5000 + + +1.000H2O -1.000H+ +1.000Fe+3 = FeOH+2 + log_k -2.1900 + + +1.000SO4-2 +1.000Fe+3 = FeSO4+ + log_k 4.0400 + + +1.000Fe+2 +1.000SO4-2 = FeSO4 + log_k 2.2500 + -gamma 0.00 0.00 + + +1.000HAsO4-2 +1.000H+ = H2AsO4- + log_k 6.7640 +# bug: log_k entered manually + + +1.000H+ +1.000F- = HF + log_k 3.1760 + -gamma 0.00 0.00 + + +1.000H+ +2.000F- = HF2- + log_k 3.6200 + + +1.000H+ +1.000SO3-2 = HSO3- + log_k 7.2200 +# bug: log_k entered manually + + +1.000H+ +1.000SO4-2 = HSO4- + log_k 1.9878 + + +1.000K+ +1.000H2O -1.000H+ = KOH + log_k -14.4600 + -gamma 0.00 0.00 + + +1.000K+ +1.000SO4-2 = KSO4- + log_k 0.8500 + + +1.000Li+ +1.000H2O -1.000H+ = LiOH + log_k -13.6400 + -gamma 0.00 0.00 + + +1.000Li+ +1.000SO4-2 = LiSO4- + log_k 0.6400 + + +1.000HS- -1.000H+ = S-2 + log_k -19.0000 + + +1.000HS- +1.000H+ = H2S + log_k 6.9900 + -gamma 0.00 0.00 + + +1.000Mg+2 -1.000H+ +1.000HCO3- = MgCO3 + log_k -7.3492 + -gamma 0.00 0.00 + + +1.000Mg+2 +1.000F- = MgF+ + log_k 1.8200 + + +1.000Mg+2 +1.000HCO3- = MgHCO3+ + log_k 1.0682 + + +1.000Mg+2 +1.000H2O -1.000H+ = MgOH+ + log_k -11.4400 + + +1.000Mg+2 +1.000SO4-2 = MgSO4 + log_k 2.3700 + -gamma 0.00 0.00 + + +1.000Mn+2 +1.000Cl- = MnCl+ + log_k 0.6100 + + +1.000Mn+2 +2.000Cl- = MnCl2 + log_k 0.2500 + -gamma 0.00 0.00 + + +1.000Mn+2 +3.000Cl- = MnCl3- + log_k -0.3100 + + +1.000Mn+2 +1.000HCO3- -1.000H+ = MnCO3 + log_k -5.4290 + -gamma 0.00 0.00 + + +1.000Mn+2 +1.000F- = MnF+ + log_k 0.8400 + + +1.000Mn+2 +1.000HCO3- = MnHCO3+ + log_k 1.9500 + + +1.000Mn+2 +1.000H2O -1.000H+ = MnOH+ + log_k -10.5900 + + +1.000Mn+2 +1.000SO4-2 = MnSO4 + log_k 2.2500 + -gamma 0.00 0.00 + + +1.000Na+ -1.000H+ +1.000HCO3- = NaCO3- + log_k -9.0590 + + +1.000Na+ +1.000F- = NaF + log_k -0.2400 + -gamma 0.00 0.00 + + +1.000Na+ +1.000HCO3- = NaHCO3 + log_k -0.2500 + -gamma 0.00 0.00 + + +1.000Na+ +1.000H2O -1.000H+ = NaOH + log_k -14.1800 + -gamma 0.00 0.00 + + +1.000Na+ +1.000SO4-2 = NaSO4- + log_k 0.7000 + + +1.000NbO3- +2.000H+ +1.000H2O = Nb(OH)4+ + log_k 6.8955 + + +1.000NbO3- +1.000H+ +2.000H2O = Nb(OH)5 + log_k 7.3440 + -gamma 0.00 0.00 + + +1.000Sr+2 -1.000H+ +1.000HCO3- = SrCO3 + log_k -7.5238 + -gamma 0.00 0.00 + + +1.000Sr+2 +1.000HCO3- = SrHCO3+ + log_k 1.1846 + + +1.000Sr+2 +1.000H2O -1.000H+ = SrOH+ + log_k -13.2900 + + +1.000Sr+2 +1.000SO4-2 = SrSO4 + log_k 2.2900 + -gamma 0.00 0.00 + +# Si(IV) RECOMMENDED DATA +############################ + + +1.000Ca+2 +1.000SiO(OH)3- = CaSiO(OH)3+ + log_k 1.2000 + + +1.000Ca+2 +1.000SiO2(OH)2-2 = CaSiO2(OH)2 + log_k 4.6000 + -gamma 0.00 0.00 + + +1.000Mg+2 +1.000SiO(OH)3- = MgSiO(OH)3+ + log_k 1.5000 + + +1.000Mg+2 +1.000SiO2(OH)2-2 = MgSiO2(OH)2 + log_k 5.7000 + -gamma 0.00 0.00 + + +1.000Al+3 +1.000SiO(OH)3- = AlSiO(OH)3+2 + log_k 7.4000 + + +1.000Fe+3 +1.000SiO(OH)3- = FeSiO(OH)3+2 + log_k 9.7000 + + +4.000Si(OH)4 -4.000H+ -4.000H2O = Si4O8(OH)4-4 + log_k -36.3000 + +# Si(IV) SUPPLEMENTAL DATA +# ========================== + + +1.000Al(OH)4- +1.000SiO2(OH)2-2 -1.000H2O = AlSiO3(OH)4-3 + log_k 0.5300 + +# Ni(II) RECOMMENDED DATA +############################ + + +1.000Ni+2 +1.000H2O -1.000H+ = NiOH+ + log_k -9.5400 + + +1.000Ni+2 +3.000H2O -3.000H+ = Ni(OH)3- + log_k -29.2000 + + +2.000Ni+2 +1.000H2O -1.000H+ = Ni2OH+3 + log_k -10.6000 + + +4.000Ni+2 +4.000H2O -4.000H+ = Ni4(OH)4+4 + log_k -27.5200 + + +1.000Ni+2 +1.000F- = NiF+ + log_k 1.4300 + + +1.000Ni+2 +1.000Cl- = NiCl+ + log_k 0.0800 + + +1.000Ni+2 +1.000SO4-2 = NiSO4 + log_k 2.3500 + -gamma 0.00 0.00 + + +1.000Ni+2 +1.000NO3- = NiNO3+ + log_k 0.5000 + + +1.000Ni+2 +1.000HPO4-2 = NiHPO4 + log_k 3.0500 + -gamma 0.00 0.00 + + +1.000Ni+2 +1.000CO3-2 = NiCO3 + log_k 4.2000 + -gamma 0.00 0.00 + + +1.000Ni+2 +1.000HS- = NiHS+ + log_k 5.5000 + + +1.000Ni+2 +2.000HS- = Ni(HS)2 + log_k 11.1000 + -gamma 0.00 0.00 + + +1.000Ni+2 +1.000HAsO4-2 = NiHAsO4 + log_k 2.9000 + -gamma 0.00 0.00 + + +1.000Ni+2 +4.000CN- = Ni(CN)4-2 + log_k 30.2000 + + +1.000Ni+2 +5.000CN- = Ni(CN)5-3 + log_k 28.5000 + + +1.000Ni+2 +1.000SCN- = NiSCN+ + log_k 1.8100 + + +1.000Ni+2 +2.000SCN- = Ni(SCN)2 + log_k 2.6900 + -gamma 0.00 0.00 + + +1.000Ni+2 +3.000SCN- = Ni(SCN)3- + log_k 3.0200 + +# Ni(II) SUPPLEMENTAL DATA +# ========================== + + +1.000Ni+2 +2.000H2O -2.000H+ = Ni(OH)2 + log_k -18.0000 + -gamma 0.00 0.00 + + +1.000Ni+2 +1.000NH3 = NiNH3+2 + log_k 2.7000 + + +1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 + log_k 4.9000 + + +1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 + log_k 6.5000 + + +1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 + log_k 7.6000 + + +1.000Ni+2 +5.000NH3 = Ni(NH3)5+2 + log_k 8.3000 + + +1.000Ni+2 +6.000NH3 = Ni(NH3)6+2 + log_k 8.2000 + + +1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 + log_k 6.0000 + + +1.000Ni+2 +1.000HCO3- = NiHCO3+ + log_k 1.0000 + + +1.000Ni+2 +1.000SiO(OH)3- = NiSiO(OH)3+ + log_k 6.3000 + +# Se(0|-II) RECOMMENDED DATA +############################ + + +2.000Se-2 -2.000e- = Se2-2 + log_k 25.3200 + + +3.000Se-2 -4.000e- = Se3-2 + log_k 49.9700 + + +4.000Se-2 -6.000e- = Se4-2 + log_k 73.0200 + +# Se(0) RECOMMENDED DATA +############################ + + +1.000Ni+2 +1.000SeCN- = NiSeCN+ + log_k 1.7700 + + +1.000Ni+2 +2.000SeCN- = Ni(SeCN)2 + log_k 2.2400 + -gamma 0.00 0.00 + +# Se(IV) RECOMMENDED DATA +############################ + + +1.000HSeO3- +1.000H+ = H2SeO3 + log_k 2.6400 + -gamma 0.00 0.00 + + +1.000Fe+3 +1.000SeO3-2 = FeSeO3+ + log_k 11.1500 + +# Se(VI) RECOMMENDED DATA +############################ + + +1.000Ni+2 +1.000SeO4-2 = NiSeO4 + log_k 2.6700 + -gamma 0.00 0.00 + + +1.000Mn+2 +1.000SeO4-2 = MnSeO4 + log_k 2.4300 + -gamma 0.00 0.00 + + +1.000UO2+2 +1.000SeO4-2 = UO2SeO4 + log_k 2.7400 + -gamma 0.00 0.00 + + +1.000Ca+2 +1.000SeO4-2 = CaSeO4 + log_k 2.0000 + -gamma 0.00 0.00 + +# Se(VI) SUPPLEMENTAL DATA +# ========================== + + +1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.1000 + + +1.000Mg+2 +1.000SeO4-2 = MgSeO4 + log_k 2.2000 + -gamma 0.00 0.00 + +# Zr(IV) RECOMMENDED DATA +############################ + + +1.000Zr+4 +1.000H2O -1.000H+ = ZrOH+3 + log_k 0.3200 + + +1.000Zr+4 +4.000H2O -4.000H+ = Zr(OH)4 + log_k -2.1900 + -gamma 0.00 0.00 + + +1.000Zr+4 +2.000F- = ZrF2+2 + log_k 18.5500 + + +1.000Zr+4 +3.000F- = ZrF3+ + log_k 24.7200 + + +1.000Zr+4 +4.000F- = ZrF4 + log_k 30.1100 + -gamma 0.00 0.00 + + +1.000Zr+4 +1.000SO4-2 = ZrSO4+2 + log_k 7.0400 + + +1.000Zr+4 +6.000F- = ZrF6-2 + log_k 38.1100 + + +1.000Zr+4 +1.000F- = ZrF+3 + log_k 10.1200 + + +1.000Zr+4 +5.000F- = ZrF5- + log_k 34.6000 + + +1.000Zr+4 +1.000Cl- = ZrCl+3 + log_k 1.5900 + + +1.000Zr+4 +2.000Cl- = ZrCl2+2 + log_k 2.1700 + + +1.000Zr+4 +2.000SO4-2 = Zr(SO4)2 + log_k 11.5400 + -gamma 0.00 0.00 + + +1.000Zr+4 +3.000SO4-2 = Zr(SO4)3-2 + log_k 14.3000 + + +1.000Zr+4 +1.000NO3- = ZrNO3+3 + log_k 1.5900 + + +1.000Zr+4 +2.000NO3- = Zr(NO3)2+2 + log_k 2.6400 + + +1.000Zr+4 +4.000CO3-2 = Zr(CO3)4-4 + log_k 42.9000 + + +1.000Zr+4 +2.000H2O -2.000H+ = Zr(OH)2+2 + log_k 0.9800 + + +1.000Zr+4 +6.000H2O -6.000H+ = Zr(OH)6-2 + log_k -29.0000 + + +3.000Zr+4 +4.000H2O -4.000H+ = Zr3(OH)4+8 + log_k 0.4000 + + +3.000Zr+4 +9.000H2O -9.000H+ = Zr3(OH)9+3 + log_k 12.1900 + + +4.000Zr+4 +15.000H2O -15.000H+ = Zr4(OH)15+ + log_k 12.5800 + + +4.000Zr+4 +16.000H2O -16.000H+ = Zr4(OH)16 + log_k 8.3900 + -gamma 0.00 0.00 + + +4.000Zr+4 +8.000H2O -8.000H+ = Zr4(OH)8+8 + log_k 6.5200 + + +2.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = Ca2Zr(OH)6+2 + log_k -22.6000 + + +3.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = Ca3Zr(OH)6+4 + log_k -23.2000 + +# Zr(IV) SUPPLEMENTAL DATA +# ========================== + + +1.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = CaZr(OH)6 + log_k -24.6000 + -gamma 0.00 0.00 + +# Tc(IV) RECOMMENDED DATA +############################ + + +1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 + log_k 4.0000 + + +1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ + log_k 2.5000 + + +1.000TcO(OH)2 +1.000H2O -1.000H+ = TcO(OH)3- + log_k -10.9000 + + +1.000TcO(OH)2 +1.000CO3-2 +2.000H+ -1.000H2O = TcCO3(OH)2 + log_k 19.3000 + -gamma 0.00 0.00 + + +1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3- + log_k 11.0000 + +# Pd(II) RECOMMENDED DATA +############################ + + +1.000Pd+2 +1.000Cl- = PdCl+ + log_k 5.1000 + + +1.000Pd+2 +2.000Cl- = PdCl2 + log_k 8.3000 + -gamma 0.00 0.00 + + +1.000Pd+2 +3.000Cl- = PdCl3- + log_k 10.9000 + + +1.000Pd+2 +4.000Cl- = PdCl4-2 + log_k 11.7000 + + +1.000Pd+2 +1.000NH3 = PdNH3+2 + log_k 9.6000 + + +1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 + log_k 18.5000 + + +1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 + log_k 26.0000 + + +1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 + log_k 32.8000 + + +1.000Pd+2 -2.000H+ +2.000H2O = Pd(OH)2 + log_k -4.0000 + -gamma 0.00 0.00 + + +1.000Pd+2 -3.000H+ +3.000H2O = Pd(OH)3- + log_k -15.5000 + + +1.000Pd+2 +3.000Cl- +1.000H2O -1.000H+ = PdCl3OH-2 + log_k 2.5000 + + +1.000Pd+2 +2.000Cl- +2.000H2O -2.000H+ = PdCl2(OH)2-2 + log_k -7.0000 + +# Tn(II) RECOMMENDED DATA +############################ + + +1.000Tn+2 +1.000H2O -1.000H+ = TnOH+ + log_k -3.8000 + + +1.000Tn+2 +3.000H2O -3.000H+ = Tn(OH)3- + log_k -17.5000 + + +3.000Tn+2 +4.000H2O -4.000H+ = Tn3(OH)4+2 + log_k -5.6000 + + +1.000Tn+2 +1.000Cl- = TnCl+ + log_k 1.7000 + + +1.000Tn+2 +3.000Cl- = TnCl3- + log_k 2.1000 + + +1.000Tn+2 +1.000F- = TnF+ + log_k 5.0000 + + +1.000Tn+2 +2.000H2O -2.000H+ = Tn(OH)2 + log_k -7.7000 + -gamma 0.00 0.00 + + +1.000Tn+2 +1.000SO4-2 = TnSO4 + log_k 2.6000 + -gamma 0.00 0.00 + + +1.000Tn+2 +1.000H2O +1.000Cl- -1.000H+ = TnOHCl + log_k -3.1000 + -gamma 0.00 0.00 + + +1.000Tn+2 +2.000Cl- = TnCl2 + log_k 2.3600 + -gamma 0.00 0.00 + +# Sn(IV) RECOMMENDED DATA +############################ + + +1.000Sn(OH)4 +1.000H2O -1.000H+ = Sn(OH)5- + log_k -8.0000 + + +1.000Sn(OH)4 +2.000H2O -2.000H+ = Sn(OH)6-2 + log_k -18.4000 + +# Ra(II) RECOMMENDED DATA +############################ + + +1.000Ra+2 +1.000OH- = RaOH+ + log_k 0.5000 + + +1.000Ra+2 +1.000Cl- = RaCl+ + log_k -0.1000 + + +1.000Ra+2 +1.000CO3-2 = RaCO3 + log_k 2.5000 + -gamma 0.00 0.00 + + +1.000Ra+2 +1.000SO4-2 = RaSO4 + log_k 2.7500 + -gamma 0.00 0.00 + +# Eu(III) RECOMMENDED DATA +############################ + + +1.000Eu+3 +1.000H2O -1.000H+ = EuOH+2 + log_k -7.6400 + + +1.000Eu+3 +2.000H2O -2.000H+ = Eu(OH)2+ + log_k -15.1000 + + +1.000Eu+3 +3.000H2O -3.000H+ = Eu(OH)3 + log_k -23.7000 + -gamma 0.00 0.00 + + +1.000Eu+3 +4.000H2O -4.000H+ = Eu(OH)4- + log_k -36.2000 + + +1.000Eu+3 +1.000CO3-2 = EuCO3+ + log_k 8.1000 + + +1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- + log_k 12.1000 + + +1.000Eu+3 +1.000SO4-2 = EuSO4+ + log_k 3.9500 + + +1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- + log_k 5.7000 + + +1.000Eu+3 +1.000F- = EuF+2 + log_k 3.8000 + + +1.000Eu+3 +2.000F- = EuF2+ + log_k 6.5000 + + +1.000Eu+3 +1.000Cl- = EuCl+2 + log_k 1.1000 + + +1.000Eu+3 +2.000Cl- = EuCl2+ + log_k 1.5000 + + +1.000Eu+3 +1.000SiO(OH)3- = EuSiO(OH)3+2 + log_k 8.1000 + +# Th(IV) RECOMMENDED DATA +############################ + + +1.000Th+4 +1.000H2O -1.000H+ = ThOH+3 + log_k -2.5000 + + +1.000Th+4 +4.000H2O -4.000H+ = Th(OH)4 + log_k -17.4000 + -gamma 0.00 0.00 + + +1.000Th+4 +1.000F- = ThF+3 + log_k 8.8700 + + +1.000Th+4 +2.000F- = ThF2+2 + log_k 15.6300 + + +1.000Th+4 +3.000F- = ThF3+ + log_k 20.6700 + + +1.000Th+4 +4.000F- = ThF4 + log_k 25.5800 + -gamma 0.00 0.00 + + +1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 + log_k 31.0000 + + +1.000Th+4 +2.000SO4-2 = Th(SO4)2 + log_k 9.6900 + -gamma 0.00 0.00 + + +1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 + log_k 10.7480 + + +1.000Th+4 +2.000H2O -2.000H+ = Th(OH)2+2 + log_k -6.2000 + + +2.000Th+4 +2.000H2O -2.000H+ = Th2(OH)2+6 + log_k -5.9000 + + +2.000Th+4 +3.000H2O -3.000H+ = Th2(OH)3+5 + log_k -6.8000 + + +4.000Th+4 +8.000H2O -8.000H+ = Th4(OH)8+8 + log_k -20.4000 + + +4.000Th+4 +12.000H2O -12.000H+ = Th4(OH)12+4 + log_k -26.6000 + + +6.000Th+4 +14.000H2O -14.000H+ = Th6(OH)14+10 + log_k -36.8000 + + +6.000Th+4 +15.000H2O -15.000H+ = Th6(OH)15+9 + log_k -36.8000 + + +1.000Th+4 +1.000Cl- = ThCl+3 + log_k 1.7000 + + +1.000Th+4 +1.000IO3- = ThIO3+3 + log_k 4.1400 + + +1.000Th+4 +2.000IO3- = Th(IO3)2+2 + log_k 6.9700 + + +1.000Th+4 +3.000IO3- = Th(IO3)3+ + log_k 9.8700 + + +1.000Th+4 +1.000SO4-2 = ThSO4+2 + log_k 6.1700 + + +1.000Th+4 +1.000NO3- = ThNO3+3 + log_k 1.3000 + + +1.000Th+4 +2.000NO3- = Th(NO3)2+2 + log_k 2.3000 + + +1.000Th+4 +1.000H3PO4 -1.000H+ = ThH2PO4+3 + log_k 3.4500 + + +1.000Th+4 +1.000H3PO4 = ThH3PO4+4 + log_k 1.8900 + + +1.000Th+4 +2.000H3PO4 -2.000H+ = Th(H2PO4)2+2 + log_k 6.2000 + + +1.000Th+4 +2.000H3PO4 -1.000H+ = Th(H3PO4)(H2PO4)+3 + log_k 5.4200 + + +1.000Th+4 +1.000OH- +4.000CO3-2 = ThOH(CO3)4-5 + log_k 35.6000 + + +1.000Th+4 +2.000OH- +2.000CO3-2 = Th(OH)2(CO3)2-2 + log_k 36.8000 + + +1.000Th+4 +4.000OH- +1.000CO3-2 = Th(OH)4CO3-2 + log_k 40.4000 + + +1.000Th+4 +1.000SCN- = ThSCN+3 + log_k 2.0000 + + +1.000Th+4 +2.000SCN- = Th(SCN)2+2 + log_k 3.4000 + + +4.000Ca+2 +1.000Th+4 +8.000H2O -8.000H+ = Ca4Th(OH)8+4 + log_k -62.4000 + +# Th(IV) SUPPLEMENTAL DATA +# ========================== + + +1.000Th+4 +6.000F- = ThF6-2 + log_k 29.2300 + + +1.000Th+4 +2.000OH- +1.000CO3-2 = Th(OH)2CO3 + log_k 30.5000 + -gamma 0.00 0.00 + + +1.000Th+4 +3.000OH- +1.000CO3-2 = Th(OH)3CO3- + log_k 38.3000 + + +1.000Th+4 +3.000Si(OH)4 +3.000H2O -6.000H+ = Th(OH)3(SiO(OH)3)3-2 + log_k -27.8000 + +# U(IV) RECOMMENDED DATA +############################ + + +1.000U+4 +1.000H2O -1.000H+ = UOH+3 + log_k -0.5400 + + +1.000U+4 +4.000H2O -4.000H+ = U(OH)4 + log_k -10.0000 + -gamma 0.00 0.00 + + +1.000U+4 +1.000F- = UF+3 + log_k 9.4200 + + +1.000U+4 +2.000F- = UF2+2 + log_k 16.5600 + + +1.000U+4 +3.000F- = UF3+ + log_k 21.8900 + + +1.000U+4 +4.000F- = UF4 + log_k 26.3400 + -gamma 0.00 0.00 + + +1.000U+4 +5.000F- = UF5- + log_k 27.7300 + + +1.000U+4 +6.000F- = UF6-2 + log_k 29.8000 + + +1.000U+4 +1.000Cl- = UCl+3 + log_k 1.7200 + + +1.000U+4 +1.000SO4-2 = USO4+2 + log_k 6.5800 + + +1.000U+4 +2.000SO4-2 = U(SO4)2 + log_k 10.5100 + -gamma 0.00 0.00 + + +1.000U+4 +1.000NO3- = UNO3+3 + log_k 1.4700 + + +1.000U+4 +2.000NO3- = U(NO3)2+2 + log_k 2.3000 + + +1.000U+4 +4.000CO3-2 = U(CO3)4-4 + log_k 35.2200 + + +1.000U+4 +5.000CO3-2 = U(CO3)5-6 + log_k 34.1000 + + +1.000U+4 +1.000I- = UI+3 + log_k 1.2500 + + +1.000U+4 +1.000SCN- = USCN+3 + log_k 2.9700 + + +1.000U+4 +2.000SCN- = U(SCN)2+2 + log_k 4.2600 + +# U(IV) SUPPLEMENTAL DATA +# ========================== + + +1.000U+4 +2.000H2O -2.000H+ = U(OH)2+2 + log_k -1.1000 + + +1.000U+4 +3.000H2O -3.000H+ = U(OH)3+ + log_k -4.7000 + + +1.000U+4 +1.000CO3-2 +3.000H2O -3.000H+ = UCO3(OH)3- + log_k 4.0000 + +# U(V) RECOMMENDED DATA +############################ + + +1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 + log_k 6.9500 + +# U(VI) RECOMMENDED DATA +############################ + + +1.000UO2+2 +1.000H2O -1.000H+ = UO2OH+ + log_k -5.2500 + + +1.000UO2+2 +2.000H2O -2.000H+ = UO2(OH)2 + log_k -12.1500 + -gamma 0.00 0.00 + + +1.000UO2+2 +3.000H2O -3.000H+ = UO2(OH)3- + log_k -20.2500 + + +1.000UO2+2 +4.000H2O -4.000H+ = UO2(OH)4-2 + log_k -32.4000 + + +2.000UO2+2 +1.000H2O -1.000H+ = (UO2)2OH+3 + log_k -2.7000 + + +2.000UO2+2 +2.000H2O -2.000H+ = (UO2)2(OH)2+2 + log_k -5.6200 + + +3.000UO2+2 +4.000H2O -4.000H+ = (UO2)3(OH)4+2 + log_k -11.9000 + + +3.000UO2+2 +5.000H2O -5.000H+ = (UO2)3(OH)5+ + log_k -15.5500 + + +3.000UO2+2 +7.000H2O -7.000H+ = (UO2)3(OH)7- + log_k -32.2000 + + +4.000UO2+2 +7.000H2O -7.000H+ = (UO2)4(OH)7+ + log_k -21.9000 + + +1.000UO2+2 +1.000F- = UO2F+ + log_k 5.1600 + + +1.000UO2+2 +2.000F- = UO2F2 + log_k 8.8300 + -gamma 0.00 0.00 + + +1.000UO2+2 +3.000F- = UO2F3- + log_k 10.9000 + + +1.000UO2+2 +4.000F- = UO2F4-2 + log_k 11.8400 + + +1.000UO2+2 +1.000Cl- = UO2Cl+ + log_k 0.1700 + + +1.000UO2+2 +2.000Cl- = UO2Cl2 + log_k -1.1000 + -gamma 0.00 0.00 + + +1.000UO2+2 +1.000SO4-2 = UO2SO4 + log_k 3.1500 + -gamma 0.00 0.00 + + +1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 + log_k 4.1400 + + +1.000UO2+2 +1.000NO3- = UO2NO3+ + log_k 0.3000 + + +1.000UO2+2 +1.000PO4-3 = UO2PO4- + log_k 13.2300 + + +1.000UO2+2 +1.000HPO4-2 = UO2HPO4 + log_k 7.2400 + -gamma 0.00 0.00 + + +1.000UO2+2 +1.000H3PO4 -1.000H+ = UO2H2PO4+ + log_k 1.1200 + + +1.000UO2+2 +1.000H3PO4 = UO2H3PO4+2 + log_k 0.7600 + + +1.000UO2+2 +2.000H3PO4 -2.000H+ = UO2(H2PO4)2 + log_k 0.6400 + -gamma 0.00 0.00 + + +1.000UO2+2 +1.000CO3-2 = UO2CO3 + log_k 9.9400 + -gamma 0.00 0.00 + + +1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 + log_k 16.6100 + + +1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 + log_k 21.8400 + + +3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54.0000 + + +2.000UO2+2 +3.000H2O -3.000H+ +1.000CO3-2 = (UO2)2CO3(OH)3- + log_k -0.8600 + + +1.000UO2+2 +2.000H3PO4 -1.000H+ = UO2H2PO4H3PO4+ + log_k 1.6500 + + +3.000UO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (UO2)3O(OH)2HCO3+ + log_k 0.6600 + + +1.000UO2+2 +1.000IO3- = UO2IO3+ + log_k 2.0000 + + +1.000UO2+2 +2.000IO3- = UO2(IO3)2 + log_k 3.5900 + -gamma 0.00 0.00 + + +1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 + log_k 3.0200 + + +1.000UO2+2 +1.000HAsO4-2 = UO2HAsO4 + log_k 7.1600 + -gamma 0.00 0.00 + + +1.000UO2+2 +1.000H3AsO4 -1.000H+ = UO2H2AsO4+ + log_k 1.3400 + + +1.000UO2+2 +2.000H3AsO4 -2.000H+ = UO2(H2AsO4)2 + log_k 0.2900 + -gamma 0.00 0.00 + + +1.000UO2+2 +1.000CO3-2 +1.000F- = UO2CO3F- + log_k 13.7500 + + +1.000UO2+2 +1.000CO3-2 +2.000F- = UO2CO3F2-2 + log_k 15.5700 + + +1.000UO2+2 +1.000CO3-2 +3.000F- = UO2CO3F3-3 + log_k 16.3800 + + +1.000UO2+2 +1.000SiO(OH)3- = UO2SiO(OH)3+ + log_k 7.8000 + + +1.000UO2+2 +1.000SCN- = UO2SCN+ + log_k 1.4000 + + +1.000UO2+2 +2.000SCN- = UO2(SCN)2 + log_k 1.2400 + -gamma 0.00 0.00 + + +1.000UO2+2 +3.000SCN- = UO2(SCN)3- + log_k 2.1000 + +# U(VI) SUPPLEMENTAL DATA +# ========================== + + +1.000Mg+2 +1.000UO2+2 +3.000CO3-2 = MgUO2(CO3)3-2 + log_k 26.1100 + + +1.000Ca+2 +1.000UO2+2 +3.000CO3-2 = CaUO2(CO3)3-2 + log_k 27.1800 + + +2.000Ca+2 +1.000UO2+2 +3.000CO3-2 = Ca2UO2(CO3)3 + log_k 29.2200 + -gamma 0.00 0.00 + + +1.000Sr+2 +1.000UO2+2 +3.000CO3-2 = SrUO2(CO3)3-2 + log_k 26.8600 + + +1.000Ba+2 +1.000UO2+2 +3.000CO3-2 = BaUO2(CO3)3-2 + log_k 26.6800 + + +2.000Ba+2 +1.000UO2+2 +3.000CO3-2 = Ba2UO2(CO3)3 + log_k 29.7500 + -gamma 0.00 0.00 + +# Np(III) RECOMMENDED DATA +############################ + + +1.000Np+3 +1.000H2O -1.000H+ = NpOH+2 + log_k -6.8000 + +# Np(III) SUPPLEMENTAL DATA +# ========================== + ++1.000Np+3 +2.000H2O -2.000H+ = Np(OH)2+ + log_k -14.7000 + + +1.000Np+3 +3.000H2O -3.000H+ = Np(OH)3 + log_k -25.8000 + -gamma 0.00 0.00 + + +1.000Np+3 +1.000F- = NpF+2 + log_k 3.4000 + + +1.000Np+3 +2.000F- = NpF2+ + log_k 5.8000 + + +1.000Np+3 +1.000Cl- = NpCl+2 + log_k 0.2400 + + +1.000Np+3 +2.000Cl- = NpCl2+ + log_k -0.7400 + + +1.000Np+3 +1.000SO4-2 = NpSO4+ + log_k 3.3000 + + +1.000Np+3 +2.000SO4-2 = Np(SO4)2- + log_k 3.7000 + + +1.000Np+3 +1.000CO3-2 = NpCO3+ + log_k 8.0000 + + +1.000Np+3 +2.000CO3-2 = Np(CO3)2- + log_k 12.9000 + + +1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 + log_k 15.0000 + + +1.000Np+3 +1.000SiO(OH)3- = NpSiO(OH)3+2 + log_k 8.1000 + +# Np(IV) RECOMMENDED DATA +############################ + + +1.000Np+4 +1.000H2O -1.000H+ = NpOH+3 + log_k 0.5500 + + +1.000Np+4 +4.000H2O -4.000H+ = Np(OH)4 + log_k -8.3000 + -gamma 0.00 0.00 + + +1.000Np+4 +1.000F- = NpF+3 + log_k 8.9600 + + +1.000Np+4 +2.000F- = NpF2+2 + log_k 15.7000 + + +1.000Np+4 +1.000Cl- = NpCl+3 + log_k 1.5000 + + +1.000Np+4 +1.000SO4-2 = NpSO4+2 + log_k 6.8500 + + +1.000Np+4 +2.000SO4-2 = Np(SO4)2 + log_k 11.0500 + -gamma 0.00 0.00 + + +1.000Np+4 +1.000NO3- = NpNO3+3 + log_k 1.9000 + + +1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 + log_k 38.9000 + + +1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 + log_k 37.8000 + + +1.000Np+4 +2.000H2O -2.000H+ = Np(OH)2+2 + log_k 0.3500 + + +1.000Np+4 +1.000I- = NpI+3 + log_k 1.5000 + + +1.000Np+4 +1.000SCN- = NpSCN+3 + log_k 3.0000 + + +1.000Np+4 +2.000SCN- = Np(SCN)2+2 + log_k 4.1000 + + +1.000Np+4 +3.000SCN- = Np(SCN)3+ + log_k 4.8000 + +# Np(IV) SUPPLEMENTAL DATA +# ========================== + + +1.000Np+4 +3.000H2O -3.000H+ = Np(OH)3+ + log_k -2.8000 + + +1.000Np+4 +1.000CO3-2 +3.000H2O -3.000H+ = NpCO3(OH)3- + log_k 2.0000 + + +1.000Np+4 +1.000SiO(OH)3- = NpSiO(OH)3+3 + log_k 11.2000 + +# Np(V) RECOMMENDED DATA +############################ + + +1.000NpO2+ +1.000H2O -1.000H+ = NpO2(OH) + log_k -11.3000 + -gamma 0.00 0.00 + + +1.000NpO2+ +2.000H2O -2.000H+ = NpO2(OH)2- + log_k -23.6000 + + +1.000NpO2+ +1.000F- = NpO2F + log_k 1.2000 + -gamma 0.00 0.00 + + +1.000NpO2+ +1.000SO4-2 = NpO2SO4- + log_k 0.4400 + + +1.000NpO2+ +1.000HPO4-2 = NpO2HPO4- + log_k 2.9500 + + +1.000NpO2+ +1.000CO3-2 = NpO2CO3- + log_k 4.9600 + + +1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.5300 + + +1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.5000 + + +1.000NpO2+ +2.000CO3-2 +1.000H2O -1.000H+ = NpO2(CO3)2OH-4 + log_k -5.3000 + + +1.000NpO2+ +1.000IO3- = NpO2IO3 + log_k 0.5000 + -gamma 0.00 0.00 + +# Np(V) SUPPLEMENTAL DATA +# ========================== + + +1.000NpO2+ +1.000SiO(OH)3- = NpO2SiO(OH)3 + log_k 7.0000 + -gamma 0.00 0.00 + + +1.000NpO2+ +1.000SCN- = NpO2SCN + log_k 0.0800 + -gamma 0.00 0.00 + +# Np(VI) RECOMMENDED DATA +############################ + + +1.000NpO2+2 +1.000H2O -1.000H+ = NpO2OH+ + log_k -5.1000 + + +2.000NpO2+2 +2.000H2O -2.000H+ = (NpO2)2(OH)2+2 + log_k -6.2700 + + +3.000NpO2+2 +5.000H2O -5.000H+ = (NpO2)3(OH)5+ + log_k -17.1200 + + +1.000NpO2+2 +1.000F- = NpO2F+ + log_k 4.5700 + + +1.000NpO2+2 +2.000F- = NpO2F2 + log_k 7.6000 + -gamma 0.00 0.00 + + +1.000NpO2+2 +1.000Cl- = NpO2Cl+ + log_k 0.4000 + + +1.000NpO2+2 +1.000SO4-2 = NpO2SO4 + log_k 3.2800 + -gamma 0.00 0.00 + + +1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.7000 + + +1.000NpO2+2 +1.000CO3-2 = NpO2CO3 + log_k 9.3200 + -gamma 0.00 0.00 + + +1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.5200 + + +1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.3700 + + +3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.8400 + + +2.000NpO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (NpO2)2CO3(OH)3- + log_k -2.8700 + + +1.000NpO2+2 +1.000HPO4-2 = NpO2HPO4 + log_k 6.2000 + -gamma 0.00 0.00 + + +1.000NpO2+2 +1.000H2PO4- = NpO2H2PO4+ + log_k 3.3200 + + +1.000NpO2+2 +2.000HPO4-2 = NpO2(HPO4)2-2 + log_k 9.5000 + + +1.000NpO2+2 +1.000IO3- = NpO2IO3+ + log_k 1.2000 + +# Np(VI) SUPPLEMENTAL DATA +# ========================== + + +1.000NpO2+2 +3.000H2O -3.000H+ = NpO2(OH)3- + log_k -20.0000 + + +1.000NpO2+2 +4.000H2O -4.000H+ = NpO2(OH)4-2 + log_k -32.0000 + + +1.000NpO2+2 +1.000SiO(OH)3- = NpO2SiO(OH)3+ + log_k 7.2000 + + +1.000NpO2+2 +1.000SiO2(OH)2-2 = NpO2SiO2(OH)2 + log_k 16.5000 + -gamma 0.00 0.00 + +# Pu(III) RECOMMENDED DATA +############################ + + +1.000Pu+3 +1.000H2O -1.000H+ = PuOH+2 + log_k -6.9000 + + +1.000Pu+3 +1.000SO4-2 = PuSO4+ + log_k 3.9000 + + +1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- + log_k 5.7000 + + +1.000Pu+3 +1.000SCN- = PuSCN+2 + log_k 1.3000 + +# Pu(III) SUPPLEMENTAL DATA +# ========================== + + +1.000Pu+3 +2.000H2O -2.000H+ = Pu(OH)2+ + log_k -14.8000 + + +1.000Pu+3 +3.000H2O -3.000H+ = Pu(OH)3 + log_k -25.9000 + -gamma 0.00 0.00 + + +1.000Pu+3 +1.000F- = PuF+2 + log_k 3.4000 + + +1.000Pu+3 +2.000F- = PuF2+ + log_k 5.8000 + + +1.000Pu+3 +1.000Cl- = PuCl+2 + log_k 1.2000 + + +1.000Pu+3 +1.000CO3-2 = PuCO3+ + log_k 8.0000 + + +1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- + log_k 12.9000 + + +1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 + log_k 15.0000 + + +1.000Pu+3 +1.000SiO(OH)3- = PuSiO(OH)3+2 + log_k 8.1000 + +# Pu(IV) RECOMMENDED DATA +############################ + + +1.000Pu+4 +1.000H2O -1.000H+ = PuOH+3 + log_k 0.0000 + + +1.000Pu+4 +4.000H2O -4.000H+ = Pu(OH)4 + log_k -9.3000 + -gamma 0.00 0.00 + + +1.000Pu+4 +1.000F- = PuF+3 + log_k 8.8400 + + +1.000Pu+4 +2.000F- = PuF2+2 + log_k 15.7000 + + +1.000Pu+4 +1.000Cl- = PuCl+3 + log_k 1.8000 + + +1.000Pu+4 +1.000SO4-2 = PuSO4+2 + log_k 6.8900 + + +1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 + log_k 11.1400 + -gamma 0.00 0.00 + + +1.000Pu+4 +1.000NO3- = PuNO3+3 + log_k 1.9500 + + +1.000Pu+4 +1.000H3PO4 = PuH3PO4+4 + log_k 2.4000 + + +1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 + log_k 37.0000 + + +1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 + log_k 35.6500 + + +1.000Pu+4 +2.000H2O -2.000H+ = Pu(OH)2+2 + log_k -1.2000 + + +1.000Pu+4 +3.000H2O -3.000H+ = Pu(OH)3+ + log_k -3.1000 + +# Pu(IV) SUPPLEMENTAL DATA +# ========================== + + +1.000Pu+4 +1.000SiO(OH)3- = PuSiO(OH)3+3 + log_k 11.8000 + + +4.000Ca+2 +1.000Pu+4 +8.000H2O -8.000H+ = Ca4Pu(OH)8+4 + log_k -55.7000 + + +1.000Pu+4 +1.000CO3-2 +3.000H2O -3.000H+ = PuCO3(OH)3- + log_k 6.0000 + +# Pu(V) RECOMMENDED DATA +############################ + + +1.000PuO2+ +1.000H2O -1.000H+ = PuO2OH + log_k -9.7300 + -gamma 0.00 0.00 + + +1.000PuO2+ +1.000CO3-2 = PuO2CO3- + log_k 5.1200 + + +1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.0300 + +# Pu(VI) RECOMMENDED DATA +############################ + + +1.000PuO2+2 +1.000H2O -1.000H+ = PuO2OH+ + log_k -5.5000 + + +1.000PuO2+2 +2.000H2O -2.000H+ = PuO2(OH)2 + log_k -13.2000 + -gamma 0.00 0.00 + + +2.000PuO2+2 +2.000H2O -2.000H+ = (PuO2)2(OH)2+2 + log_k -7.5000 + + +1.000PuO2+2 +1.000F- = PuO2F+ + log_k 4.5600 + + +1.000PuO2+2 +2.000F- = PuO2F2 + log_k 7.2500 + -gamma 0.00 0.00 + + +1.000PuO2+2 +1.000Cl- = PuO2Cl+ + log_k 0.2300 + + +1.000PuO2+2 +2.000Cl- = PuO2Cl2 + log_k -1.1500 + -gamma 0.00 0.00 + + +1.000PuO2+2 +1.000SO4-2 = PuO2SO4 + log_k 3.3800 + -gamma 0.00 0.00 + + +1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.4000 + + +1.000PuO2+2 +1.000CO3-2 = PuO2CO3 + log_k 9.5000 + -gamma 0.00 0.00 + + +1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.7000 + + +1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 + log_k 18.0000 + +# Pu(VI) SUPPLEMENTAL DATA +# ========================== + + +1.000PuO2+2 +1.000SiO(OH)3- = PuO2SiO(OH)3+ + log_k 6.0000 + + +1.000PuO2+2 +1.000SiO2(OH)2-2 = PuO2SiO2(OH)2 + log_k 12.6000 + -gamma 0.00 0.00 + +# RECOMMENDED DATA +# U(VI) +# Np(VI) Mixed +# Pu(VI) +############################ + + +2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2NpO2(CO3)6-6 + log_k 53.5900 + + +2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = (UO2)2PuO2(CO3)6-6 + log_k 52.7000 + +# Am(III) RECOMMENDED DATA +############################ + + +1.000Am+3 +1.000H2O -1.000H+ = AmOH+2 + log_k -7.2000 + + +1.000Am+3 +2.000H2O -2.000H+ = Am(OH)2+ + log_k -15.1000 + + +1.000Am+3 +3.000H2O -3.000H+ = Am(OH)3 + log_k -26.2000 + -gamma 0.00 0.00 + + +1.000Am+3 +1.000F- = AmF+2 + log_k 3.4000 + + +1.000Am+3 +2.000F- = AmF2+ + log_k 5.8000 + + +1.000Am+3 +1.000Cl- = AmCl+2 + log_k 0.2400 + + +1.000Am+3 +1.000SO4-2 = AmSO4+ + log_k 3.3000 + + +1.000Am+3 +2.000SO4-2 = Am(SO4)2- + log_k 3.7000 + + +1.000Am+3 +1.000NO3- = AmNO3+2 + log_k 1.3300 + + +1.000Am+3 +1.000H2PO4- = AmH2PO4+2 + log_k 3.0000 + + +1.000Am+3 +1.000CO3-2 = AmCO3+ + log_k 8.0000 + + +1.000Am+3 +2.000CO3-2 = Am(CO3)2- + log_k 12.9000 + + +1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 + log_k 15.0000 + + +1.000Am+3 +1.000SiO(OH)3- = AmSiO(OH)3+2 + log_k 8.1000 + + +1.000Am+3 +2.000Cl- = AmCl2+ + log_k -0.7400 + + +1.000Am+3 +1.000HCO3- = AmHCO3+2 + log_k 3.1000 + + +1.000Am+3 +1.000SCN- = AmSCN+2 + log_k 1.3000 + +# Am(III) SUPPLEMENTAL DATA +# ========================== + + +1.000Ca+2 +1.000Am+3 +3.000H2O -3.000H+ = CaAm(OH)3+2 + log_k -26.3000 + + +2.000Ca+2 +1.000Am+3 +4.000H2O -4.000H+ = Ca2Am(OH)4+3 + log_k -37.2000 + + +3.000Ca+2 +1.000Am+3 +6.000H2O -6.000H+ = Ca3Am(OH)6+3 + log_k -60.7000 + +# Am(V) RECOMMENDED DATA +############################ + + +1.000AmO2+ +1.000H2O -1.000H+ = AmO2OH + log_k -11.3000 + -gamma 0.00 0.00 + + +1.000AmO2+ +2.000H2O -2.000H+ = AmO2(OH)2- + log_k -23.6000 + + +1.000AmO2+ +1.000CO3-2 = AmO2CO3- + log_k 5.1000 + + +1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.7000 + + +1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.1000 + +# Cm(III) RECOMMENDED DATA +############################ + + +1.000Cm+3 +1.000H2O -1.000H+ = CmOH+2 + log_k -7.2000 + + +1.000Cm+3 +2.000H2O -2.000H+ = Cm(OH)2+ + log_k -15.1000 + + +1.000Cm+3 +3.000H2O -3.000H+ = Cm(OH)3 + log_k -26.2000 + -gamma 0.00 0.00 + + +1.000Cm+3 +1.000F- = CmF+2 + log_k 3.4000 + + +1.000Cm+3 +2.000F- = CmF2+ + log_k 5.8000 + + +1.000Cm+3 +1.000Cl- = CmCl+2 + log_k 0.2400 + + +1.000Cm+3 +2.000Cl- = CmCl2+ + log_k -0.7400 + + +1.000Cm+3 +1.000SO4-2 = CmSO4+ + log_k 3.3000 + + +1.000Cm+3 +2.000SO4-2 = Cm(SO4)2- + log_k 3.7000 + + +1.000Cm+3 +1.000NO3- = CmNO3+2 + log_k 1.3300 + + +1.000Cm+3 +1.000H2PO4- = CmH2PO4+2 + log_k 3.0000 + + +1.000Cm+3 +1.000CO3-2 = CmCO3+ + log_k 8.0000 + + +1.000Cm+3 +2.000CO3-2 = Cm(CO3)2- + log_k 12.9000 + + +1.000Cm+3 +3.000CO3-2 = Cm(CO3)3-3 + log_k 15.0000 + + +1.000Cm+3 +1.000HCO3- = CmHCO3+2 + log_k 3.1000 + + +1.000Cm+3 +1.000SiO(OH)3- = CmSiO(OH)3+2 + log_k 8.1000 + + +1.000Cm+3 +1.000SCN- = CmSCN+2 + log_k 1.3000 + +# Cm(III) SUPPLEMENTAL DATA +# ========================== + + +1.000Ca+2 +1.000Cm+3 +3.000H2O -3.000H+ = CaCm(OH)3+2 + log_k -26.3000 + + +2.000Ca+2 +1.000Cm+3 +4.000H2O -4.000H+ = Ca2Cm(OH)4+3 + log_k -37.2000 + + +3.000Ca+2 +1.000Cm+3 +6.000H2O -6.000H+ = Ca3Cm(OH)6+3 + log_k -60.7000 + +PHASES + +# PMATCH MINERALS + +# Minerals RECOMMENDED DATA +############################ + +Anhydrite +CaSO4 = +1.000Ca+2 +1.000SO4-2 + log_k -4.3575 + +Aragonite +CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- + log_k 1.9928 + +As(cr) +As = +1.000HAsO4-2 +7.000H+ +5.000e- -4.000H2O + log_k -40.9892 + +Barite +BaSO4 = +1.000Ba+2 +1.000SO4-2 + log_k -9.9704 + +Brucite +Mg(OH)2 = +1.000Mg+2 +2.000H2O -2.000H+ + log_k 16.8400 + +Calcite +CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- + log_k 1.8490 + +Celestite +SrSO4 = +1.000Sr+2 +1.000SO4-2 + log_k -6.6319 + +Dolomite(dis) +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- + log_k 4.1180 + +Dolomite(ord) +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- + log_k 3.5680 + +Fe(cr) +Fe = +1.000Fe+2 +2.000e- + log_k 13.8226 + +Fluorite +CaF2 = +1.000Ca+2 +2.000F- + log_k -10.5997 + +Goethite +FeOOH = +2.000H2O -3.000H+ +1.000Fe+3 + log_k -1.0000 + +Graphite +C = +1.000HCO3- +5.000H+ +4.000e- -3.000H2O + log_k -21.8192 + +Gypsum +CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O + log_k -4.5809 + +Hausmannite +MnMn2O4 = +3.000Mn+2 +4.000H2O -8.000H+ -2.000e- + log_k 61.0300 + +Manganite +MnOOH = +1.000Mn+2 +2.000H2O -3.000H+ -1.000e- + log_k 25.3400 + +Melanterite +FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O + log_k -2.2093 + +Mo(cr) +Mo = +1.000MoO4-2 +8.000H+ +6.000e- -4.000H2O + log_k 19.6670 +# bug: log_k entered manually + +Tugarinovite +MoO2 = +1.000MoO4-2 +4.000H+ +2.000e- -2.000H2O + log_k 29.9560 +# bug: log_k entered manually + +Molybdite +MoO3 = +1.000MoO4-2 +2.000H+ -1.000H2O + log_k 12.0550 +# bug: log_k entered manually + +Nb2O5(cr) +Nb2O5 = +2.000NbO3- +2.000H+ -1.000H2O + log_k 24.3410 +# bug: log_k entered manually + +NbO2(cr) +NbO2 = +1.000NbO3- +2.000H+ +1.000e- -1.000H2O + log_k 7.9780 +# bug: log_k entered manually + +Portlandite +Ca(OH)2 = +1.000Ca+2 +2.000H2O -2.000H+ + log_k 22.8000 + +Pyrochroite +Mn(OH)2 = +1.000Mn+2 +2.000H2O -2.000H+ + log_k 15.2000 + +Pyrolusite +MnO2 = +1.000Mn+2 +2.000H2O -4.000H+ -2.000e- + log_k 41.3800 + +Rhodochrosite +MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ + log_k -0.8011 + +Rhodochrosite(syn) +MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ + log_k -0.0611 + +Siderite +FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ + log_k -0.5612 + +FeCO3(pr) +FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ + log_k -0.1211 + +Strontianite +SrCO3 = +1.000Sr+2 -1.000H+ +1.000HCO3- + log_k 1.0583 + +Witherite +BaCO3 = +1.000Ba+2 -1.000H+ +1.000HCO3- + log_k 1.7672 + +Hematite +Fe2O3 = +3.000H2O -6.000H+ +2.000Fe+3 + log_k 1.1200 + +Pyrite +FeS2 = +1.000Fe+2 +2.000HS- -2.000H+ -2.000e- + log_k -18.5000 + +Troilite +FeS = +1.000Fe+2 +1.000HS- -1.000H+ + log_k -5.3100 + +Magnesite +MgCO3 = +1.000Mg+2 -1.000H+ +1.000HCO3- + log_k 2.0410 + +S(rhomb) +S = +1.000HS- -1.000H+ -2.000e- + log_k -2.1440 + +Fe(OH)3(am) +Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 + log_k 5.0000 + +Fe(OH)3(mic) +Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 + log_k 3.0000 + +Magnetite +FeFe2O4 = +1.000Fe+2 +4.000H2O -8.000H+ +2.000Fe+3 + log_k 10.0200 + +Gibbsite +Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+ + log_k 7.7559 + +# Si(IV) RECOMMENDED DATA +############################ + +Quartz +SiO2 = +1.000Si(OH)4 -2.000H2O + log_k -3.7460 + +SiO2(am) +SiO2 = +1.000Si(OH)4 -2.000H2O + log_k -2.7140 + +Kaolinite +Al2Si2O5(OH)4 = +2.000Al+3 +2.000Si(OH)4 +1.000H2O -6.000H+ + log_k 7.4350 + +# Ni(II) RECOMMENDED DATA +############################ + +NiCO3(cr) +NiCO3 = +1.000Ni+2 +1.000CO3-2 + log_k -11.0000 + +Ni(OH)2(cr, beta) +Ni(OH)2 = +1.000Ni+2 +2.000H2O -2.000H+ + log_k 11.0200 + +NiO(cr) +NiO = +1.000Ni+2 +1.000H2O -2.000H+ + log_k 12.4800 + +NiCO3:5.5H2O(s) +NiCO3:5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O + log_k -7.5300 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O + log_k -28.1000 + +# Se(-II) SUPPLEMENTAL DATA +# ========================== + +MnSe(s) +MnSe = +1.000Mn+2 +1.000Se-2 + log_k -16.0000 + +# Se(IV) RECOMMENDED DATA +############################ + +Se(cr) +Se = +1.000SeO3-2 +6.000H+ +4.000e- -3.000H2O + log_k -61.1500 + +NiSeO3:2H2O(cr) +NiSeO3:2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O + log_k -5.8000 + +MnSeO3:2H2O(cr) +MnSeO3:2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O + log_k -7.6000 + +MgSeO3:6H2O(cr) +MgSeO3:6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O + log_k -5.8200 + +CaSeO3:H2O(cr) +CaSeO3:H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O + log_k -6.4000 + +SrSeO3(cr) +SrSeO3 = +1.000Sr+2 +1.000SeO3-2 + log_k -6.3000 + +BaSeO3(cr) +BaSeO3 = +1.000Ba+2 +1.000SeO3-2 + log_k -6.5000 + +# Se(VI) RECOMMENDED DATA +############################ + +BaSeO4(cr) +BaSeO4 = +1.000Ba+2 +1.000SeO4-2 + log_k -7.5600 + +# Zr(IV) RECOMMENDED DATA +############################ + +Baddeleyite +ZrO2 = +1.000Zr+4 +2.000H2O -4.000H+ + log_k -7.0000 + +Zr(OH)4(am,fr) +Zr(OH)4 = +1.000Zr+4 +4.000H2O -4.000H+ + log_k -3.2400 + +# Zr(IV) SUPPLEMENTAL DATA +# ========================== + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = +1.000Zr+4 +2.000H3PO4 +1.000H2O -4.000H+ + log_k -22.8000 + + +# Tc(IV) RECOMMENDED DATA +############################ + +TcO2:1.6H2O(s) +TcO2:1.6H2O = +1.000TcO(OH)2 +0.600H2O + log_k -8.4000 + +# Pd(II) RECOMMENDED DATA +############################ + +Pd(cr) +Pd = +1.000Pd+2 +2.000e- + log_k -30.8000 + +Pd(OH)2(s) +Pd(OH)2 = +1.000Pd+2 -2.000H+ +2.000H2O + log_k -3.3000 + +# Tn(II) RECOMMENDED DATA +############################ + +Tn(cr) +Tn = +1.00Tn+2 +2.000e- + log_k 4.6300 + +TnO(s) +TnO = +1.000Tn+2 +1.000H2O -2.000H+ + log_k 2.5000 + +TnS(pr) +TnS = +1.000Tn+2 +1.000HS- -1.000H+ + log_k -14.7000 + +# Sn(IV) RECOMMENDED DATA +############################ + +Cassiterite +SnO2 = +1.000Sn(OH)4 -2.000H2O + log_k -8.0000 + +SnO2(am) +SnO2 = +1.000Sn(OH)4 -2.000H2O + log_k -7.3000 + +CaSn(OH)6(s) +CaSn(OH)6 = +1.000Sn(OH)4 +2.000H2O +1.000Ca+2 -2.000H+ + log_k 8.7000 + +# Ra(II) RECOMMENDED DATA +############################ + +RaCO3(cr) +RaCO3 = +1.000Ra+2 +1.000CO3-2 + log_k -8.3000 + +RaSO4(cr) +RaSO4 = +1.000Ra+2 +1.000SO4-2 + log_k -10.2600 + +# Eu(III) RECOMMENDED DATA +############################ + +Eu(OH)3(cr) +Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ + log_k 14.9000 + +Eu(OH)3(am) +Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ + log_k 17.6000 + +Eu2(CO3)3(cr) +Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2 + log_k -35.0000 + +EuOHCO3(cr) +EuOHCO3 = +1.000Eu+3 +1.000OH- +1.000CO3-2 + log_k -21.7000 + +EuF3(cr) +EuF3 = +1.000Eu+3 +3.000F- + log_k -17.4000 + +# Th(IV) RECOMMENDED DATA +############################ + +ThO2(am,hyd,fr) +ThO2 = +1.000Th+4 +2.000H2O -4.000H+ + log_k 9.3000 + +ThO2(am,hyd,ag) +ThO2 = +1.000Th+4 +2.000H2O -4.000H+ + log_k 8.5000 + +ThF4(cr,hyd) +ThF4 = +1.000Th+4 +4.000F- + log_k -31.8000 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = +6.000Na+ +1.000Th+4 +5.000CO3-2 +12.000H2O + log_k -42.2000 + +# Th(IV) SUPPLEMENTAL DATA +# ========================== + +Th3(PO4)4(s) +Th3(PO4)4 = +3.000Th+4 +4.000PO4-3 + log_k -112.0000 + +# U(IV) RECOMMENDED DATA +############################ + +UF4:2.5H2O(cr) +UF4:2.5H2O = +1.000U+4 +4.000F- +2.500H2O + log_k -30.1200 + +U(OH)2SO4(cr) +U(OH)2SO4 = +1.000U+4 +1.000SO4-2 +2.000H2O -2.000H+ + log_k -3.1700 + +UO2(am,hyd) +UO2 = +1.000U+4 +2.000H2O -4.000H+ + log_k 1.5000 + +# U(IV) SUPPLEMENTAL DATA +# ========================== + +USiO4(s) +USiO4 = +1.000U+4 +1.000Si(OH)4 -4.000H+ + log_k -1.5000 + +# U(VI) RECOMMENDED DATA +############################ + +Rutherfordine +UO2CO3 = +1.000UO2+2 +1.000CO3-2 + log_k -14.7600 + +Chernikovite +UO2HPO4:4H2O = +1.000UO2+2 +1.000H3PO4 +4.000H2O -2.000H+ + log_k -2.5000 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = +3.000UO2+2 +2.000H3PO4 +4.000H2O -6.000H+ + log_k -5.9600 + +Metaschoepite +UO3:2H2O = +1.000UO2+2 +3.000H2O -2.000H+ + log_k 5.9600 + +Becquerelite +CaU6O19:11H2O = +1.000Ca+2 +6.000UO2+2 +18.000H2O -14.000H+ + log_k 40.5000 + +Compreignacite +K2U6O19:11H2O = +2.000K+ +6.000UO2+2 +18.000H2O -14.000H+ + log_k 37.1000 + +# U(VI) SUPPLEMENTAL DATA +# ========================== + +Soddyite +(UO2)2SiO4:2H2O = +2.000UO2+2 +1.000Si(OH)4 +2.000H2O -4.000H+ + log_k 6.2000 + +Uranophane +Ca(H3O)2(UO2)2(SiO4)2:3H2O = +1.000Ca+2 +2.000UO2+2 +2.000Si(OH)4 +5.000H2O -6.000H+ + log_k 9.4000 + +Na-Boltwoodite +Na(H3O)UO2SiO4:H2O = +1.000Na+ +1.000UO2+2 +1.000Si(OH)4 +2.000H2O -3.000H+ + log_k 5.8000 + +Na-Weeksite +Na2(UO2)2(Si2O5)3:4H2O = +2.000Na+ +2.000UO2+2 +6.000Si(OH)4 -6.000H+ -5.000H2O + log_k 1.5000 + +# Np(IV) RECOMMENDED DATA +############################ + +NpO2(am,hyd) +NpO2 = +1.000Np+4 +2.000H2O -4.000H+ + log_k -0.7000 + +# Np(V) RECOMMENDED DATA +############################ + +NpO2OH(am,fr) +NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ + log_k 5.3000 + +NaNpO2CO3:3.5H2O(cr) +NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O + log_k -11.0000 + +Na3NpO2(CO3)2(cr) +Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 + log_k -14.2200 + +KNpO2CO3(s) +KNpO2CO3 = +1.000K+ +1.000NpO2+ +1.000CO3-2 + log_k -13.1500 + +K3NpO2(CO3)2(s) +K3NpO2(CO3)2 = +3.000K+ +1.000NpO2+ +2.000CO3-2 + log_k -15.4600 + +NpO2OH(am,ag) +NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ + log_k 4.7000 + +# Np(VI) RECOMMENDED DATA +############################ + +NpO2CO3(s) +NpO2CO3 = +1.000NpO2+2 +1.000CO3-2 + log_k -14.6000 + +NpO3:H2O(cr) +NpO3:H2O = +1.000NpO2+2 +2.000H2O -2.000H+ + log_k 5.4700 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.4000 + +(NH4)4NpO2(CO3)3(s) +(NH4)4NpO2(CO3)3 = +4.000NH4+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.8100 + +# Pu(III) RECOMMENDED DATA +############################ + +Pu(OH)3(cr) +Pu(OH)3 = +1.000Pu+3 +3.000H2O -3.000H+ + log_k 15.8000 + +PuPO4(s,hyd) +PuPO4 = +1.000Pu+3 +1.000PO4-3 + log_k -24.6000 + +# Pu(IV) RECOMMENDED DATA +############################ + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = +1.000Pu+4 +2.000HPO4-2 + log_k -30.4500 + +PuO2(hyd,ag) +PuO2 = +1.000Pu+4 +2.000H2O -4.000H+ + log_k -2.3300 + +# Pu(V) RECOMMENDED DATA +############################ + +PuO2OH(am) +PuO2OH = +1.000PuO2+ +1.000H2O -1.000H+ + log_k 5.0000 + +# Pu(VI) RECOMMENDED DATA +############################ + +PuO2(OH)2:H2O(cr) +PuO2(OH)2:H2O = +1.000PuO2+2 +3.000H2O -2.000H+ + log_k 5.5000 + +PuO2CO3(s) +PuO2CO3 = +1.000PuO2+2 +1.000CO3-2 + log_k -14.6500 + +# Am(III) RECOMMENDED DATA +############################ + +Am(OH)3(cr) +Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ + log_k 15.6000 + +Am(OH)3(am) +Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ + log_k 16.9000 + +Am(CO3)1.5(am,hyd) +Am(CO3)1.5 = +1.000Am+3 +1.500CO3-2 + log_k -16.7000 + +AmOHCO3:0.5H2O(cr) +AmOHCO3:0.5H2O = +1.000Am+3 +1.000OH- +1.000CO3-2 +0.500H2O + log_k -22.4000 + +AmOHCO3(am,hyd) +AmOHCO3 = +1.000Am+3 +1.000OH- +1.000CO3-2 + log_k -20.2000 + +NaAm(CO3)2:5H2O(cr) +NaAm(CO3)2:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O + log_k -21.0000 + +# Am(V) RECOMMENDED DATA +############################ + +AmO2OH(am) +AmO2OH = +1.000AmO2+ +1.000H2O -1.000H+ + log_k 5.3000 + +NaAmO2CO3(s) +NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 + log_k -10.9000 + +# Cm(III) SUPPLEMENTAL DATA +# ========================== + +Cm(OH)3(am,coll) +Cm(OH)3 = +1.000Cm+3 +3.000H2O -3.000H+ + log_k 17.2000 + + +# PMATCH GASES + +CH4(g) +CH4 = +1.000CH4 + log_k -2.8565 + +CO2(g) +CO2 = +1.000H+ -1.000H2O +1.000HCO3- + log_k -7.8198 + +H2(g) +H2 = +1.000H2 + log_k -3.1056 + +N2(g) +N2 = +1.000N2 + log_k -3.1864 + +O2(g) +O2 = +1.000O2 + log_k -2.8944 + +H2S(g) +H2S = +1.000HS- +1.000H+ + log_k -8.0100 + +H2Se(g) +H2Se = +1.000H2Se + log_k -1.1000 + + +END + diff --git a/OtherDatabases/THEREDA_2020_PHRQ.dat b/OtherDatabases/THEREDA_2020_PHRQ.dat new file mode 100644 index 00000000..ab7f5160 --- /dev/null +++ b/OtherDatabases/THEREDA_2020_PHRQ.dat @@ -0,0 +1,21167 @@ +######################################### +# Date: 2020-10-22 +# Time: 09:47:13 +# Exporter-Version: V1.6[2020-08-31] +# Polythermal data: yes +######################################### + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw gfw_element +# +E e- 0.00 0.000000 0.000549 +H H+ 0.00 1.007390 1.007940 +Pu Pu+4 0.00 244.060600 244.062800 +Si Si(OH)4 0.00 96.114900 28.085500 +Tc TcO4- 0.00 162.904400 98.906300 +C CO3-2 0.00 60.010000 12.010700 +Al Al(OH)4- 0.00 95.011400 26.981539 +Cl Cl- 0.00 35.454000 35.453000 +Cs Cs+ 0.00 132.904903 132.905452 +Na Na+ 0.00 22.989221 22.989769 +Ca Ca+2 0.00 40.077000 40.078000 +Sr Sr+2 0.00 87.620000 87.620000 +U UO2+2 0.00 270.026600 238.028910 +Np Np+4 0.00 237.046000 237.048200 +Se SeO4-2 0.00 142.960000 78.960000 +Th Th+4 0.00 232.035870 232.038060 +Am Am+3 0.00 243.059800 243.061400 +Cm Cm+3 0.00 247.068800 247.070400 +Nd Nd+3 0.00 144.240000 144.242000 +O H2O 0.00 18.015300 15.999400 +P PO4-3 0.00 94.973000 30.973762 +S SO4-2 0.00 96.064000 32.065000 +Mg Mg+2 0.00 24.304000 24.305000 +K K+ 0.00 39.097800 39.098300 +H(1) H+ 0.00 1.007390 1.007940 +Pu(4) Pu+4 0.00 244.060600 244.062800 +Si(4) Si(OH)4 0.00 96.114900 28.085500 +Tc(7) TcO4- 0.00 162.904400 98.906300 +C(4) CO3-2 0.00 60.010000 12.010700 +Al(3) Al(OH)4- 0.00 95.011400 26.981539 +Cl(-1) Cl- 0.00 35.454000 35.453000 +Cs(1) Cs+ 0.00 132.904903 132.905452 +Na(1) Na+ 0.00 22.989221 22.989769 +Ca(2) Ca+2 0.00 40.077000 40.078000 +Sr(2) Sr+2 0.00 87.620000 87.620000 +U(6) UO2+2 0.00 270.026600 238.028910 +Np(4) Np+4 0.00 237.046000 237.048200 +Se(6) SeO4-2 0.00 142.960000 78.960000 +Th(4) Th+4 0.00 232.035870 232.038060 +Am(3) Am+3 0.00 243.059800 243.061400 +Cm(3) Cm+3 0.00 247.068800 247.070400 +Nd(3) Nd+3 0.00 144.240000 144.242000 +O(-2) H2O 0.00 18.015300 15.999400 +P(5) PO4-3 0.00 94.973000 30.973762 +S(6) SO4-2 0.00 96.064000 32.065000 +Mg(2) Mg+2 0.00 24.304000 24.305000 +K(1) K+ 0.00 39.097800 39.098300 +O(0) O2 0.00 31.998800 15.999400 +Se(4) SeO3-2 0.00 126.960000 78.960000 +Np(5) NpO2+ 0.00 269.046500 237.048200 +U(4) U+4 0.00 238.026720 238.028910 +Tc(4) TcO(OH)2 0.00 148.920400 98.906300 + +SOLUTION_SPECIES + +####### PrimaryMaster Species ######## +e- = e- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = 0 J mol-1, calculation mode CGHF + # DFH298 = 0 J mol-1, Definition/Convention + # S298 = 130.68 J mol-1 K-1, COX/WAG1989 + + +H+ = H+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = 0 J mol-1, GUI/FAN2003 + # DFH298 = 0 J mol-1, GUI/FAN2003 + # S298 = 0 J mol-1 K-1, GUI/FAN2003 + + +Pu+4 = Pu+4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -477988 J mol-1, GUI/FAN2003 + # DFH298 = -539895 J mol-1, GUI/FAN2003 + # S298 = -414.53709542177 J mol-1 K-1, calculation mode CGHF + + +Si(OH)4 = Si(OH)4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -1309183.385335 J mol-1, calculation mode CGHF + # DFH298 = -1461723.2163 J mol-1, GUN/ARN2000 + # S298 = 178.8529 J mol-1 K-1, GUN/ARN2000 + + +TcO4- = TcO4- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -637405.8175 J mol-1, calculation mode CGHF + # DFH298 = -729400 J mol-1, GUI/FAN2003 + # S298 = 199.6 J mol-1 K-1, GUI/FAN2003 + + +CO3-2 = CO3-2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -527899.7738 J mol-1, calculation mode CGHF + # DFH298 = -675230 J mol-1, GUI/FAN2003 + # S298 = -50 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Al(OH)4<->): Recalculated from data in [HUM/BER2002] +Al(OH)4- = Al(OH)4- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -1305708.60805 J mol-1, calculation mode CGHF + # DFH298 = -1500845.696 J mol-1, HUM/BER2002 + # S298 = 110.811 J mol-1 K-1, HUM/BER2002 + + +Cl- = Cl- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -131218.368925 J mol-1, calculation mode CGHF + # DFH298 = -167080 J mol-1, GUI/FAN2003 + # S298 = 56.6 J mol-1 K-1, GUI/FAN2003 + + +Cs+ = Cs+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -291455.4115 J mol-1, calculation mode CGHF + # DFH298 = -258000 J mol-1, GRE/FUG1992 + # S298 = 132.1 J mol-1 K-1, GRE/FUG1992 + + +Na+ = Na+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -261952.8935 J mol-1, calculation mode CGHF + # DFH298 = -240340 J mol-1, GUI/FAN2003 + # S298 = 58.45 J mol-1 K-1, GUI/FAN2003 + + +Ca+2 = Ca+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -552806.1535 J mol-1, calculation mode CGHF + # DFH298 = -543000 J mol-1, GUI/FAN2003 + # S298 = -56.2 J mol-1 K-1, GUI/FAN2003 + + +Sr+2 = Sr+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -563863.562 J mol-1, calculation mode CGHF + # DFH298 = -550900 J mol-1, GRE/FUG1992 + # S298 = -31.5 J mol-1 K-1, GRE/FUG1992 + + +UO2+2 = UO2+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -952550.7132 J mol-1, calculation mode CGHF + # DFH298 = -1019000 J mol-1, GUI/FAN2003 + # S298 = -98.2 J mol-1 K-1, GUI/FAN2003 + + +Np+4 = Np+4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -491773.6565 J mol-1, calculation mode CGHF + # DFH298 = -556022 J mol-1, GUI/FAN2003 + # S298 = -426.39 J mol-1 K-1, GUI/FAN2003 + + +SeO4-2 = SeO4-2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -439485.00165 J mol-1, calculation mode CGHF + # DFH298 = -603500 J mol-1, OLI/NOL2005 + # S298 = 32.965 J mol-1 K-1, OLI/NOL2005 + + +Th+4 = Th+4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -704782.603 J mol-1, calculation mode CGHF + # DFH298 = -768700 J mol-1, RAN/FUG2008 + # S298 = -423.1 J mol-1 K-1, RAN/FUG2008 + + +Am+3 = Am+3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -598697.703 J mol-1, calculation mode CGHF + # DFH298 = -616700 J mol-1, GUI/FAN2003 + # S298 = -201 J mol-1 K-1, GUI/FAN2003 + + +Cm+3 = Cm+3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -595936.289 J mol-1, calculation mode CGHF + # DFH298 = -615000 J mol-1, FUG/OET1976 + # S298 = -188 J mol-1 K-1, FUG/OET1976 + + +Nd+3 = Nd+3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -671698.033 J mol-1, calculation mode CGHF + # DFH298 = -696200 J mol-1, WAG/EVA1982 + # S298 = -206.7 J mol-1 K-1, WAG/EVA1982 + + +H2O = H2O + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -237140.3161 J mol-1, calculation mode CGHF + # DFH298 = -285830 J mol-1, COX/WAG1989 + # S298 = 69.95 J mol-1 K-1, COX/WAG1989 + + +PO4-3 = PO4-3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -1025491.3104 J mol-1, calculation mode CGHF + # DFH298 = -1284400 J mol-1, GUI/FAN2003 + # S298 = -220.97 J mol-1 K-1, GUI/FAN2003 + + +SO4-2 = SO4-2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -744004.4953 J mol-1, calculation mode CGHF + # DFH298 = -909340 J mol-1, GUI/FAN2003 + # S298 = 18.5 J mol-1 K-1, GUI/FAN2003 + + +Mg+2 = Mg+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -455375.1315 J mol-1, calculation mode CGHF + # DFH298 = -467000 J mol-1, GUI/FAN2003 + # S298 = -137 J mol-1 K-1, GUI/FAN2003 + + +K+ = K+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -282509.559 J mol-1, calculation mode CGHF + # DFH298 = -252140 J mol-1, GUI/FAN2003 + # S298 = 101.2 J mol-1 K-1, GUI/FAN2003 + + + +####### SecondaryMaster Species ######## + + +2.00000000 H+ +2.00000000 e- = 1 H2 + log_k -3.106 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = 17729.676491993 J mol-1, calculation mode CGHF + # DFH298 = -4098.4347717033 J mol-1, calculation mode CR + # S298 = 57.468156083528 J mol-1 K-1, calculation mode CR + + -analytical_expression -52.9503 0 2400.9753 16.889231398602 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 353.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from equation 2 at page 1 of YOU/BAT1981: + # ln(x(H2))=-48.1611+55.2845/(T/100K)+16.8893ln(T/100K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 52.9503 ; b = 0 ; c = 0 ; d = -2400.9753 ; e = 0 ; f = -7.3349 + # LOGKT value reference: YOU/BAT1981 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + + +2.00000000 H2O -4.00000000 H+ -4.00000000 e- = 1 O2 + log_k -85.981 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Moog + # ref. state data + # DFG298 = 0 J mol-1, calculation mode CGHF + # DFH298 = 0 J mol-1, Definition/Convention + # S298 = 205.152 J mol-1 K-1, COX/WAG1989 + + -analytical_expression -44.418370085623 0 -26728.831115858 19.433219512746 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -44.418370085623 ; b = 0 ; c = 0 ; d = -26728.831115858 ; e = 0 ; f = 8.43974 + # Editor: Moog + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 571660 -326.612 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 97379.367799999 -326.612 0 0 0 0 + + -1.00000000 H2O +1.00000000 SeO4-2 +2.00000000 H+ +2.00000000 e- = 1 SeO3-2 + log_k 28.039 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -362392.37305 J mol-1, calculation mode CGHF + # DFH298 = -507160 J mol-1, OLI/NOL2005 + # S298 = -5.055 J mol-1 K-1, OLI/NOL2005 + + -analytical_expression -5.1580405926442 0 9897.6922724066 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -5.1580405926442 ; b = 0 ; c = 0 ; d = 9897.6922724066 ; e = 0 ; f = 0 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -189490 98.75 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -391834.68555 98.75 0 0 0 0 + + +2.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 -1.00000000 e- = 1 NpO2+ + log_k -10.212 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Marquardt + # ref. state data + # DFG298 = -907765.1256 J mol-1, calculation mode CGHF + # DFH298 = -978181 J mol-1, GUI/FAN2003 + # S298 = -45.904 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (U<4+>): 4H<+>+UO2<2+>+2e<-> = 2H2O+U<4+> + -2.00000000 H2O +4.00000000 H+ +1.00000000 UO2+2 +2.00000000 e- = 1 U+4 + log_k 9.038 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H<+>+UO2<2+>+2e<-> = 2H2O+U<4+>; original value 9.038+-0.041 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -529859.36487545 J mol-1, calculation mode CRLOGK + # DFH298 = -591200 J mol-1, GUI/FAN2003 + # S298 = -416.89749832149 J mol-1 K-1, calculation mode CGHF + + + -1.00000000 H2O +4.00000000 H+ +1.00000000 TcO4- +3.00000000 e- = 1 TcO(OH)2 + log_k 29.429 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: RAR/RAN1999 + # Editor: Marquardt + # ref. state data + # DFG298 = -568247.47032792 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +####### Product Species ######## + +1.00000000 Am+3 +2.00000000 Cl- = 1 AmCl2+ + log_k -0.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # data description: value calculated from a selected standard potential by NEA + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -856910.48974712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 H2O -2.00000000 H+ = 1 Am(OH)2+ + log_k -15.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -986786.90053312 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +1.00000000 H2O -1.00000000 H+ = 1 Am(OH)+2 + log_k -7.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -794740.11647738 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ = 1 Am(OH)3 + log_k -26.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1160567.9500899 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +1.00000000 SO4-2 = 1 Am(SO4)+ + log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1361538.737002 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 SO4-2 = 1 Am(SO4)2- + log_k 3.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2107826.4491144 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Cl- +1.00000000 Cm+3 = 1 CmCl2+ + log_k -0.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -854149.07574712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cl- +1.00000000 Cm+3 = 1 CmCl+2 + log_k 0.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -728524.58801242 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +2.00000000 H2O -2.00000000 H+ = 1 Cm(OH)2+ + log_k -15.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -984025.48653312 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +1.00000000 H2O -1.00000000 H+ = 1 Cm(OH)+2 + log_k -7.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -791978.70247738 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ = 1 Cm(OH)3 + log_k -26.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1157806.5360899 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +1.00000000 SO4-2 = 1 Cm(SO4)+ + log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1358777.323002 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +2.00000000 SO4-2 = 1 Cm(SO4)2- + log_k 3.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2105065.0351144 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 SO4-2 +1.00000000 U+4 = 1 U(SO4)+2 + log_k 9.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 2, 2 + # data description: assumed to be identical with value für the corresponding Np(IV) species; for THEREDA selected from + # reason of consistency with Pitzer parameters of [RAI/RAO1999] + # LOGK298 value reference: RAI/RAO1999 + # Editor: Richter + # ref. state data + # DFG298 = -1325236.2384537 J mol-1, calculation mode CRLOGK + # DFH298 = -1492540 J mol-1, calculation mode CR + # S298 = -199.26177304276 J mol-1 K-1, calculation mode CR + + + +2.00000000 SO4-2 +1.00000000 U+4 = 1 U(SO4)2 + log_k 11.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 2, 2 + # data description: assumed to be identical with value für the corresponding Np(IV) species; for THEREDA selected from + # reason of consistency with Pitzer parameters of [RAI/RAO1999] + # LOGK298 value reference: RAI/RAO1999 + # Editor: Richter + # ref. state data + # DFG298 = -2084652.4472372 J mol-1, calculation mode CRLOGK + # DFH298 = -2377180 J mol-1, calculation mode CR + # S298 = -46.226488965761 J mol-1 K-1, calculation mode CR + + + # pcon description (H2PO4<->): original equation: H<+>+HPO4<2->=H2PO4<->, original value 7.212+-0.013 + +2.00000000 H+ +1.00000000 PO4-3 = 1 H2PO4- + log_k 19.562 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: H<+>+HPO4<2->=H2PO4<->, original value 7.212+-0.013 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Scharge + # ref. state data + # DFG298 = -1137152.3909 J mol-1, calculation mode CGHF + # DFH298 = -1302600 J mol-1, GUI/FAN2003 + # S298 = 92.5 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 Am+3 +1.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ = 1 Ca(Am(OH)3)+2 + log_k -26.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1712803.2993868 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (UO2(PO4)<->): currently no Pitzer parameters available but species nevertheless necessary for modelling + +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(PO4)- + log_k 13.230 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: no Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2053559.4196691 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (UO2[SiO(OH)3]<+>): currently no Pitzer parameters available but species nevertheless necessary for modelling + -1.00000000 H+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 = 1 UO2(SiO(OH)3)+ + log_k -1.840 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: no Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2251231.3011981 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (H3PO4<0>): original equation: H<+>+H2PO4<->=H3PO4<0>, original value 8480+-600 + +3.00000000 H+ +1.00000000 PO4-3 = 1 H3PO4 + log_k 21.702 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: H<+>+H2PO4<->=H3PO4<0>, original value 2.140+-0.030 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Scharge + # ref. state data + # DFG298 = -1149367.238555 J mol-1, calculation mode CRLOGK + # DFH298 = -1294120 J mol-1, calculation mode CR + # S298 = 161.91035944108 J mol-1 K-1, calculation mode CR + + + +2.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)2- + log_k 12.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1725369.5787989 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)3-3 + log_k 15.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2265256.2408638 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)4-5 + log_k 13.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: NEC/FAN1998 + # Editor: Marquardt + # ref. state data + # DFG298 = -2781739.9306019 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +1.00000000 CO3-2 = 1 Am(CO3)+ + log_k 8.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1172261.8130473 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 CO3-2 = 1 Am(CO3)2- + log_k 12.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1728130.9927989 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +3.00000000 CO3-2 = 1 Am(CO3)3-3 + log_k 15.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2268017.6548638 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 = 1 Th(OH)4 + log_k -17.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: RAN/FUG2008 + # Editor: Marquardt + # ref. state data + # DFG298 = -1554023.936062 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 CO3-2 +3.00000000 H2O -3.00000000 H+ +1.00000000 Th+4 = 1 Th(OH)3(CO3)- + log_k -1.720 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 3 + # data description: Original reaction: ThO2(am) + H<+> + H2O + CO3<2-> = Th(OH)3(CO3)<-> logK = 6.78; FEL/RAI1997 + # Simplified chemical model according to FEL/RAI1997 or Th(OH)4(am) + CO3<2-> = Th(OH)3(CO3)<-> + + # OH<->; log K = -7.22, MAR/GAO2014 + # LOGK298 value reference: MAR/GAO2014 + # Editor: Marquardt + # ref. state data + # DFG298 = -1934285.4928068 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 U+4 = 1 U(OH)4 + log_k -10.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: 4OH<->+U<4+> = U(OH)4<0>; original value 46.000+-1.400; necessary for a wide pH + # range to describe the solubility; questionable whether the based measured metal concentrations + # (<10E-8M) come from mononuclear species + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1421340.2089663 J mol-1, calculation mode CRLOGK + # DFH298 = -1624637.9605663 J mol-1, calculation mode CGHF + # S298 = 40 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 Pu+4 +1.00000000 SO4-2 = 1 Pu(SO4)+2 + log_k 6.874 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original reaction: HSO4<-> + Pu<4+> --> H<+> + Pu(SO4)<2+>; logK=4.91 (GUI/FAN2003); Recalculated + # considering: H+ + SO4-2 = HSO4- logK = 1.9641 [THEREDA] + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1261230.1470247 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)2(CO3)2-2 + log_k 18.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Simplified chemical model according to RAI/HES1999 Original reaction: Pu<4+> + 2 CO2<2-> + 2 OH<-> = + # Pu(OH)2(CO3)2<2->; log K = 44.76; RAI/HES1999 + # LOGK298 value reference: RAI/HES1999a + # Editor: Marquardt + # ref. state data + # DFG298 = -2112182.866444 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)3+ + log_k -2.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1176280.4516289 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)4 + log_k -8.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1378030.9071372 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)2+2 + log_k 0.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -955693.45741855 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 U+4 = 1 U(OH)+3 + log_k -0.540 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -763917.33827875 J mol-1, calculation mode CRLOGK + # DFH298 = -830119.61101049 J mol-1, calculation mode CR + # S298 = -199.94749832149 J mol-1 K-1, calculation mode CR + + + +1.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3) + log_k 9.940 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1537188.4247873 J mol-1, calculation mode CRLOGK + # DFH298 = -1689230 J mol-1, calculation mode CR + # S298 = 58.86982910505 J mol-1 K-1, calculation mode CR + + + # pcon description (Np(CO3)5<6->): LOGK298 (original reaction): -1.070 + +5.00000000 CO3-2 +1.00000000 Np+4 = 1 Np(CO3)5-6 + log_k 35.610 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3334535.902221 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Np(OH)4<0>): LOGK298 = 47.7 for the original reaction + +4.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)4 + log_k -8.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 2 + # LOGK298 value reference: NEC/KIM2001 + # Editor: Marquardt + # ref. state data + # DFG298 = -1392958.1720434 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Np(OH)2(CO3)2<2->): LOGK295 = -4.44 for the original reaction + +2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)2(CO3)2-2 + log_k 16.950 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: RAI/HES1999 + # Editor: Marquardt + # ref. state data + # DFG298 = -2118605.1487241 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (NpCl<3+>): Pitzer parameters are not available or this species. However, the lack of these ion interaction + # parameters has no effect on calculations performed under repository-relevant pH conditions + # (near-neutral to alkaline) + +1.00000000 Cl- +1.00000000 Np+4 = 1 NpCl+3 + log_k 1.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -631554.08847138 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)+3 + log_k 0.550 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -732053.39571701 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Np(OH)3<+>): LOGK298 = 39.2 for the original reaction + +3.00000000 H2O -3.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)3+ + log_k -2.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 3, 2 + # data description: Estimated value from correlations and with electrostatic model by NEC/KIM2000 + # LOGK298 value reference: NEC/KIM2001 + # Editor: Marquardt + # ref. state data + # DFG298 = -1187212.0871134 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)2+2 + log_k 0.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -968052.10341082 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)2-2 + log_k 16.610 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2103160.8389336 J mol-1, calculation mode CRLOGK + # DFH298 = -2350960 J mol-1, calculation mode CR + # S298 = 181.84515882375 J mol-1 K-1, calculation mode CR + + + +1.00000000 Am+3 +1.00000000 Cl- = 1 AmCl+2 + log_k 0.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # data description: value calculated from a selected standard potential by NEA + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -731286.00201242 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +4.00000000 H2O -4.00000000 H+ = 1 Am(OH)4- + log_k -40.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 3 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1314941.6567416 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ = 1 Ca2(Am(OH)4)+3 + log_k -37.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -2440532.1108498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Ca+2 +1.00000000 Cm+3 +4.00000000 H2O -4.00000000 H+ = 1 Ca2(Cm(OH)4)+3 + log_k -37.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -2437770.6968498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +3.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ = 1 Ca3(Am(OH)6)+3 + log_k -60.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -3333479.9088232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 Ca+2 +1.00000000 Cm+3 +6.00000000 H2O -6.00000000 H+ = 1 Ca3(Cm(OH)6)+3 + log_k -60.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -3330718.4948232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Ca+2 +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ = 1 Ca(Cm(OH)3)+2 + log_k -26.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1710041.8853868 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)3-4 + log_k 21.840 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2660913.6725553 J mol-1, calculation mode CRLOGK + # DFH298 = -3083890 J mol-1, calculation mode CR + # S298 = 38.445943384991 J mol-1 K-1, calculation mode CR + + + +1.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)- + log_k 4.962 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1463988.2039574 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)3-5 + log_k 5.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original equation: NpO2(CO3)2<3-> + CO2<2-> = NpO2(CO3)3<5-> log K = -1.034 +- 0.110 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2522858.6781701 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)2-3 + log_k 6.534 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original equation: NpO2CO3<-> + CO2<2-> = NpO2(CO3)2<3-> log K = 1.572 +- 0.083 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2000861.01983 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (UO2(HPO4)<0>): currently no Pitzer parameters available but species nevertheless necessary for modelling + +1.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(HPO4) + log_k 19.590 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: HPO4<2-> + UO2<2+> = UO2(HPO4)<0>, original value 7.240+-0.260; no Pitzer + # parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2089862.5669857 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (UO2(H3PO4)<2+>): currently no Pitzer parameters available but species nevertheless necessary for modelling + +3.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H3PO4)+2 + log_k 22.462 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: H3PO4<0> + UO2<2+> = UO2H3PO4<2+>, original value 0.760+-0.150; no Pitzer + # parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2106256.0636985 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +4.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)2 + log_k 43.044 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: 2H3PO4<0> + UO2<2+> = 2H+ + UO2(H2PO4)2<0>, original value 0.640+-0.110; no + # Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3249230.2951789 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 Pu+4 +2.00000000 SO4-2 = 1 Pu(SO4)2 + log_k 11.110 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: 2 HSO4<-> + Pu<4+> = 2 H<+> + Pu(SO4)2<0>; log K = 7.180 +- 0.320; (GUI/FAN2003); Recalculated + # considering: H+ + SO4-2 = HSO4- logK = 1.9641 [Thereda] + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2029413.3375635 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 CO3-2 +1.00000000 Pu+4 = 1 Pu(CO3)4-4 + log_k 37.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2800784.650344 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 CO3-2 +1.00000000 Pu+4 = 1 Pu(CO3)5-6 + log_k 35.650 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3320978.5674023 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (PuCl<3+>): No Pitzer parameters have been selected, because there are no experimental data available.The lack + # of these ion interaction parameters has no effect on calculations performed under + # repository-relevant pH conditions (near-neutral to alkaline). + +1.00000000 Cl- +1.00000000 Pu+4 = 1 PuCl+3 + log_k 1.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -619480.84458065 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (NpO2(CO3)2(OH)<4->): No Pitzer parameters available, but species important for modelling at high pH values and high CO2 + # partial pressures + +2.00000000 CO3-2 +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(CO3)2(OH)-4 + log_k -5.306 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: original reaction: NpO2(CO3)3<5-> + OH<-> = NpO2(CO3)2OH<4-> + CO3<2->, logK298 = 3.195 +- 1.164 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2170418.1182839 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(OH) + log_k -11.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1080404.5667506 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(OH)2- + log_k -23.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1247335.9658703 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)2 + log_k -12.150 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1357478.6347243 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)3- + log_k -20.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -1545815.19146 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)4-2 + log_k -31.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: in [ALT/BRE2004] with -31.92+-0.33; from solubility data [NEC/ALT2003a] (contribution to proceeding, + # value of logK only at the resp. poster), for consistency reasons different from the value of + # [GUI/FAN2003] (-32.40+-0.68) + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -1719025.4368137 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 SO4-2 +1.00000000 UO2+2 = 1 UO2(SO4) + log_k 3.150 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1714535.5408974 J mol-1, calculation mode CRLOGK + # DFH298 = -1908840 J mol-1, calculation mode CR + # S298 = 46.009578306722 J mol-1 K-1, calculation mode CR + + + +2.00000000 SO4-2 +1.00000000 UO2+2 = 1 UO2(SO4)2-2 + log_k 4.140 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2464190.997808 J mol-1, calculation mode CRLOGK + # DFH298 = -2802580 J mol-1, calculation mode CR + # S298 = 135.78563000588 J mol-1 K-1, calculation mode CR + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)+ + log_k -5.250 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1159723.8086377 J mol-1, calculation mode CRLOGK + # DFH298 = -1261371.4918377 J mol-1, calculation mode CGHF + # S298 = 17 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 TcO(OH)2 = 1 TcO(OH)3- + log_k -10.520 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: YAL2015 + # Editor: Marquardt + # ref. state data + # DFG298 = -745339.18426265 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +2.00000000 UO2+2 = 1 (UO2)2(OH)2+2 + log_k -5.620 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2347302.8623862 J mol-1, calculation mode CRLOGK + # DFH298 = -2572065.0287862 J mol-1, calculation mode CGHF + # S298 = -38 J mol-1 K-1, GUI/FAN2003 + + + +4.00000000 H2O -4.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)4+2 + log_k -11.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3738287.7038321 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 H2O -5.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)5+ + log_k -15.550 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3954593.6665192 J mol-1, calculation mode CRLOGK + # DFH298 = -4389086.4689192 J mol-1, calculation mode CGHF + # S298 = 83 J mol-1 K-1, GUI/FAN2003 + + + +7.00000000 H2O -7.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)7- + log_k -32.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -4333835.3989044 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +7.00000000 H2O -7.00000000 H+ +4.00000000 UO2+2 = 1 (UO2)4(OH)7+ + log_k -21.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -5345178.9450229 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ +1.00000000 Nd+3 = 1 Ca2(Nd(OH)4)+3 + log_k -37.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -2513532.4408498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ +1.00000000 Nd+3 = 1 Ca3(Nd(OH)6)+3 + log_k -60.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -3406480.2388232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 = 1 Ca(Nd(OH)3)+2 + log_k -26.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1785803.6293868 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Cl- +1.00000000 Nd+3 = 1 NdCl2+ + log_k -0.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -929910.81974712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cl- +1.00000000 Nd+3 = 1 NdCl+2 + log_k 0.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -804286.33201242 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 CO3-2 +1.00000000 Th+4 = 1 Th(CO3)5-6 + log_k 29.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: Simplified chemical model according to FEL/RAI1997 ThO2(am) + 4H<+> + 5CO3<2-> = Th(CO3)5<6-> + + # 2H2O; log K = 37.6; FEL/RAI1997 or Th(OH)4(am) + 5CO3<2-> = Th(CO§)5<6-> + 4 OH<->; log K = -18.4; + # MAR/GAO2014 + # LOGK298 value reference: FEL/RAI1997 + # Editor: Marquardt + # ref. state data + # DFG298 = -3510385.4950997 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)+ + log_k 22.822 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: H3PO4<0>+UO2<2+>=H<+>+UO2H2PO4<+>, original value 1.120+-0.060; no Pitzer + # parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2108310.9588296 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)+3 + log_k 0.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -718553.14131855 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)(H3PO4)+ + log_k 45.054 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original reaction: 2H3PO4<0> + UO2<2+> = H<+> + UO2(H2PO4)(H3PO4)<+>, original value 1.650+-0.110; + # no Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3260703.459661 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +4.00000000 CO3-2 +1.00000000 U+4 = 1 U(CO3)4-4 + log_k 35.120 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: U(CO3)5<6-> = U(CO3)4<4-> + CO3<2->; original value 1.120+-0.250 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2841924.8962013 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 CO3-2 +1.00000000 U+4 = 1 U(CO3)5-6 + log_k 32.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: value chosen by [NEC/FAN2001] (also in THEREDA) by reason of consistency with correspondent Pitzer + # parameters (and not the value of [GUI/FAN2003]), original reaction UO2(am)+5CO3<2->+4H<+> = + # U(CO3)5<6->+2H2O, logK=33.8 + # LOGK298 value reference: RAI/FEL1998 + # Editor: Richter + # ref. state data + # DFG298 = -3354013.3935757 J mol-1, calculation mode CRLOGK + # DFH298 = -3987350 J mol-1, calculation mode CR + # S298 = -114.64213151824 J mol-1 K-1, calculation mode CR + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)2+ + log_k -15.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1056362.4053146 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)+2 + log_k -7.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -866598.8380712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)3 + log_k -26.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1233568.2800899 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)4- + log_k -40.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1387941.9867416 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 U+4 = 1 U(OH)2(CO3)2-2 + log_k 14.360 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # data description: original reaction: UO2(am) + 2 HCO3<-> = U(OH)2(CO3)2<2-> logK=-4.8; no other data for ternary + # complexes available, therefore data entry despite of deficiencies in [RAI/FEL1998]; uncertainty + # estimated by [NEC/FAN2001] + # LOGK298 value reference: NEC/FAN2001 + # Editor: Richter + # ref. state data + # DFG298 = -2141907.0282394 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 U+4 = 1 U(OH)2+2 + log_k -1.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 3, 2 + # data description: original reaction U<4+> + 2OH<-> = U(OH)2<2+>, original value logK=26.9+-1 + # LOGK298 value reference: NEC/FAN2001 + # Editor: Richter + # ref. state data + # DFG298 = -997861.15084144 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 U+4 = 1 U(OH)3+ + log_k -4.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients; original reaction U<4+> + 3OH<-> = U(OH)3<+>, original + # value logK=37.3+-1 + # LOGK298 value reference: NEC/FAN2001 + # Editor: Richter + # ref. state data + # DFG298 = -1214452.5156301 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 Ca+2 +5.00000000 H2O -5.00000000 H+ +1.00000000 NpO2+ = 1 Ca3(NpO2(OH)5)+2 + log_k -54.790 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -3439141.5437259 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ +1.00000000 NpO2+ = 1 Ca(NpO2(OH)2)+ + log_k -20.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -1816467.1195787 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 Cl- +1.00000000 NpO2+ = 1 NpO2Cl + log_k -1.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -1030992.2356817 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 H+ +1.00000000 PO4-3 = 1 HPO4-2 + log_k 12.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Masterspezies in NEA-TDB + # LOGK298 value reference: GUI/FAN2003 + # Editor: Scharge + # ref. state data + # DFG298 = -1095985.4909 J mol-1, calculation mode CGHF + # DFH298 = -1299000 J mol-1, GUI/FAN2003 + # S298 = -33.5 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ = 1 Al+3 + log_k 22.879 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -487741.47328959 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -28.8659 0 10341.6 6.8940894364552 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -28.8659 ; b = 0 ; c = 0 ; d = 10341.6 ; e = 0 ; f = 2.994065 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -197988.55430808 552.63381002954 -57.320975560301 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -555135.89795808 552.63381002954 -57.320975560301 0 0 0 + + +1.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)+ + log_k 8.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1169500.3990474 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca4[Th(OH)8]<4+>): LOGK298 (original reaction) : 48.5 + +4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Th+4 = 1 Ca4(Th(OH)8)+4 + log_k -63.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/NEC2010 + # Editor: Marquardt + # ref. state data + # DFG298 = -4450669.0768366 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca4[Pu(OH)8]<4+>): LOGK298 (original reaction): 55.0 + +4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Pu+4 = 1 Ca4(Pu(OH)8)+4 + log_k -57.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS + # contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and + # characterized by EXAFS measurements + # LOGK298 value reference: FEL/NEC2010 + # Editor: Marquardt + # ref. state data + # DFG298 = -4260976.7470376 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca4[Np(OH)8]<4+>): LOGK298 (original reaction): 55.1 + +4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Np+4 = 1 Ca4(Np(OH)8)+4 + log_k -56.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/NEC2010 + # Editor: Marquardt + # ref. state data + # DFG298 = -4275333.2077407 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + -2.00000000 H+ +1.00000000 Si(OH)4 = 1 SiO2(OH)2-2 + log_k -23.140 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1177099.5245839 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -10.0006 0 -3917.5 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -10.0006 ; b = 0 ; c = 0 ; d = -3917.5 ; e = 0 ; f = 0 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75000.015616722 191.46015473557 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1234183.3697183 191.46015473557 0 0 0 0 + + -1.00000000 H+ +1.00000000 Si(OH)4 = 1 SiO(OH)3- + log_k -9.810 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1253187.5492019 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -5.3251 0 -1337.17 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -5.3251 ; b = 0 ; c = 0 ; d = -1337.17 ; e = 0 ; f = 0 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 25599.941514285 101.94833009843 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1283583.4438207 101.94833009843 0 0 0 0 + + # pcon description (Al(OH)3<0>): Recalculated to THEREDA basic species Al(OH)4<-> + +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ = 1 Al(OH)3 + log_k 6.447 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1105365.8720232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -74.3979 0 5207.15 25.61379000546 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -74.3979 ; b = 0 ; c = 0 ; d = 5207.15 ; e = 0 ; f = 11.12392766 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -99690.193061548 1424.3378843271 -212.9661131383 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1168258.4850115 1424.3378843271 -212.9661131383 0 0 0 + + +1.00000000 Ca+2 -2.00000000 H+ +1.00000000 Si(OH)4 = 1 CaSiO2(OH)2 + log_k -18.540 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1756162.4395818 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 0 -5527.701 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -5527.701 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 105827.09925324 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1756162.4395818 0 0 0 0 0 + + +1.00000000 Ca+2 -1.00000000 H+ +1.00000000 Si(OH)4 = 1 CaSiO(OH)3+ + log_k -8.610 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1812843.5331964 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -3.9024 0 -1403.5586 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -3.9024 ; b = 0 ; c = 0 ; d = -1403.5586 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 26870.942417099 74.71092812832 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1835118.5964179 74.71092812832 0 0 0 0 + + -2.00000000 H+ +1.00000000 Mg+2 +1.00000000 Si(OH)4 = 1 MgSiO2(OH)2 + log_k -17.440 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1665010.2638158 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 0 -5199.736 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -5199.736 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 99548.253019229 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1665010.2638158 0 0 0 0 0 + + # pcon description (Al(OH)2<+>): Recalculated to THEREDA basic species Al(OH)4<-> + +1.00000000 Al(OH)4- -2.00000000 H2O +2.00000000 H+ = 1 Al(OH)2+ + log_k 12.285 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -901551.24848466 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -69.227 0 7299.6 23.047290299741 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -69.227 ; b = 0 ; c = 0 ; d = 7299.6 ; e = 0 ; f = 10.009311 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -139749.8695586 1325.3416926864 -191.6269256701 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -971177.8454086 1325.3416926864 -191.6269256701 0 0 0 + + # pcon description (Al(OH)<2+>): Recalculated to THEREDA basic species Al(OH)4<-> + +1.00000000 Al(OH)4- -3.00000000 H2O +3.00000000 H+ = 1 Al(OH)+2 + log_k 17.922 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -696585.43118008 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -69.5962 0 9721.324 22.19190066096 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -69.5962 ; b = 0 ; c = 0 ; d = 9721.324 ; e = 0 ; f = 9.63782 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -186113.45292028 1332.4099775021 -184.51477996456 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -780401.11267028 1332.4099775021 -184.51477996456 0 0 0 + + -1.00000000 H+ +1.00000000 Mg+2 +1.00000000 Si(OH)4 = 1 MgSiO(OH)3+ + log_k -8.310 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1717125.6364734 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -4.4029 0 -1164.8523 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -4.4029 ; b = 0 ; c = 0 ; d = -1164.8523 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 22300.942103682 84.292933952486 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1742257.5747313 84.292933952486 0 0 0 0 + + +1.00000000 Al(OH)4- -4.00000000 H2O +3.00000000 H+ +1.00000000 Si(OH)4 = 1 AlSiO(OH)3+2 + log_k 20.469 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1783167.1436091 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 38.8404324 0 7805.918168 -18.005272299872 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 273.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 38.8404324 ; b = 0 ; c = 0 ; d = 7805.918168 ; e = 0 ; f = -7.819590405 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -149443.26343404 -743.5949040358 149.70501659001 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1815773.992419 -743.5949040358 149.70501659001 0 0 0 + + +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 Si(OH)4 = 1 Al(OH)6SiO- + log_k 3.600 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -2398300.6285963 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 0 1073.34 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = 1073.34 ; e = 0 ; f = 0 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -20548.951311309 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2398300.6285963 0 0 0 0 0 + + +1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ +1.00000000 SO4-2 = 1 AlSO4+ + log_k 26.779 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1254006.8540738 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -88.6135 0 12390.215 29.839299991122 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -88.6135 ; b = 0 ; c = 0 ; d = 12390.215 ; e = 0 ; f = 12.95904333 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -237209.01556976 1696.4936525469 -248.09915816918 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1338360.8545198 1696.4936525469 -248.09915816918 0 0 0 + + +1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ +2.00000000 SO4-2 = 1 Al(SO4)2- + log_k 28.780 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -2009436.6348054 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -158.2422 0 15847.288 54.101499993809 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -158.2422 ; b = 0 ; c = 0 ; d = 15847.288 ; e = 0 ; f = 23.49598291 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -303394.21760885 3029.5258382194 -449.82746271352 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2148550.5518589 3029.5258382194 -449.82746271352 0 0 0 + + +2.00000000 H+ +1.00000000 SeO3-2 = 1 H2SeO3 + log_k 11.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Recalculated from original equation: H2SeO3<0> + H2O(l) <=> HSeO3<-> + H<+> pKs1 = 2.70 ± 0.06 and + # HSeO3<-> + H2O(l) <=> SeO3<2-> + H<+> pKs2 = 8.54 ± 0.04 + # LOGK298 value reference: SEB/POT2001 + # Editor: Bok + # ref. state data + # DFG298 = -426550.76547753 J mol-1, calculation mode CRLOGK + # DFH298 = -505320 J mol-1, OLI/NOL2005 + # S298 = 216.30469286443 J mol-1 K-1, calculation mode CGHF + + + +1.00000000 H+ +1.00000000 SeO3-2 = 1 HSeO3- + log_k 8.540 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SEB/POT2001 + # Editor: Bok + # ref. state data + # DFG298 = -411139.05199405 J mol-1, calculation mode CRLOGK + # DFH298 = -512330 J mol-1, OLI/NOL2005 + # S298 = 141.10189734714 J mol-1 K-1, calculation mode CGHF + + + # pcon description (Tc3O5<2+>): Original LOGK298: –1.50 ± 0.10 + -4.00000000 H2O +2.00000000 H+ +3.00000000 TcO(OH)2 = 1 Tc3O5+2 + log_k 21.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -881187.26706088 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (Ca3TcO(OH)5<3+>): Original log K = -41.65 +- 0.30 + +3.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ +1.00000000 TcO(OH)2 = 1 Ca3TcO(OH)5+3 + log_k -32.850 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original lOGK298 in YAL/GAO2016: -41.65 +- 0.30 Original reaction: TcO2 ·0.6H2O(s) + 3Ca<2+> + + # 3.4H2O ⇔ Ca3[TcO(OH)5]<3+> + 3H<+> + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -2750577.6984122 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (Mg3TcO(OH)5<3+>): Original LOGK298: -40.32 +- 0.5 + +3.00000000 H2O -3.00000000 H+ +3.00000000 Mg+2 +1.00000000 TcO(OH)2 = 1 Mg3TcO(OH)5+3 + log_k -31.520 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -2465876.3283134 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (CO2<0>): original value 6.354+-0.020 + +1.00000000 CO3-2 -1.00000000 H2O +2.00000000 H+ = 1 CO2 + log_k 16.675 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: H+ + HCO3<-> = CO2(0) + H2O(l). original value 6.354+-0.020 + # LOGK298 value reference: DEV/VAN2012a + # Editor: Freyer + # ref. state data + # DFG298 = -385943.6526 J mol-1, calculation mode CGHF + # DFH298 = -413253 J mol-1, DEV/VAN2012a + # S298 = 119.296 J mol-1 K-1, DEV/VAN2012a + + + +1.00000000 CO3-2 +1.00000000 Ca+2 = 1 Ca(CO3) + log_k 3.191 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1098921.8903 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Ca+2 +1.00000000 SO4-2 = 1 Ca(SO4) + log_k -0.871 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1291841.4821757 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -11.252812221874 0.034822256608992 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -11.252812221874 ; b = 0.034822256608992 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 215.4333318 0 -0.666666662 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1296810.6488 215.4333318 0 -0.666666662 0 0 + + +1.00000000 CO3-2 +1.00000000 H+ = 1 HCO3- + log_k 10.328 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: logK298 calculated from equation 91 + # LOGK298 value reference: DEV/VAN2012 + # Editor: Freyer + # ref. state data + # DFG298 = -586853.07275 J mol-1, calculation mode CGHF + # DFH298 = -689928 J mol-1, DEV/VAN2012 + # S298 = 98.433 J mol-1 K-1, DEV/VAN2012 + + + +1.00000000 H+ +1.00000000 SO4-2 = 1 HSO4- + log_k 1.964 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -755315.0753 J mol-1, calculation mode CGHF + # DFH298 = -886900 J mol-1, GUI/FAN2003 + # S298 = 131.7 J mol-1 K-1, GUI/FAN2003 + + -analytical_expression -562.44628148478 -0.24778482240618 13261.66525775 235.96196199411 0 0.00011176377448174 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -562.44628148478 ; b = -0.24778482240618 ; c = 0.00011176377448174 ; d = 13261.66525775 ; e = 0 ; f = 102.4769780331 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -253892.5093 10767.94618 -1961.905733 4.74380171 -0.0021397 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -997897.0046 10767.94618 -1961.905733 4.74380171 -0.0021397 0 + + +1.00000000 CO3-2 +1.00000000 Mg+2 = 1 Mg(CO3) + log_k 2.928 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -999990.5453 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Mg+2 = 1 Mg(OH)+ + log_k -11.695 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -625759.39169153 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 287.0244907778 0 -23193.925579456 -96.066054038126 1274024.500343 2.756512441335E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 287.0244907778 ; b = 0 ; c = 2.756512441335E-5 ; d = -23193.925579456 ; e = 1274024.500343 ; f = -41.720957166978 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 444044.0813 -5495.03903 798.7412063 0 -0.00052773 -24391000 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -248471.3663 -5495.03903 798.7412063 0 -0.00052773 -24391000 + + +1.00000000 H2O -1.00000000 H+ = 1 OH- + log_k -14.001 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -157221.19901114 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 1290.0980815081 0.4403994787103 -51079.872234993 -512.89059330086 1781367.3715591 -0.00016881605518655 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 523.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 1290.0980815081 ; b = 0.4403994787103 ; c = -0.00016881605518655 ; d = -51079.872234993 ; e = 1781367.3715591 ; f = -222.74555449065 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 977916.173 -24698.7262 4264.428838 -8.43137921 0.003231957 -34104000 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 740776.173 -24698.7262 4264.428838 -8.43137921 0.003231957 -34104000 + + +1.00000000 Ca+2 +1.00000000 K+ +1.00000000 SO4-2 = 1 KCa(SO4)+ + log_k 1.226 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1586320.2078 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 4.0219706664923 0 -833.51685726084 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 4.0219706664923 ; b = 0 ; c = 0 ; d = -833.51685726084 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 15957.55 -77 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1563362.6578 -77 0 0 0 0 + + +1.00000000 K+ +1.00000000 Mg+2 +1.00000000 SO4-2 = 1 KMg(SO4)+ + log_k -2.540 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1467389.1858 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 15.670015583736 0 -5429.3992328382 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 15.670015583736 ; b = 0 ; c = 0 ; d = -5429.3992328382 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 103945 -300 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1377944.1858 -300 0 0 0 0 + + +4.00000000 H2O -4.00000000 H+ +3.00000000 Mg+2 = 1 Mg3(OH)4+2 + log_k -39.388 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2089857.0865872 J mol-1, calculation mode CGHF + # DFH298 = -2252850.9662618 J mol-1, calculation mode CR + # S298 = 92.309848819027 J mol-1 K-1, calculation mode CR + + -analytical_expression 66.848046206647 -0.092526218683435 -23449.368275276 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 66.848046206647 ; b = -0.092526218683435 ; c = 0 ; d = -23449.368275276 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 448934.4918 -1279.7954 0 1.7714 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1865752.1671 -1279.7954 0 1.7714 0 0 + + +PHASES + +####### Solid Phases ######## +(UO2)(H2PO4)2:3H2O(cr) + 1 UO2(H2PO4)2:3H2O = +3.00000000 H2O +4.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 + log_k -45.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 3, 1 + # data description: original equation: UO2(H2PO4)2:3H2O(cr) + 2H+ = UO2<2+> + 2H3PO4<0> + 3H2O(l), original value + # logK=-1.7; not thermodynamic stable at low phosphoric acid concentration, not selected by + # [GRE/FUG1992] but given as a guideline + # LOGK298 value reference: GRE/FUG1992 + # Editor: Richter + # ref. state data + # DFG298 = -3972386.9778945 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +(UO2)3(PO4)2:4H2O(cr) + 1 (UO2)3(PO4)2:4H2O = +4.00000000 H2O +2.00000000 PO4-3 +3.00000000 UO2+2 + log_k -49.364 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H2O(l)+2H3PO4<0> + 3UO2<2+> = 6H<+> + (UO2)3(PO4)2:4H2O(cr), original value + # 5.960+-0.300 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -6138967.8116143 J mol-1, calculation mode CRLOGK + # DFH298 = -6739104.4058143 J mol-1, calculation mode CGHF + # S298 = 589 J mol-1 K-1, GUI/FAN2003 + + +(UO2)3(PO4)2:6H2O(cr) + 1 (UO2)3(PO4)2:6H2O = +6.00000000 H2O +2.00000000 PO4-3 +3.00000000 UO2+2 + log_k -49.910 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: original reaction: (UO2)3(PO4)2:4H2O(cr) + 2H2O(g) = (UO2)3(PO4)2:6H2O(cr), logK <3.54!; not given + # in table 3-2 but given as guideline + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -6613024.853 J mol-1, calculation mode CGHF + # DFH298 = -7328400 J mol-1, GUI/FAN2003 + # S298 = 669 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 +Al(OH)3(am) + 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ + log_k -13.759 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1147103.1748245 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 21.76778 0 -4668.80238 -8.0289760641647 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 373.15 K + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -21.76778 ; b = 0 ; c = 0 ; d = 4668.80238 ; e = 0 ; f = 3.48694 + # LOGKT value reference: LOT/MAT2008 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -89383.599594483 416.74124823009 -66.757001775258 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1157951.8915445 416.74124823009 -66.757001775258 0 0 0 + +Am(CO3)(OH):0.5H2O(cr) + 1 Am(CO3)(OH):0.5H2O = +1.00000000 Am+3 +1.00000000 CO3-2 +1.50000000 H2O -1.00000000 H+ + log_k -8.399 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: Am<3+> + CO3<2> + OH<-> + 0.5H2O(l) = AmCO3OH:0.5H2O(c). log K=22.4 (GUI/FAN2003) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1530249.7959677 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Am(CO3)(OH)_hyd(am) + 1 Am(CO3)(OH) = +1.00000000 Am+3 +1.00000000 CO3-2 +1.00000000 H2O -1.00000000 H+ + log_k -6.199 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: Am<3+> + CO3<2> + OH<-> = AmCO3OH(am.hyd). log K=20.2 +- 1.0 (GUI/FAN2003) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1399121.9454497 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Am(OH)3(am) + 1 Am(OH)3 = +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ + log_k 16.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1213652.7409775 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Am(OH)3(cr) +# 1 Am(OH)3 = +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ +# log_k 15.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1221073.1956177 J mol-1, calculation mode CRLOGK + # DFH298 = -1353197.7718177 J mol-1, calculation mode CGHF + # S298 = 116 J mol-1 K-1, GUI/FAN2003 +# + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Am2(CO3)3_hyd(am) +# 1 Am2(CO3)3 = +2.00000000 Am+3 +3.00000000 CO3-2 +# log_k -33.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2971743.3312327 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +Anhydrite + 1 Ca(SO4) = +1.00000000 Ca+2 +1.00000000 SO4-2 + log_k -4.420 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1322039.7857266 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 4186.2045612032 2.4753381957423 -85377.753615908 -1829.2159544891 0 -0.0013050746205522 + # datatype: LOGKT, si unit: - + # temperature range min - max: 293.15 - 383.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -4186.2045612032 ; b = -2.4753381957423 ; c = 0.0013050746205522 ; d = 85377.753615908 ; e = 0 ; f = 794.41839524403 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -1634543.7531891 80144.23225363 -15209.0160536 47.389963 -0.0249854497 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2931354.4019891 80144.23225363 -15209.0160536 47.389963 -0.0249854497 0 + +Antarcticite + 1 CaCl2:6H2O = +1.00000000 Ca+2 +2.00000000 Cl- +6.00000000 H2O + log_k 4.234 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2213919.7097537 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 21565.815042035 6.3472651968667 -852743.80860219 -8422.9789266486 35200339.990187 -0.0016623640498777 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 300.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -21565.815042035 ; b = -6.3472651968667 ; c = 0.0016623640498777 ; d = 852743.80860219 ; e = -35200339.990187 ; f = 3658.0532690309 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -16325646.979329 412874.15944407 -70032.85828562 121.51740047 -0.0318257 673905009.25962 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -18563731.767279 412874.15944407 -70032.85828562 121.51740047 -0.0318257 673905009.25962 + +Aragonite + 1 Ca(CO3) = +1.00000000 CO3-2 +1.00000000 Ca+2 + log_k -8.289 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1128018.1403 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Arcanite + 1 K2(SO4) = +2.00000000 K+ +1.00000000 SO4-2 + log_k -1.776 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1319162.4711677 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 36.130960379036 -0.078536628200605 -5636.9008583774 0 0 4.9663408734635E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 423.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -36.130960379036 ; b = 0.078536628200605 ; c = -4.9663408734635E-5 ; d = 5636.9008583774 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -107917.5862 691.7215912 0 -1.503571476 0.0009507982006 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1416941.1995 691.7215912 0 -1.503571476 0.0009507982006 0 + +Autunite + 1 Ca((UO2)2(PO4)2):3H2O = +1.00000000 Ca+2 +3.00000000 H2O +2.00000000 PO4-3 +2.00000000 UO2+2 + log_k -48.360 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 4 + # data description: transition reaction UO2<2+>+H2O+Ca[(UO2)2(PO4)2]:3H2O to (UO2)3(PO4)2:4H20+Ca<2+>; based on standard + # state Gibbs free energies of formation from [GOR/SHV2009 ] and from [COX/WAG1989] results a DRG is + # -5.72 kJ/mol corresponding to a log K=1.00 + # LOGK298 value reference: GOR/SHV2009 + # Editor: Richter + # ref. state data + # DFG298 = -5496352.0616153 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Becquerelite + 1 Ca(UO2)6O4(OH)6:8H2O = +1.00000000 Ca+2 +18.00000000 H2O -14.00000000 H+ +6.00000000 UO2+2 + log_k 40.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -10305460.420248 J mol-1, calculation mode CRLOGK + # DFH298 = -11389200 J mol-1, KUB/HEL2006 + # S298 = 1222.6696385974 J mol-1 K-1, calculation mode CGHF + + +Bischofite + 1 MgCl2:6H2O = +2.00000000 Cl- +6.00000000 H2O +1.00000000 Mg+2 + log_k 4.455 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2115222.3374498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -10206.870042584 -5.7302499827058 213942.48426712 4425.8737687173 0 0.0028201941018154 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 389.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 10206.870042584 ; b = 5.7302499827058 ; c = -0.0028201941018154 ; d = -213942.48426712 ; e = 0 ; f = -1922.1325553543 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 4095895.434 -195408.9322 36798.92745 -109.7047406 0.05399217544 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 1955241.66805 -195408.9322 36798.92745 -109.7047406 0.05399217544 0 + +Bloedite + 1 Na2Mg(SO4)2:4H2O = +4.00000000 H2O +1.00000000 Mg+2 +2.00000000 Na+ +2.00000000 SO4-2 + log_k -2.347 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3429247.3565123 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 46.522844399546 -0.08182435234206 -7296.867322744 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -46.522844399546 ; b = 0.08182435234206 ; c = 0 ; d = 7296.867322744 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -139697.3848 890.6725871 0 -1.566514441 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3555548.5583 890.6725871 0 -1.566514441 0 0 + +Boehmite + 1 AlO(OH) = +1.00000000 Al(OH)4- -2.00000000 H2O +1.00000000 H+ + log_k -15.144 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -917867.74647102 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -3.28 0 -3341.6 -0.2649999131825 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 448.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 3.28 ; b = 0 ; c = 0 ; d = 3341.6 ; e = 0 ; f = 0.115088 + # LOGKT value reference: BEN/PAL2001 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -63974.486837227 -62.795163043484 -2.203344428155 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -895402.46268723 -62.795163043484 -2.203344428155 0 0 0 + +Boltwoodite + 1 K(UO2(SiO3OH)):H2O = +1.00000000 H2O -3.00000000 H+ +1.00000000 K+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 + log_k 4.120 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [SHV/MAZ2011]: specification of uncertainty 0.48 (positive) and 0.30 (negative), resp. + # LOGK298 value reference: SHV/MAZ2011 + # Editor: Richter + # ref. state data + # DFG298 = -2757866.8404676 J mol-1, calculation mode CRLOGK + # DFH298 = -251200 J mol-1, SHV/MAZ2011 + # S298 = 9455.1437791971 J mol-1 K-1, calculation mode CGHF + + +Brucite + 1 Mg(OH)2 = +2.00000000 H2O -2.00000000 H+ +1.00000000 Mg+2 + log_k 17.120 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -831935.96600498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -5.1907546370243 0 6651.8593374308 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.1907546370243 ; b = 0 ; c = 0 ; d = -6651.8593374308 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 127348.8077 -99.3761865 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -802306.956 -99.3761865 0 0 0 0 + +Burkeite + 1 Na6(CO3)(SO4)2 = +1.00000000 CO3-2 +6.00000000 Na+ +2.00000000 SO4-2 + log_k -0.766 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3591997.81577 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca2Al2(OH)10:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C2AH7.5 +C2AH7.5 + 1 Ca2Al2(OH)10:2.5H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +4.50000000 H2O -2.00000000 H+ + log_k 14.205 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4703078.3060204 J mol-1, calculation mode CGHF + # DFH298 = -5284183.392 J mol-1, calculation mode CR + # S298 = 453.04399134783 J mol-1 K-1, calculation mode CR + + -analytical_expression 17.808532040788 0 3827.2712229376 -6.6440475746617 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -17.808532040788 ; b = 0 ; c = 0 ; d = -3827.2712229376 ; e = 0 ; f = 2.8854731991782 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 73272.5977 340.94197349585 -55.242 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4710888.34785 340.94197349585 -55.242 0 0 0 + + # pcon description (Ca4Al2(OH)14:4H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH11. Thermodynamic data from hydration-dehydration + # experiments. +C4AH11 + 1 Ca4Al2(OH)14:4H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -6.00000000 H+ + log_k 60.494 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6848743.1117824 J mol-1, calculation mode CGHF + # DFH298 = -7662809.392 J mol-1, calculation mode CR + # S298 = 776.41631723097 J mol-1 K-1, calculation mode CR + + -analytical_expression 75.788335778973 0 15723.577911762 -27.493742866387 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -75.788335778973 ; b = 0 ; c = 0 ; d = -15723.577911762 ; e = 0 ; f = 11.940380813739 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 301025.80445 1450.9575920838 -228.597 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6893019.18665 1450.9575920838 -228.597 0 0 0 + + # pcon description (Ca4Al2(OH)14:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH13. Thermodynamic data from hydration-dehydration + # experiments. +C4AH13 + 1 Ca4Al2(OH)14:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -6.00000000 H+ + log_k 58.760 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7332921.4769598 J mol-1, calculation mode CGHF + # DFH298 = -8268507.392 J mol-1, calculation mode CR + # S298 = 835.3494648997 J mol-1 K-1, calculation mode CR + + -analytical_expression 55.32483430676 0 15044.874910155 -19.004607607664 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -55.32483430676 ; b = 0 ; c = 0 ; d = -15044.874910155 ; e = 0 ; f = 8.2535962147451 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 288032.1259 1059.1865825142 -158.014 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7380293.4974 1059.1865825142 -158.014 0 0 0 + + # pcon description (Ca4Al2(OH)14:12H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH19 +C4AH19 + 1 Ca4Al2(OH)14:12H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +18.00000000 H2O -6.00000000 H+ + log_k 58.561 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2015. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8756899.2725578 J mol-1, calculation mode CGHF + # DFH298 = -10023701.392 J mol-1, calculation mode CR + # S298 = 1123.9808719028 J mol-1 K-1, calculation mode CR + + -analytical_expression -11.900789201234 0 16241.743818226 6.460753550119 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 11.900789201234 ; b = 0 ; c = 0 ; d = -16241.743818226 ; e = 0 ; f = -2.8058696157535 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 310946.0217 -227.83902385293 53.718 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8780221.4982 -227.83902385293 53.718 0 0 0 + + # pcon description (CaAl2(OH)8:6H2O(s)): Original reaction from LOT/KUL2019, Table B2, CAH10 +CAH10 + 1 CaAl2(OH)8:6H2O = +2.00000000 Al(OH)4- +1.00000000 Ca+2 +6.00000000 H2O + log_k -7.594 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4630412.0852488 J mol-1, calculation mode CGHF + # DFH298 = -5294769.392 J mol-1, calculation mode CR + # S298 = 612.78867465636 J mol-1 K-1, calculation mode CR + + -analytical_expression 13.654923555262 0 -2505.4783090069 -5.1912860769907 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -13.654923555262 ; b = 0 ; c = 0 ; d = 2505.4783090069 ; e = 0 ; f = 2.2545468972182 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -47967.04845 261.42169237775 -43.163 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4635032.31465 261.42169237775 -43.163 0 0 0 + + # pcon description ((CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, INFCN +(CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel) + 1 (CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O = +1.00000000 Ca+2 -0.50000000 H2O -2.62500000 H+ +0.62500000 Na+ +1.50000000 Si(OH)4 + log_k 18.761 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2454643.1841451 J mol-1, calculation mode CGHF + # DFH298 = -2645112.32445 J mol-1, calculation mode CR + # S298 = 182.38137311805 J mol-1 K-1, calculation mode CR + + -analytical_expression -20.845588922046 0 6107.4873638026 7.7278155898544 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 20.845588922046 ; b = 0 ; c = 0 ; d = -6107.4873638026 ; e = 0 ; f = -3.3561476678397 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 116927.03195 -399.08602289552 64.253 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2444804.59994 -399.08602289552 64.253 0 0 0 + + # pcon description ((CaO)1(SiO2)1.5:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, TobH-CNASHss +(CaO)1(SiO2)1.5:2.5H2O_ss5(gel) + 1 (CaO)1(SiO2)1.5:2.5H2O = +1.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.50000000 Si(OH)4 + log_k 12.799 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2562094.2474659 J mol-1, calculation mode CGHF + # DFH298 = -2834499.82445 J mol-1, calculation mode CR + # S298 = 149.59621789675 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.816283448255 0 3362.5032383113 8.2190050886943 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.816283448255 ; b = 0 ; c = 0 ; d = -3362.5032383113 ; e = 0 ; f = -3.5694685567547 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 64374.67655 -360.23523994073 68.337 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2570776.7130025 -360.23523994073 68.337 0 0 0 + + # pcon description ((CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, INFCA +(CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel) + 1 (CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O = +0.31250000 Al(OH)4- +1.00000000 Ca+2 -0.50000000 H2O -1.68750000 H+ +1.18750000 Si(OH)4 + log_k 8.955 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2345809.7506415 J mol-1, calculation mode CGHF + # DFH298 = -2554815.5993562 J mol-1, calculation mode CR + # S298 = 152.36832346652 J mol-1 K-1, calculation mode CR + + -analytical_expression -4.7432521219004 0 2835.0710490348 1.6930642936264 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 4.7432521219004 ; b = 0 ; c = 0 ; d = -2835.0710490348 ; e = 0 ; f = -0.73528848022939 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 54277.05755 -90.808929985088 14.077 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2342648.1480009 -90.808929985088 14.077 0 0 0 + + # pcon description (CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel)): Original reaction from Phreeqc version of CEMDATA18. Reaction in LOT/KUL2019, Table B2, INFCNA is + # incorrect! +CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel) + 1 CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O = +0.31250000 Al(OH)4- +1.00000000 Ca+2 -0.50000000 H2O -2.37500000 H+ +0.68750000 Na+ +1.18750000 Si(OH)4 + log_k 17.479 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2477247.0731698 J mol-1, calculation mode CGHF + # DFH298 = -2670282.3493562 J mol-1, calculation mode CR + # S298 = 196.28138619768 J mol-1 K-1, calculation mode CR + + -analytical_expression -14.528126304054 0 5861.4794649887 4.9900715736706 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 14.528126304054 ; b = 0 ; c = 0 ; d = -5861.4794649887 ; e = 0 ; f = -2.1671605487474 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 112217.2435 -278.13904267665 41.49 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2464800.5763322 -278.13904267665 41.49 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, 5CA +(CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel) + 1 (CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O = +0.25000000 Al(OH)4- +1.25000000 Ca+2 +0.25000000 H2O -2.25000000 H+ +1.00000000 Si(OH)4 + log_k 15.891 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2295196.9214284 J mol-1, calculation mode CGHF + # DFH298 = -2494155.1403 J mol-1, calculation mode CR + # S298 = 161.44236408983 J mol-1 K-1, calculation mode CR + + -analytical_expression -8.6815831484703 0 5225.7038004785 2.8473115072325 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.6815831484703 ; b = 0 ; c = 0 ; d = -5225.7038004785 ; e = 0 ; f = -1.2365716758507 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 100045.4031 -166.20775283041 23.674 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2285857.9051475 -166.20775283041 23.674 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, 5CNA +(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel) + 1 (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O = +0.25000000 Al(OH)4- +1.25000000 Ca+2 +0.25000000 H2O -2.75000000 H+ +0.50000000 Na+ +1.00000000 Si(OH)4 + log_k 23.241 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2384219.30971 J mol-1, calculation mode CGHF + # DFH298 = -2571562.1403 J mol-1, calculation mode CR + # S298 = 193.38056728168 J mol-1 K-1, calculation mode CR + + -analytical_expression -15.799058240625 0 7769.8902686205 5.2455286000017 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 15.799058240625 ; b = 0 ; c = 0 ; d = -7769.8902686205 ; e = 0 ; f = -2.2781041256464 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 148753.5141 -302.47086529071 43.614 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2368126.2408975 -302.47086529071 43.614 0 0 0 + + # pcon description ((CaO)1.5(SiO2)1:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, T2C-CNASHss +(CaO)1.5(SiO2)1:2.5H2O_ss5(gel) + 1 (CaO)1.5(SiO2)1:2.5H2O = +1.50000000 Ca+2 +2.00000000 H2O -3.00000000 H+ +1.00000000 Si(OH)4 + log_k 25.567 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2466735.912702 J mol-1, calculation mode CGHF + # DFH298 = -2722608.2163 J mol-1, calculation mode CR + # S298 = 165.15108855265 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.253359549712 0 7517.238549745 7.519865873034 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.253359549712 ; b = 0 ; c = 0 ; d = -7517.238549745 ; e = 0 ; f = -3.2658362533112 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 143916.5306 -349.45813689496 62.524 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2468756.717185 -349.45813689496 62.524 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, T5C-CNASHss +(CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel) + 1 (CaO)1.25(SiO2)1.25:2.5H2O = +1.25000000 Ca+2 +1.25000000 H2O -2.50000000 H+ +1.25000000 Si(OH)4 + log_k 18.447 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2518616.1939659 J mol-1, calculation mode CGHF + # DFH298 = -2782753.520375 J mol-1, calculation mode CR + # S298 = 157.37906621145 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.53528004133 0 5220.5248430519 7.869495616699 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.53528004133 ; b = 0 ; c = 0 ; d = -5220.5248430519 ; e = 0 ; f = -3.4176785216942 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 99946.25265 -354.85546714998 65.431 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2523966.0660187 -354.85546714998 65.431 0 0 0 + + # pcon description (Mg3Al(OH)8(CO3)0.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, Mg3AlC0.5OH +CO3-Hydrotalcite + 1 Mg3Al(OH)8(CO3)0.5:2.5H2O = +1.00000000 Al(OH)4- +0.50000000 CO3-2 +6.50000000 H2O -4.00000000 H+ +3.00000000 Mg+2 + log_k 22.719 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4347515.0931691 J mol-1, calculation mode CGHF + # DFH298 = -4882243.696 J mol-1, calculation mode CR + # S298 = 416.02347801127 J mol-1 K-1, calculation mode CR + + -analytical_expression 30.767481818298 0 9200.1084421095 -15.723115373005 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -30.767481818298 ; b = 0 ; c = 0 ; d = -9200.1084421095 ; e = 0 ; f = 6.8284622448241 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 176134.8505 589.03934061508 -130.73 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4301061.0936 589.03934061508 -130.73 0 0 0 + + # pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-KSH, provisional data +(KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) + 1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4 + log_k 5.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -442839.35798531 J mol-1, calculation mode CGHF + # DFH298 = -490460.64326 J mol-1, calculation mode CR + # S298 = 48.019026548083 J mol-1 K-1, calculation mode CR + + -analytical_expression -5.7305523333595 0 1108.8249525172 3.0356569419004 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.7305523333595 ; b = 0 ; c = 0 ; d = -1108.8249525172 ; e = 0 ; f = -1.3183690588186 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 21228.306 -109.71066100687 25.24 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -453005.245397 -109.71066100687 25.24 0 0 0 + + # pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-NaSH, provisional data +(NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) + 1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4 + log_k 5.410 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -433074.74840023 J mol-1, calculation mode CGHF + # DFH298 = -480865.64326 J mol-1, calculation mode CR + # S298 = 40.76015321224 J mol-1 K-1, calculation mode CR + + -analytical_expression -12.609285968906 0 1575.2175031619 5.1470261025605 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 12.609285968906 ; b = 0 ; c = 0 ; d = -1575.2175031619 ; e = 0 ; f = -2.235325034554 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 30157.32925 -241.40310008517 42.795 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -433797.889397 -241.40310008517 42.795 0 0 0 + + # pcon description (SiO2:1H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-SH, provisional data +SiO2:1H2O_ss1(gel) + 1 SiO2:1H2O = -1.00000000 H2O +1.00000000 Si(OH)4 + log_k -2.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: provisional data + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1086883.960666 J mol-1, calculation mode CGHF + # DFH298 = -1190732.2163 J mol-1, calculation mode CR + # S298 = 108.90924389059 J mol-1 K-1, calculation mode CR + + -analytical_expression -0.00033448954638817 0 -775.09027194174 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0.00033448954638817 ; b = 0 ; c = 0 ; d = 775.09027194174 ; e = 0 ; f = 0 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -14839 -0.0064037578054226 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1086882.069235 -0.0064037578054226 0 0 0 0 + + # pcon description ((Ca(OH)2)0.8333SiO2:1H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-TobCa, provisional data +(Ca(OH)2)0.8333SiO2:1H2O_ss1(gel) + 1 (Ca(OH)2)0.8333SiO2:1H2O = +0.83330000 Ca+2 +0.66660000 H2O -1.66660000 H+ +1.00000000 Si(OH)4 + log_k 11.021 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1865006.232197 J mol-1, calculation mode CGHF + # DFH298 = -2061545.3943 J mol-1, calculation mode CR + # S298 = 112.52817284803 J mol-1 K-1, calculation mode CR + + -analytical_expression -13.777125780941 0 3023.2166543869 5.923860816813 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 13.777125780941 ; b = 0 ; c = 0 ; d = -3023.2166543869 ; e = 0 ; f = -2.5727000643048 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 57879.0801 -263.76123770877 49.254 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1870035.4076588 -263.76123770877 49.254 0 0 0 + + # pcon description ((Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-JenCa, provisional data +(Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel) + 1 (Ca(OH)2)1.00002Si0.6O1.2:0.6H2O = +1.00002000 Ca+2 +1.40004000 H2O -2.00004000 H+ +0.60000000 Si(OH)4 + log_k 17.605 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1569843.2098835 J mol-1, calculation mode CGHF + # DFH298 = -1742723.22298 J mol-1, calculation mode CR + # S298 = 71.917943286487 J mol-1 K-1, calculation mode CR + + -analytical_expression -22.977532567393 0 5250.0228153514 9.2844918101007 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 22.977532567393 ; b = 0 ; c = 0 ; d = -5250.0228153514 ; e = 0 ; f = -4.0322035604026 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 100510.9874 -439.90179997145 77.196 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1569822.1815767 -439.90179997145 77.196 0 0 0 + + # pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-KSH, provisional data +(KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) + 1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4 + log_k 6.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -439985.34040243 J mol-1, calculation mode CGHF + # DFH298 = -487604.64326 J mol-1, calculation mode CR + # S298 = 48.025675607681 J mol-1 K-1, calculation mode CR + + -analytical_expression -5.7308990344751 0 1258.0033214548 3.0356569419004 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.7308990344751 ; b = 0 ; c = 0 ; d = -1258.0033214548 ; e = 0 ; f = -1.3183690588186 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 24084.306 -109.71729855354 25.24 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -450149.245397 -109.71729855354 25.24 0 0 0 + + # pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-NaSH, provisional data +(NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) + 1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4 + log_k 5.909 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -430226.43885251 J mol-1, calculation mode CGHF + # DFH298 = -478016.64326 J mol-1, calculation mode CR + # S298 = 40.762469000551 J mol-1 K-1, calculation mode CR + + -analytical_expression -12.609406330068 0 1724.0302388423 5.1470261025605 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 12.609406330068 ; b = 0 ; c = 0 ; d = -1724.0302388423 ; e = 0 ; f = -2.235325034554 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 33006.32925 -241.40540438358 42.795 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -430948.889397 -241.40540438358 42.795 0 0 0 + + # pcon description ((Ca(OH)2)0.8333SiO2:1H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-TobCa, provisional data +(Ca(OH)2)0.8333SiO2:1H2O_ss2(gel) + 1 (Ca(OH)2)0.8333SiO2:1H2O = +0.83330000 Ca+2 +0.66660000 H2O -1.66660000 H+ +1.00000000 Si(OH)4 + log_k 11.021 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1865006.232197 J mol-1, calculation mode CGHF + # DFH298 = -2061545.3943 J mol-1, calculation mode CR + # S298 = 112.52817284803 J mol-1 K-1, calculation mode CR + + -analytical_expression -13.777125780941 0 3023.2166543869 5.923860816813 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 13.777125780941 ; b = 0 ; c = 0 ; d = -3023.2166543869 ; e = 0 ; f = -2.5727000643048 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 57879.0801 -263.76123770877 49.254 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1870035.4076588 -263.76123770877 49.254 0 0 0 + + # pcon description (SiO2(CaO)1.666667:2.1H2O_ss(gel)): Original reaction from LOT/KUL2019, Table B2, Jennite +SiO2(CaO)1.666667:2.1H2O_ss(gel) + 1 SiO2(CaO)1.666667:2.1H2O = +1.66666700 Ca+2 +1.76666700 H2O -3.33333400 H+ +1.00000000 Si(OH)4 + log_k 29.318 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2482126.954604 J mol-1, calculation mode CGHF + # DFH298 = -2725383.82591 J mol-1, calculation mode CR + # S298 = 138.18877051279 J mol-1 K-1, calculation mode CR + + -analytical_expression -19.395849536127 0 8669.5791040946 7.9355247633354 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 19.395849536127 ; b = 0 ; c = 0 ; d = -8669.5791040946 ; e = 0 ; f = -3.4463546157232 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 165977.937 -371.33095548414 65.98 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2483497.1925938 -371.33095548414 65.98 0 0 0 + + # pcon description (SiO2(CaO)0.833333:1.333333H2O_ss(gel)): Original reaction from LOT/KUL2019, Table B2, Tob-II +SiO2(CaO)0.833333:1.333333H2O_ss(gel) + 1 SiO2(CaO)0.833333:1.333333H2O = +0.83333300 Ca+2 +0.16666600 H2O -1.66666600 H+ +1.00000000 Si(OH)4 + log_k 11.145 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1745762.1716503 J mol-1, calculation mode CGHF + # DFH298 = -1917852.17808 J mol-1, calculation mode CR + # S298 = 77.91549771659 J mol-1 K-1, calculation mode CR + + -analytical_expression -13.919049670422 0 3071.2686367014 5.9661964445289 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 13.919049670422 ; b = 0 ; c = 0 ; d = -3071.2686367014 ; e = 0 ; f = -2.5910861938097 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 58799.0289 -266.478351666 49.606 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1750579.1946727 -266.478351666 49.606 0 0 0 + + # pcon description ((CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-JenD +(CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel) + 1 (CaO)1.5(SiO2)0.6667:2.5H2O = +1.50000000 Ca+2 +2.66660000 H2O -3.00000000 H+ +0.66670000 Si(OH)4 + log_k 28.732 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2170396.8937824 J mol-1, calculation mode CGHF + # DFH298 = -2401868.1463072 J mol-1, calculation mode CR + # S298 = 172.34608027584 J mol-1 K-1, calculation mode CR + + -analytical_expression -15.591692854345 0 8609.716710531 6.242460469709 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 15.591692854345 ; b = 0 ; c = 0 ; d = -8609.716710531 ; e = 0 ; f = -2.7110661354938 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 164831.87945 -298.50088259527 51.903 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2169568.2807151 -298.50088259527 51.903 0 0 0 + + # pcon description ((CaO)0.6667(SiO2):1.5H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-TobH +(CaO)0.6667(SiO2):1.5H2O_ss3(gel) + 1 (CaO)0.6667(SiO2):1.5H2O = +0.66670000 Ca+2 +0.16670000 H2O -1.33340000 H+ +1.00000000 Si(OH)4 + log_k 8.288 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1669962.3431135 J mol-1, calculation mode CGHF + # DFH298 = -1843547.1773 J mol-1, calculation mode CR + # S298 = 87.755085527142 J mol-1 K-1, calculation mode CR + + -analytical_expression -12.518840881665 0 2163.3821965225 5.476329934055 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 12.518840881665 ; b = 0 ; c = 0 ; d = -2163.3821965225 ; e = 0 ; f = -2.3783398714417 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 41417.66395 -239.6715409389 45.533 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1675852.8746173 -239.6715409389 45.533 0 0 0 + + # pcon description ((CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-TobD +(CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel) + 1 (CaO)0.833375(SiO2)0.6667:1.833425H2O = +0.83337500 Ca+2 +1.33340000 H2O -1.66675000 H+ +0.66670000 Si(OH)4 + log_k 13.656 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1571781.36044 J mol-1, calculation mode CGHF + # DFH298 = -1743691.2153072 J mol-1, calculation mode CR + # S298 = 120.52870894185 J mol-1 K-1, calculation mode CR + + -analytical_expression -10.916686881375 0 3959.3694103451 4.5638287764402 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 10.916686881375 ; b = 0 ; c = 0 ; d = -3959.3694103451 ; e = 0 ; f = -1.9820456539593 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75801.5999 -208.99851603982 37.946 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1573928.6887636 -208.99851603982 37.946 0 0 0 + + # pcon description ((CaO)1.3333(SiO2):2.1667H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-JenH +(CaO)1.3333(SiO2):2.1667H2O_ss3(gel) + 1 (CaO)1.3333(SiO2):2.1667H2O = +1.33330000 Ca+2 +1.50000000 H2O -2.66660000 H+ +1.00000000 Si(OH)4 + log_k 22.181 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2275340.3759348 J mol-1, calculation mode CGHF + # DFH298 = -2508192.1163 J mol-1, calculation mode CR + # S298 = 140.58573897113 J mol-1 K-1, calculation mode CR + + -analytical_expression -17.10920021899 0 6470.5631077769 7.107815132822 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 17.10920021899 ; b = 0 ; c = 0 ; d = -6470.5631077769 ; e = 0 ; f = -3.086884890573 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 123878.0687 -327.55335893143 59.098 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2278072.2352465 -327.55335893143 59.098 0 0 0 + + # pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, KSiOH +(KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) + 1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4 + log_k 5.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: LOT/LE 2012 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -441126.94743558 J mol-1, calculation mode CGHF + # DFH298 = -490700.64326 J mol-1, calculation mode CR + # S298 = 41.47060947705 J mol-1 K-1, calculation mode CR + + -analytical_expression -3.8002431027365 0 1025.5858776161 2.4896235617012 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 3.8002431027365 ; b = 0 ; c = 0 ; d = -1025.5858776161 ; e = 0 ; f = -1.0812297748631 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 19634.705 -72.755147939395 20.7 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -454598.846397 -72.755147939395 20.7 0 0 0 + + # pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, NaSiOH +(NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) + 1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4 + log_k 5.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: LOT/LE 2012 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -431419.41820216 J mol-1, calculation mode CGHF + # DFH298 = -479062.64326 J mol-1, calculation mode CR + # S298 = 41.255440154817 J mol-1 K-1, calculation mode CR + + -analytical_expression -9.8032196869912 0 1543.3277931437 4.1734269367648 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 9.8032196869912 ; b = 0 ; c = 0 ; d = -1543.3277931437 ; e = 0 ; f = -1.8124962892633 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 29546.805 -187.68133493772 34.7 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -434408.413647 -187.68133493772 34.7 0 0 0 + + # pcon description ((CaO)1.5(SiO2)1:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-T2C +(CaO)1.5(SiO2)1:2.5H2O_ss4(gel) + 1 (CaO)1.5(SiO2)1:2.5H2O = +1.50000000 Ca+2 +2.00000000 H2O -3.00000000 H+ +1.00000000 Si(OH)4 + log_k 25.273 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2468414.0750407 J mol-1, calculation mode CGHF + # DFH298 = -2724309.2163 J mol-1, calculation mode CR + # S298 = 165.07449066143 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.24236218638 0 7428.0782009436 7.5174604396411 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.24236218638 ; b = 0 ; c = 0 ; d = -7428.0782009436 ; e = 0 ; f = -3.2647915868621 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 142209.5676 -349.24759383903 62.504 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2470463.680185 -349.24759383903 62.504 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-T5C +(CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel) + 1 (CaO)1.25(SiO2)1.25:2.5H2O = +1.25000000 Ca+2 +1.25000000 H2O -2.50000000 H+ +1.25000000 Si(OH)4 + log_k 18.139 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2520374.268797 J mol-1, calculation mode CGHF + # DFH298 = -2784515.520375 J mol-1, calculation mode CR + # S298 = 157.3659011303 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.519199895765 0 5127.8045008184 7.8642036632345 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.519199895765 ; b = 0 ; c = 0 ; d = -5127.8045008184 ; e = 0 ; f = -3.4153802555061 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 98171.13405 -354.54761490531 65.387 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2525741.1846188 -354.54761490531 65.387 0 0 0 + + # pcon description ((CaO)1(SiO2)1.5:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-TobH +(CaO)1(SiO2)1.5:2.5H2O_ss4(gel) + 1 (CaO)1(SiO2)1.5:2.5H2O = +1.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.50000000 Si(OH)4 + log_k 12.530 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2563629.7089255 J mol-1, calculation mode CGHF + # DFH298 = -2836036.82445 J mol-1, calculation mode CR + # S298 = 149.59105760693 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.821611636367 0 3282.4697955361 8.2209294354087 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.821611636367 ; b = 0 ; c = 0 ; d = -3282.4697955361 ; e = 0 ; f = -3.570304289914 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 62842.44695 -360.33724739231 68.353 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2572308.9426025 -360.33724739231 68.353 0 0 0 + +Ca(SO4):0.5H2O(cr) + 1 Ca(SO4):0.5H2O = +1.00000000 Ca+2 +0.50000000 H2O +1.00000000 SO4-2 + log_k -3.887 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1437565.4253883 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 10274.389073635 5.9687161492757 -210500.54267486 -4477.7299176138 0 -0.0030595658417198 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -10274.389073635 ; b = -5.9687161492757 ; c = 0.0030595658417198 ; d = 210500.54267486 ; e = 0 ; f = 1944.6533946728 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4030000 196701.5735 -37230.0854 114.2701381 -0.05857491 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5445380.80685 196701.5735 -37230.0854 114.2701381 -0.05857491 0 + +Ca(SeO3):H2O(cr) + 1 Ca(SeO3):H2O = +1.00000000 Ca+2 +1.00000000 H2O +1.00000000 SeO3-2 + log_k -6.610 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1190069.0004744 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -5.4144185 -0.00401 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: Original solubility product data: LogK(T) = -6.61-0.0040(T-298.15K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.4144185 ; b = 0.00401 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BIS/HAG2016 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -103.65832088206 0 -0.076770915794015 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1152338.84265 -103.65832088206 0 -0.076770915794015 0 0 + +Ca(SeO4):2H2O(cr) + 1 Ca(SeO4):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +1.00000000 SeO4-2 + log_k -2.601 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1481418.4046724 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 0.79791 -0.0114 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original solubility product data: LogK(T) = -2.601-0.0114(T-298.15K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -0.79791 ; b = 0.0114 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BIS/HAG2016 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 15.275880653666 0 -0.21825148130967 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1466571.78735 15.275880653666 0 -0.21825148130967 0 0 + +Ca0.5NpO2(OH)2:1.3H2O(s) + 1 Ca0.5NpO2(OH)2:1.3H2O = +0.50000000 Ca+2 +3.30000000 H2O -2.00000000 H+ +1.00000000 NpO2+ + log_k 12.260 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -1896750.6501809 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Ca2Cl2(OH)2(cr) + 1 Ca2Cl2(OH)2 = +2.00000000 Ca+2 +2.00000000 Cl- +2.00000000 H2O -2.00000000 H+ + log_k 27.108 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1687598.4541602 J mol-1, calculation mode CGHF + # DFH298 = -1824001.1438403 J mol-1, calculation mode CR + # S298 = 184.59613707829 J mol-1 K-1, calculation mode CR + + -analytical_expression 1624.55 1.96624 0 -831.02368332739 0 -0.00143276 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -1624.55 ; b = -1.96624 ; c = 0.00143276 ; d = 0 ; e = 0 ; f = 360.909 + # LOGKT value reference: SOH2020 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 31101.793329967 -6909.5547252624 37.643402860555 -0.027429999329934 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1842329.67705 31101.793329967 -6909.5547252624 37.643402860555 -0.027429999329934 0 + +Ca4Cl2(OH)6:12H2O(cr) + 1 Ca4Cl2(OH)6:12H2O = +4.00000000 Ca+2 +2.00000000 Cl- +18.00000000 H2O -6.00000000 H+ + log_k 68.988 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -6348403.0117732 J mol-1, calculation mode CGHF + # DFH298 = -7385197.5819417 J mol-1, calculation mode CR + # S298 = 718.58297226734 J mol-1 K-1, calculation mode CR + + -analytical_expression 462.71 -2.48486 0 0 0 0.00390511 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 313.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -462.71 ; b = 2.48486 ; c = -0.00390511 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: SOH2020 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 8858.521308491 0 -47.572313670802 0.074762810717298 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6742187.04165 8858.521308491 0 -47.572313670802 0.074762810717298 0 + +CaNpO2(OH)2.6Cl0.4:2H2O(s) + 1 CaNpO2(OH)2.6Cl0.4:2H2O = +1.00000000 Ca+2 +0.40000000 Cl- +4.60000000 H2O -2.60000000 H+ +1.00000000 NpO2+ + log_k 19.890 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -2490371.124735 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +CaU2O7:3H2O(cr) + 1 CaU2O7:3H2O = +1.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ +2.00000000 UO2+2 + log_k 23.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 5 + # LOGK298 value reference: ALT/NEC2006 + # Editor: Richter + # ref. state data + # DFG298 = -3747181.2929765 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Calcite + 1 Ca(CO3) = +1.00000000 CO3-2 +1.00000000 Ca+2 + log_k -8.434 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1128850.2673 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Carnallite + 1 KMgCl3:6H2O = +3.00000000 Cl- +6.00000000 H2O +1.00000000 K+ +1.00000000 Mg+2 + log_k 4.330 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2529664.1997873 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -105.81743031446 -0.048091411909587 1645.6270984516 48.078341740333 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 105.81743031446 ; b = 0.048091411909587 ; c = 0 ; d = -1645.6270984516 ; e = 0 ; f = -20.880158516886 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 31505.27368 -2025.85817 399.7473724 -0.920702567 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2522876.420195 -2025.85817 399.7473724 -0.920702567 0 0 + +Cejkaite + 1 Na4(UO2(CO3)3) = +3.00000000 CO3-2 +4.00000000 Na+ +1.00000000 UO2+2 + log_k -27.180 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4Na<+> UO2(CO3)3<4-> = Na4(UO2)(CO3)3(cr); original value 5.34 +-0.160 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3739206.1910004 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Celestite + 1 Sr(SO4) = +1.00000000 SO4-2 +1.00000000 Sr+2 + log_k -6.550 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # LOGK298 value reference: DYR/IVA1969 + # Editor: Scharge + # ref. state data + # DFG298 = -1345255.7326025 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Chernikovite + 1 UO2(HPO4):4H2O = +4.00000000 H2O +1.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 + log_k -24.202 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H2O(l)+H3PO4<0> + UO2<2+> = 2H+ + UO2(HPO4):4H2O(cr), original value + # 2.500+-0.090 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3064749.3212323 J mol-1, calculation mode CRLOGK + # DFH298 = -3469967.9677323 J mol-1, calculation mode CGHF + # S298 = 346 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Na2U2O7:H2O(cr)): alternative formula NaUO2OOH(cr) +Clarkeite + 1 Na2U2O7:H2O = +4.00000000 H2O -6.00000000 H+ +2.00000000 Na+ +2.00000000 UO2+2 + log_k 24.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: original formation reaction in [ALT/YAL2017]: Na<+> + UO2<2+> + 2 H2O(l) = 0.5 Na2U2O7:H2O(cr) + + # 3H<+> with logK=-12.2+-0.2; alternative formula NaUO2OOH(cr); same logK in [NEC/FAN2001] and + # [ALTBRE2004] (but other formation reactions) + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -3238292.2522456 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Cm(CO3)(OH):0.5H2O(cr) + 1 Cm(CO3)(OH):0.5H2O = +1.00000000 CO3-2 +1.00000000 Cm+3 +1.50000000 H2O -1.00000000 H+ + log_k -8.399 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1527488.3819677 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cm(CO3)(OH)_hyd(am) + 1 Cm(CO3)(OH) = +1.00000000 CO3-2 +1.00000000 Cm+3 +1.00000000 H2O -1.00000000 H+ + log_k -6.199 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1396360.5314497 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cm(OH)3(am) + 1 Cm(OH)3 = +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ + log_k 16.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1210891.3269775 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Cm(OH)3(cr) +# 1 Cm(OH)3 = +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ +# log_k 15.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1218311.7816177 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Cm2(CO3)3_hyd(am) +# 1 Cm2(CO3)3 = +3.00000000 CO3-2 +2.00000000 Cm+3 +# log_k -33.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2966220.5032327 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +Coffinite + 1 U(SiO4) = -4.00000000 H+ +1.00000000 Si(OH)4 +1.00000000 U+4 + log_k -5.250 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SZE/MES2016 + # Editor: Richter + # ref. state data + # DFG298 = -1869009.9708728 J mol-1, calculation mode CRLOGK + # DFH298 = -1970000 J mol-1, GUO/SZE2015 + # S298 = 140.59178256841 J mol-1 K-1, calculation mode CGHF + + +Cs2(SO4)(cr) + 1 Cs2(SO4) = +2.00000000 Cs+ +1.00000000 SO4-2 + log_k 0.660 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2012 + # Editor: Scharge + # ref. state data + # DFG298 = -1323148.0105596 J mol-1, calculation mode CRLOGK + # DFH298 = -1442675.7492596 J mol-1, calculation mode CGHF + # S298 = 211.92 J mol-1 K-1, PAU/KHR1968 + + +Cs2CaCl4:2H2O(s) + 1 Cs2CaCl4:2H2O = +1.00000000 Ca+2 +4.00000000 Cl- +2.00000000 Cs+ +2.00000000 H2O + log_k 6.310 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -2098853.3391849 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cs2Mg(SO4)2:6H2O(s) + 1 Cs2Mg(SO4)2:6H2O = +2.00000000 Cs+ +6.00000000 H2O +1.00000000 Mg+2 +2.00000000 SO4-2 + log_k -4.260 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -3973453.1007517 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cs5CaCl7(s) + 1 Cs5CaCl7 = +1.00000000 Ca+2 +7.00000000 Cl- +5.00000000 Cs+ + log_k 10.080 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -2871074.7298033 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +CsCl(cr) + 1 CsCl = +1.00000000 Cl- +1.00000000 Cs+ + log_k 1.530 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2012 + # Editor: Scharge + # ref. state data + # DFG298 = -413940.47611769 J mol-1, calculation mode CRLOGK + # DFH298 = -442443.76519269 J mol-1, calculation mode CGHF + # S298 = 101.17 J mol-1 K-1, LEM/FUG2001 + + +CsMgCl3:6H2O(s) + 1 CsMgCl3:6H2O = +3.00000000 Cl- +1.00000000 Cs+ +6.00000000 H2O +1.00000000 Mg+2 + log_k 4.060 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -2540152.8957295 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Dansite + 1 Na21MgCl3(SO4)10 = +3.00000000 Cl- +1.00000000 Mg+2 +21.00000000 Na+ +10.00000000 SO4-2 + log_k 0.969 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -13784553.287277 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 1389.6169819657 -3.9410872897586 -159416.29187188 0 0 0.0036118795338518 + # datatype: LOGKT, si unit: - + # temperature range min - max: 313.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -1389.6169819657 ; b = 3.9410872897586 ; c = -0.0036118795338518 ; d = 159416.29187188 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -3052000 26604 0 -75.45150039 0.06914886934 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -16842085.954775 26604 0 -75.45150039 0.06914886934 0 + +Dolomite + 1 CaMg(CO3)2 = +2.00000000 CO3-2 +1.00000000 Ca+2 +1.00000000 Mg+2 + log_k -17.079 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2161470.132975 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Epsomite + 1 Mg(SO4):7H2O = +7.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2 + log_k -1.881 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2870099.3609921 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -7.6622301478085 0.031629885954005 0 0 0 -4.1053029208767E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 343.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 7.6622301478085 ; b = -0.031629885954005 ; c = 4.1053029208767E-5 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -146.692199 0 0.6055492246 -0.0007859538299 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2859361.8395 -146.692199 0 0.6055492246 -0.0007859538299 0 + + # pcon description (Ca6Al2(SO4)3(OH)12:24H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite30. Thermodynamic data from + # hydration-dehydration experiments. +Ca6Al2(SO4)3(OH)12:24H2O_ss(cr) + 1 Ca6Al2(SO4)3(OH)12:24H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +28.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 11.762 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -14733058.56418 J mol-1, calculation mode CGHF + # DFH298 = -16954318.392 J mol-1, calculation mode CR + # S298 = 1796.2080317971 J mol-1 K-1, calculation mode CR + + -analytical_expression 272.82174407552 0 -9993.5578859385 -91.95683209233 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -272.82174407552 ; b = 0 ; c = 0 ; d = 9993.5578859385 ; e = 0 ; f = 39.936344751003 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -191325.3344 5223.1359454359 -764.576 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -14991521.8082 5223.1359454359 -764.576 0 0 0 + + # pcon description (Ca6Al2(SO4)3(OH)12:26H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite +Ca6Al2(SO4)3(OH)12:26H2O_ss(cr) + 1 Ca6Al2(SO4)3(OH)12:26H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +30.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 11.161 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -15210769.725515 J mol-1, calculation mode CGHF + # DFH298 = -17539017.392 J mol-1, calculation mode CR + # S298 = 1903.8810626025 J mol-1 K-1, calculation mode CR + + -analytical_expression 249.81281844295 0 -9575.4289226325 -83.467817105277 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -249.81281844295 ; b = 0 ; c = 0 ; d = 9575.4289226325 ; e = 0 ; f = 36.249612385332 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -183320.3111 4782.6331294137 -693.994 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -15457797.4171 4782.6331294137 -693.994 0 0 0 + + # pcon description (Ca4Al2Cl2(OH)12:4H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AClH10 +Friedels_salt + 1 Ca4Al2Cl2(OH)12:4H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +2.00000000 Cl- +8.00000000 H2O -4.00000000 H+ + log_k 28.887 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAL2010. Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6817313.0849166 J mol-1, calculation mode CGHF + # DFH298 = -7610279.392 J mol-1, calculation mode CR + # S298 = 734.43497389449 J mol-1 K-1, calculation mode CR + + -analytical_expression 133.57257553487 0 3525.1880971582 -47.085155950261 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -133.57257553487 ; b = 0 ; c = 0 ; d = -3525.1880971582 ; e = 0 ; f = 20.448823408752 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 67489.2565 2557.2291642837 -391.49 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6914711.84025 2557.2291642837 -391.49 0 0 0 + +Gaylussite + 1 CaNa2(CO3)2:5H2O = +2.00000000 CO3-2 +1.00000000 Ca+2 +5.00000000 H2O +2.00000000 Na+ + log_k -9.415 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3371953.383711 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Gibbsite + 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ + log_k -15.123 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1154891.3870461 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 18.1759 0 -4953.31 -6.7431489968882 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: Recalculated from data in [HUM/BER2002]. Stability range: HUM/BER2002: Data evaluated between 25 and + # 100˚C. + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -18.1759 ; b = 0 ; c = 0 ; d = 4953.31 ; e = 0 ; f = 2.9285124 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -94830.460077719 347.97518413477 -56.065979766117 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1163398.7520277 347.97518413477 -56.065979766117 0 0 0 + +Glaserite + 1 K6Na2(SO4)4 = +6.00000000 K+ +2.00000000 Na+ +4.00000000 SO4-2 + log_k -7.605 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5238392.2907448 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -42.704546896949 0.19512601459011 0 0 0 -0.00025960917239246 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 42.704546896949 ; b = -0.19512601459011 ; c = 0.00025960917239246 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -817.571878 0 3.735657062 -0.004970177043 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5194981.1222 -817.571878 0 3.735657062 -0.004970177043 0 + +Glauberite + 1 Na2Ca(SO4)2 = +1.00000000 Ca+2 +2.00000000 Na+ +2.00000000 SO4-2 + log_k -5.216 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2594491.9266198 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 195.79368663869 0 -8295.6327584686 -69.989973623188 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -195.79368663869 ; b = 0 ; c = 0 ; d = 8295.6327584686 ; e = 0 ; f = 30.396259333105 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -158818.59301554 3748.43953905 -581.93163569 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2723539.5241155 3748.43953905 -581.93163569 0 0 0 + +Goergeyite + 1 K2Ca5(SO4)6:H2O = +5.00000000 Ca+2 +1.00000000 H2O +2.00000000 K+ +6.00000000 SO4-2 + log_k -25.307 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -8174671.8945238 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 596.87997143348 0 -26693.830846641 -215.26357435805 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -596.87997143348 ; b = 0 ; c = 0 ; d = 26693.830846641 ; e = 0 ; f = 93.487782498471 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -511049.2208 11427.173794 -1789.808989 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8541266.3942 11427.173794 -1789.808989 0 0 0 + +Gypsum + 1 Ca(SO4):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +1.00000000 SO4-2 + log_k -4.556 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1797096.284 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 6498.8020828832 3.8477888365149 -132242.25405343 -2840.4558051224 0 -0.0020081436177068 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -6498.8020828832 ; b = -3.8477888365149 ; c = 0.0020081436177068 ; d = 132242.25405343 ; e = 0 ; f = 1233.5942822547 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -2531757.2917543 124418.55047601 -23616.96979169 73.66531608 -0.0384455958 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4302848.5727543 124418.55047601 -23616.96979169 73.66531608 -0.0384455958 0 + +Haiweeite + 1 Ca((UO2)2(Si2O5)3):5H2O = +1.00000000 Ca+2 -4.00000000 H2O -6.00000000 H+ +6.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k -5.520 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 3, 3, 4 + # data description: ATTENTION: [HEM1982] estimated DFG298=-9396+-25kJ/mol; no logK from solubility experiments are + # available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so + # the logK should be used with reservation; no neutral complex + # LOGK298 value reference: HEM1982 + # Editor: Richter + # ref. state data + # DFG298 = -9395955.0195207 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Halite + 1 NaCl = +1.00000000 Cl- +1.00000000 Na+ + log_k 1.593 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -384079.59190341 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 1964.7202630632 0.58019872356981 -82821.830265812 -761.04544662938 3760437.7407661 -0.0001965653545164 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -1964.7202630632 ; b = -0.58019872356981 ; c = 0.0001965653545164 ; d = 82821.830265812 ; e = -3760437.7407661 ; f = 330.51783794874 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -1585611 37614.26246 -6327.712366 11.10781391 -0.003763213 71992993 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1978782.262425 37614.26246 -6327.712366 11.10781391 -0.003763213 71992993 + + # pcon description (Ca4Al2(CO3)0.5(OH)13:5.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonate +Hemicarboaluminate + 1 Ca4Al2(CO3)0.5(OH)13:5.5H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +10.50000000 H2O -5.00000000 H+ + log_k 40.879 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7343226.2665088 J mol-1, calculation mode CGHF + # DFH298 = -8276173.392 J mol-1, calculation mode CR + # S298 = 716.39000841465 J mol-1 K-1, calculation mode CR + + -analytical_expression 62.269730493452 0 9549.7755422458 -21.589125516717 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -62.269730493452 ; b = 0 ; c = 0 ; d = -9549.7755422458 ; e = 0 ; f = 9.3760380810269 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 182829.18055 1192.1456948202 -179.503 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7393735.8555 1192.1456948202 -179.503 0 0 0 + + # pcon description (Ca4Al2C0.5O8:10.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonat10.5. Thermodynamic data from + # hydration-dehydration experiments. +Hemicarboaluminate_10.5H2O + 1 Ca4Al2C0.5O8:10.5H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +9.00000000 H2O -5.00000000 H+ + log_k 42.610 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6977635.1834869 J mol-1, calculation mode CGHF + # DFH298 = -7819500.392 J mol-1, calculation mode CR + # S298 = 671.9962548613 J mol-1 K-1, calculation mode CR + + -analytical_expression 77.626343970132 0 10184.187264123 -27.955586077833 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -77.626343970132 ; b = 0 ; c = 0 ; d = -10184.187264123 ; e = 0 ; f = 12.140956771974 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 194974.90845 1486.146014047 -232.437 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7025879.65345 1486.146014047 -232.437 0 0 0 + + # pcon description (Ca4Al2C0.5O8:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonate9. Thermodynamic data from + # hydration-dehydration experiments. +Hemicarboaluminate_9H2O + 1 Ca4Al2C0.5O8:9H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +7.50000000 H2O -5.00000000 H+ + log_k 45.609 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6604806.3118748 J mol-1, calculation mode CGHF + # DFH298 = -7356026.392 J mol-1, calculation mode CR + # S298 = 626.13750519798 J mol-1 K-1, calculation mode CR + + -analytical_expression 93.058731744754 0 11173.868958762 -34.321806095609 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -93.058731744754 ; b = 0 ; c = 0 ; d = -11173.868958762 ; e = 0 ; f = 14.905770996276 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 213922.23265 1781.5970221133 -285.369 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6651221.8551 1781.5970221133 -285.369 0 0 0 + +Hexahydrite + 1 Mg(SO4):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2 + log_k -1.635 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2631554.7263263 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -5.4142694201484 0.025924976742224 0 0 0 -4.4439299816523E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.4142694201484 ; b = -0.025924976742224 ; c = 4.4439299816523E-5 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -103.6553421 0 0.4963296291 -0.0008507834516 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2622221.5234 -103.6553421 0 0.4963296291 -0.0008507834516 0 + + # pcon description (Ca3Al2(OH)12(cr)): Original reaction from LOT/KUL2019, Table B2, C3AH6 +Hydrogarnet + 1 Ca3Al2(OH)12 = +2.00000000 Al(OH)4- +3.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ + log_k 35.505 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: LOT/PEL2012. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5015733.1524396 J mol-1, calculation mode CGHF + # DFH298 = -5543859.392 J mol-1, calculation mode CR + # S298 = 425.0179129285 J mol-1 K-1, calculation mode CR + + -analytical_expression 6.9266045223869 0 11498.883630893 -4.036918591715 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -6.9266045223869 ; b = 0 ; c = 0 ; d = -11498.883630893 ; e = 0 ; f = 1.7532114682745 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 220144.59525 132.60892082958 -33.565 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4998252.34575 132.60892082958 -33.565 0 0 0 + + # pcon description (Mg4Al2(OH)14:3H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hydrotalcite. Tentative value, recommended for PC + # based systems. +Hydrotalcite + 1 Mg4Al2(OH)14:3H2O = +2.00000000 Al(OH)4- +9.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2 + log_k 27.988 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Additional reference: LOT/WIN2006. Tentative value. recommended for PC based systems. Exact value + # was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6407424.0987807 J mol-1, calculation mode CGHF + # DFH298 = -7207089.392 J mol-1, calculation mode CR + # S298 = 555.78146429872 J mol-1 K-1, calculation mode CR + + -analytical_expression -64.408426256033 0 14558.423212357 17.606930534692 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 64.408426256033 ; b = 0 ; c = 0 ; d = -14558.423212357 ; e = 0 ; f = -7.6465927744705 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 278719.07295 -1233.090740281 146.393 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6288461.51405 -1233.090740281 146.393 0 0 0 + +Hydroxylapatite + 1 Ca5(OH)(PO4)3 = +5.00000000 Ca+2 +1.00000000 H2O -1.00000000 H+ +3.00000000 PO4-3 + log_k -44.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: SCH2017 + # Editor: Scharge + # ref. state data + # DFG298 = -6330511.2767697 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K(H2PO4)(cr) + 1 K(H2PO4) = +2.00000000 H+ +1.00000000 K+ +1.00000000 PO4-3 + log_k -20.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -1422161.7100184 J mol-1, calculation mode CRLOGK + # DFH298 = -1574770.9801184 J mol-1, calculation mode CGHF + # S298 = 134.9 J mol-1 K-1, STE/HOO1944 + + + # pcon description (K2U6O19:11H2O): original reaction from [CEV/YAL2018]: 1/3K<+> + UO2<2+> + 3H2O(l) = 1/6K2U6O19:11H2O(cr) + 7/3H<+> + # with logK=-6.3+-0.1; alternative formula K2(UO2)6O4(OH)6:8H2O(cr) +K-Compreignacite + 1 K2U6O19:11H2O = +18.00000000 H2O -14.00000000 H+ +2.00000000 K+ +6.00000000 UO2+2 + log_k 37.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: original formation reaction in [CEV/YAL2018]: 1/3K<+> + UO2<2+> + 3H2O(l) = 1/6K2U6O19:11H2O(cr) + + # 7/3H<+> with logK=-6.3+-0.1; value re-evaluated from experimental data in [SAN/GRA1994] + # LOGK298 value reference: CEV/YAL2018 + # Editor: Richter + # ref. state data + # DFG298 = -10333085.098231 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K2(CO3):1.5H2O(cr) + 1 K2(CO3):1.5H2O = +1.00000000 CO3-2 +1.50000000 H2O +2.00000000 K+ + log_k 3.048 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: NA (not applicable) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1431233.61895 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +K2(HPO4):3H2O(cr) + 1 K2(HPO4):3H2O = +3.00000000 H2O +1.00000000 H+ +2.00000000 K+ +1.00000000 PO4-3 + log_k -11.450 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -2367288.457954 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +K2(SeO3)(cr) + 1 K2(SeO3) = +2.00000000 K+ +1.00000000 SeO3-2 + log_k 4.183 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -903535.19532259 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -29.4412 -0.0326336 0 17.52069999981 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 353.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 29.4412 ; b = 0.0326336 ; c = 0 ; d = 0 ; e = 0 ; f = -7.609143329 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -563.64785188897 145.67603535542 -0.62476592460239 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -927411.49105 -563.64785188897 145.67603535542 -0.62476592460239 0 0 + +K2(SeO3):4H2O(cr) + 1 K2(SeO3):4H2O = +4.00000000 H2O +2.00000000 K+ +1.00000000 SeO3-2 + log_k 2.632 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1860950.1677595 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 2.23545 0.00132946 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 298.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -2.23545 ; b = -0.00132946 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 42.797392446816 0 0.025452334591399 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1875972.75545 42.797392446816 0 0.025452334591399 0 0 + +K2(SeO4)(cr) + 1 K2(SeO4) = +2.00000000 K+ +1.00000000 SeO4-2 + log_k 1.318 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -996983.51016603 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -2.85151 0.0298887 0 0 0 -5.33477E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 2.85151 ; b = -0.0298887 ; c = 5.33477E-5 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -54.591779076257 0 0.57221517977371 -0.0010213346096021 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1004504.11965 -54.591779076257 0 0.57221517977371 -0.0010213346096021 0 + +K2Mg(SeO4)2:6H2O(cr) + 1 K2Mg(SeO4)2:6H2O = +6.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SeO4-2 + log_k -2.868 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: HAG/MOO2012 + # Editor: Bok + # ref. state data + # DFG298 = -3338576.8139447 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K2U2O7:1.5H2O(cr) + 1 K2U2O7:1.5H2O = +4.50000000 H2O -6.00000000 H+ +2.00000000 K+ +2.00000000 UO2+2 + log_k 24.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: original formation reaction in [ALT/YAL2017]: K<+> + UO2<2+> + 2.25 H2O(l) = 0.5 K2U2O7:H2O(cr) + + # 3H<+> with logK=-12.0+-0.2 + # LOGK298 value reference: CEV/YAL2018 + # Editor: Richter + # ref. state data + # DFG298 = -3400258.9581079 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K3(HSO4)(SO4)(cr) + 1 K3(HSO4)(SO4) = +1.00000000 H+ +3.00000000 K+ +2.00000000 SO4-2 + log_k -3.504 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2355540.0706345 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 11644.275139808 6.0881318744272 -254992.94025561 -4994.6351915329 0 -0.0027989269948494 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -11644.275139808 ; b = -6.0881318744272 ; c = 0.0027989269948494 ; d = 254992.94025561 ; e = 0 ; f = 2169.1425028025 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4881800 222927.8282 -41527.8943 116.5563335 -0.05358502 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7217337.6676 222927.8282 -41527.8943 116.5563335 -0.05358502 0 + +K3(PO4):7H2O(cr) + 1 K3(PO4):7H2O = +7.00000000 H2O +3.00000000 K+ +1.00000000 PO4-3 + log_k 0.282 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -3531392.5322473 J mol-1, calculation mode CRLOGK + # DFH298 = -4047856 J mol-1, GLU/MED1981a + # S298 = 545.99904124528 J mol-1 K-1, calculation mode CGHF + + +K3NpO2(CO3)2(s) + 1 K3NpO2(CO3)2 = +2.00000000 CO3-2 +3.00000000 K+ +1.00000000 NpO2+ + log_k -15.460 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2899339.679998 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +K8(HCO3)4(CO3)2:3H2O(cr) + 1 K8(HCO3)4(CO3)2:3H2O = +6.00000000 CO3-2 +3.00000000 H2O +4.00000000 H+ +8.00000000 K+ + log_k -34.338 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -6334900.007169 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +KNa(CO3):6H2O(cr) + 1 KNa(CO3):6H2O = +1.00000000 CO3-2 +6.00000000 H2O +1.00000000 K+ +1.00000000 Na+ + log_k -0.111 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2495838.895522 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (KNa(HPO4):5H2O(cr)): Original reaction equations logK= 0.935 +KNa(HPO4):5H2O(cr) + 1 KNa(HPO4):5H2O = +5.00000000 H2O +1.00000000 H+ +1.00000000 K+ +1.00000000 Na+ +1.00000000 PO4-3 + log_k -13.285 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original equation: K<+> + Na<+> + HPO4<2-> + 5H2O = KNaHPO4:5H2O(cr) log K = 0.935 + # LOGK298 value reference: SCH/MUN2015 + # Editor: Bok + # ref. state data + # DFG298 = -2831486.6817808 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +KNpO2(CO3)_hyd(s) + 1 KNpO2(CO3) = +1.00000000 CO3-2 +1.00000000 K+ +1.00000000 NpO2+ + log_k -13.150 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1793235.2111066 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Kainite + 1 K4Mg4Cl4(SO4)4:11H2O = +4.00000000 Cl- +11.00000000 H2O +4.00000000 K+ +4.00000000 Mg+2 +4.00000000 SO4-2 + log_k -0.514 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -9063910.2904137 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 114986.08717267 67.804226640062 -2332346.1204382 -50216.19603103 0 -0.035131968543738 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -114986.08717267 ; b = -67.804226640062 ; c = 0.035131968543738 ; d = 2332346.1204382 ; e = 0 ; f = 21808.616838448 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -44652402.06 2201390.673 -417522.5619 1298.101325 -0.6725960486 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -53713375.756 2201390.673 -417522.5619 1298.101325 -0.6725960486 0 + +Kalicinite + 1 K(HCO3) = +1.00000000 CO3-2 +1.00000000 H+ +1.00000000 K+ + log_k -10.044 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -867741.1188 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Kerolite + 1 Mg3Si4O10(OH)2:H2O = -3.00000000 H2O -6.00000000 H+ +3.00000000 Mg+2 +4.00000000 Si(OH)4 + log_k 26.040 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 4 + # LOGK298 value reference: ALT/BRE2011 + # Editor: Thoenen + # ref. state data + # DFG298 = -5742800.5730549 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Kieserite + 1 Mg(SO4):H2O = +1.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2 + log_k -0.123 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1437220.2429742 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 5.0329659661661 -0.010566046136563 0 0 0 -2.2559442166846E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 473.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -5.0329659661661 ; b = 0.010566046136563 ; c = 2.2559442166846E-5 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 96.35534705 0 -0.2022853024 -0.0004318969955 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1436519.9429 96.35534705 0 -0.2022853024 -0.0004318969955 0 + + # pcon description (Ca4Al2(SO4)0.5Cl(OH)12:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AsClH12 +Kuzels_salt + 1 Ca4Al2(SO4)0.5Cl(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +1.00000000 Cl- +10.00000000 H2O -4.00000000 H+ +0.50000000 SO4-2 + log_k 27.580 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAL/GLA2009. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7539837.9978033 J mol-1, calculation mode CGHF + # DFH298 = -8478039.392 J mol-1, calculation mode CR + # S298 = 823.46460482406 J mol-1 K-1, calculation mode CR + + -analytical_expression 119.68773183868 0 3706.9654001664 -42.24843075539 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -119.68773183868 ; b = 0 ; c = 0 ; d = -3706.9654001664 ; e = 0 ; f = 18.348260346138 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 70969.35875 2291.4056814375 -351.275 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7626296.248925 2291.4056814375 -351.275 0 0 0 + +Labile-salt + 1 Na4Ca(SO4)3:2H2O = +1.00000000 Ca+2 +2.00000000 H2O +4.00000000 Na+ +3.00000000 SO4-2 + log_k -5.612 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -4338947.9601253 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 158.86151612466 0 -6667.192955693 -57.432145635937 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -158.86151612466 ; b = 0 ; c = 0 ; d = 6667.192955693 ; e = 0 ; f = 24.942463933552 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -127642.36742584 3041.378905 -477.51957489 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4434554.2130258 3041.378905 -477.51957489 0 0 0 + +Langbeinite + 1 K2Mg2(SO4)3 = +2.00000000 K+ +2.00000000 Mg+2 +3.00000000 SO4-2 + log_k -0.145 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3708607.8075672 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -155593.70211017 -49.184190898382 6321558.18007 60899.323261771 -281208503.5788 0.017180605086009 + # datatype: LOGKT, si unit: - + # temperature range min - max: 323.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 155593.70211017 ; b = 49.184190898382 ; c = -0.017180605086009 ; d = -6321558.18007 ; e = 281208503.5788 ; f = -26448.24004423 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 121025243.65 -2978817.11627 506347.42326 -941.62365 0.32892 -5383692863.79 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 117317460.7831 -2978817.11627 506347.42326 -941.62365 0.32892 -5383692863.79 + +Leonite + 1 K2Mg(SO4)2:4H2O = +4.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SO4-2 + log_k -3.979 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3479676.5375716 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -55.627577147658 0.19993649370267 4162.5960972535 0 0 -0.00024663087222085 + # datatype: LOGKT, si unit: - + # temperature range min - max: 313.15 - 343.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 55.627577147658 ; b = -0.19993649370267 ; c = 0.00024663087222085 ; d = -4162.5960972535 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 79692.2519 -1064.981273 0 3.827752933 -0.004721709514 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3377272.2526 -1064.981273 0 3.827752933 -0.004721709514 0 + +Loeweite + 1 Mg7Na12(SO4)13:15H2O = +15.00000000 H2O +7.00000000 Mg+2 +12.00000000 Na+ +13.00000000 SO4-2 + log_k -11.040 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -19623238.931872 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 173.63053610769 -0.37007047163239 -22162.606016239 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -173.63053610769 ; b = 0.37007047163239 ; c = 0 ; d = 22162.606016239 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -424299.6294 3324.129485 0 -7.084941358 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -19984523.4523 3324.129485 0 -7.084941358 0 0 + + # pcon description (Mg1.5SiO3.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table 2, M1.5SH2.5, with LOGK298 = -23.57 +Mg1.5SiO3.5:2.5H2O(cr) + 1 Mg1.5SiO3.5:2.5H2O = +2.00000000 H2O -3.00000000 H+ +1.50000000 Mg+2 +1.00000000 Si(OH)4 + log_k 18.430 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Calculated from LOGK298 = -23.57 for Mg1.5SiO3.5(H2O)2.5(s) = 1.5Mg<2+> + SiO2(aq) + 3OH<-> + H2O(l) + # and from the stability constant of H2O(l) + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2361327.5001552 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (Mg1.5Si2O5.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table 2, M1.5S2H2.5, with LOGK298 = -28.80 +Mg1.5Si2O5.5:2.5H2O(cr) + 1 Mg1.5Si2O5.5:2.5H2O = -3.00000000 H+ +1.50000000 Mg+2 +2.00000000 Si(OH)4 + log_k 13.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Calculated from LOGK298 = -28.80 for Mg1.5Si2O5.5(H2O)2.5(s) = 1.5Mg<2+> + 2SiO2(aq) + 3OH<-> + + # H2O(l) and from the stability constant of H2O(l) + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -3226083.3131119 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Magnesite + 1 Mg(CO3) = +1.00000000 CO3-2 +1.00000000 Mg+2 + log_k -7.832 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1027981.774285 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Mercallite + 1 K(HSO4) = +1.00000000 H+ +1.00000000 K+ +1.00000000 SO4-2 + log_k -1.364 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1034298.3090615 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 811.13918338338 0 -42545.480725458 -284.80921041554 1975863.6049845 0.00014297813212423 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -811.13918338338 ; b = 0 ; c = -0.00014297813212423 ; d = 42545.480725458 ; e = -1975863.6049845 ; f = 123.69106847869 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -814526.581 15529.13293 -2368.04618 0 0.002737294 37827600 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1841040.6353 15529.13293 -2368.04618 0 0.002737294 37827600 + + # pcon description (Ca6Al2(SO4)3(OH)12:7H2O(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite13. Thermodynamic data from dehydration + # experiments in water unsaturated conditions. +Meta-ettringite_13H2O + 1 Ca6Al2(SO4)3(OH)12:7H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +11.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 38.985 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from dehydration experiments in water unsaturated conditions. Exact value was + # used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -10546283.349163 J mol-1, calculation mode CGHF + # DFH298 = -11535269.392 J mol-1, calculation mode CR + # S298 = 1963.9225586543 J mol-1 K-1, calculation mode CR + + -analytical_expression 411.78335313277 0 9912.903062501 -164.09662144853 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -411.78335313277 ; b = 0 ; c = 0 ; d = -9912.903062501 ; e = 0 ; f = 71.266257194063 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 189781.20855 7883.5374385868 -1364.383 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -10579029.89155 7883.5374385868 -1364.383 0 0 0 + + # pcon description (Ca6Al2(SO4)3(OH)12:3H2O(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite9. Thermodynamic data from dehydration + # experiments in water unsaturated conditions. +Meta-ettringite_9H2O + 1 Ca6Al2(SO4)3(OH)12:3H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 47.992 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from dehydration experiments in water unsaturated conditions. Exact value was + # used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -9546309.8120248 J mol-1, calculation mode CGHF + # DFH298 = -10648890.392 J mol-1, calculation mode CR + # S298 = 649.90061420348 J mol-1 K-1, calculation mode CR + + -analytical_expression 515.19500252853 0 -5706.6578731845 -181.07681631269 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -515.19500252853 ; b = 0 ; c = 0 ; d = 5706.6578731845 ; e = 0 ; f = 78.640662125209 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -109253.20475 9863.339689929 -1505.565 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9929503.04045 9863.339689929 -1505.565 0 0 0 + +Metaschoepite + 1 UO3:2H2O = +3.00000000 H2O -2.00000000 H+ +1.00000000 UO2+2 + log_k 5.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: original reaction in [ALT/BRE2004] UO2<2+> + 2OH<-> + H2O(l) = UO3:2H2O(cr) with logK=22.65+-0.13 + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -1633433.6366346 J mol-1, calculation mode CRLOGK + # DFH298 = -1826100 J mol-1, GUI/FAN2003 + # S298 = 188.54 J mol-1 K-1, GUI/FAN2003 + + +Mg(OH)Cl-3-1-8 + 1 Mg4Cl2(OH)6:8H2O = +2.00000000 Cl- +14.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2 + log_k 52.100 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5106510.5794827 J mol-1, calculation mode CGHF + # DFH298 = -5858941.4210569 J mol-1, calculation mode CR + # S298 = 703.63959139984 J mol-1 K-1, calculation mode CR + + -analytical_expression -8.3123895932882 0 18012.064689603 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.3123895932882 ; b = 0 ; c = 0 ; d = -18012.064689603 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 344838.1642 -159.1394 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5059063.52505 -159.1394 0 0 0 0 + +Mg(OH)Cl-5-1-8 + 1 Mg6Cl2(OH)10:8H2O = +2.00000000 Cl- +18.00000000 H2O -10.00000000 H+ +6.00000000 Mg+2 + log_k 86.735 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -6768124.2837983 J mol-1, calculation mode CGHF + # DFH298 = -7786011.0671483 J mol-1, calculation mode CR + # S298 = 550.3 J mol-1 K-1, calculation mode CR + + -analytical_expression 0 0 25860.139874614 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -25860.139874614 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 495088.3374 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6768124.87925 0 0 0 0 0 + +Mg(SeO3):6H2O(cr) + 1 Mg(SeO3):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO3-2 + log_k -5.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: HAG/MOO2012 + # Editor: Bok + # ref. state data + # DFG298 = -2274286.8491324 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Mg(SeO4):4.5H2O(cr) + 1 Mg(SeO4):4.5H2O = +4.50000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2 + log_k -0.573 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1965263.0628096 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 2.8854 -0.0116 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 366.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -2.8854 ; b = 0.0116 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 55.240598611484 0 -0.22208045466598 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1961991.5556 55.240598611484 0 -0.22208045466598 0 0 + +Mg(SeO4):6H2O(cr) + 1 Mg(SeO4):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2 + log_k -1.150 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2324264.1970061 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 0.104189 -0.00294098 0 0 0 -4.24071E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 281.15 - 363.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -0.104189 ; b = 0.00294098 ; c = 4.24071E-6 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 1.9946845251029 0 -0.056304670307203 -8.1187828009187E-5 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2317702.02975 1.9946845251029 0 -0.056304670307203 -8.1187828009187E-5 0 + +Mg(SeO4):7H2O(cr) + 1 Mg(SeO4):7H2O = +7.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2 + log_k -0.520 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2557810.6418669 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -8.6297 0.0272 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 281.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.6297 ; b = -0.0272 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -165.21445686474 0 0.52074037645816 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2554842.34585 -165.21445686474 0 0.52074037645816 0 0 + + # pcon description (Mg4Al2(OH)14:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M4A-OH-LDH Tentative data, recommended for alkali + # activated materials +Mg4Al2(OH)14:3H2O_ss(cr) + 1 Mg4Al2(OH)14:3H2O = +2.00000000 Al(OH)4- +9.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2 + log_k 34.307 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6371355.0245682 J mol-1, calculation mode CGHF + # DFH298 = -7171024.392 J mol-1, calculation mode CR + # S298 = 555.76779932321 J mol-1 K-1, calculation mode CR + + -analytical_expression -64.757159118562 0 16457.7757785 17.72708193267 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 64.757159118562 ; b = 0 ; c = 0 ; d = -16457.7757785 ; e = 0 ; f = -7.6987738636052 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 315081.9248 -1239.7671844765 147.392 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6252098.6622 -1239.7671844765 147.392 0 0 0 + + # pcon description (Mg8Al2(OH)22:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M8A-OH-LDH Tentative data, recommended for alkali + # activated materials +Mg8Al2(OH)22:3H2O_ss(cr) + 1 Mg8Al2(OH)22:3H2O = +2.00000000 Al(OH)4- +17.00000000 H2O -14.00000000 H+ +8.00000000 Mg+2 + log_k 101.671 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -9705461.9984618 J mol-1, calculation mode CGHF + # DFH298 = -10867963.392 J mol-1, calculation mode CR + # S298 = 812.83122073402 J mol-1 K-1, calculation mode CR + + -analytical_expression -149.69014936783 0 43575.141873223 42.518560925418 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 149.69014936783 ; b = 0 ; c = 0 ; d = -43575.141873223 ; e = 0 ; f = -18.465576388376 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 834240.28615 -2865.7979681574 353.521 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9451563.35565 -2865.7979681574 353.521 0 0 0 + + # pcon description (Mg6Al2(OH)18:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M6A-OH-LDH Tentative data, recommended for alkali + # activated materials +Mg6Al2(OH)18:3H2O_ss(cr) + 1 Mg6Al2(OH)18:3H2O = +2.00000000 Al(OH)4- +13.00000000 H2O -10.00000000 H+ +6.00000000 Mg+2 + log_k 67.989 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8038408.511515 J mol-1, calculation mode CGHF + # DFH298 = -9019490.392 J mol-1, calculation mode CR + # S298 = 684.31124908613 J mol-1 K-1, calculation mode CR + + -analytical_expression -107.04952346757 0 30008.862746627 30.062745730055 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 107.04952346757 ; b = 0 ; c = 0 ; d = -30008.862746627 ; e = 0 ; f = -13.056084581423 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 574515.67955 -2049.4488658151 249.957 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7851976.43485 -2049.4488658151 249.957 0 0 0 + +Mirabilite + 1 Na2(SO4):10H2O = +10.00000000 H2O +2.00000000 Na+ +1.00000000 SO4-2 + log_k -1.228 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3646321.4020305 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -28.124656234905 0.13294449531573 0 0 0 -0.00014332309879433 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 303.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 28.124656234905 ; b = -0.13294449531573 ; c = 0.00014332309879433 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -538.4421493 0 2.545201591 -0.002743898333 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3639313.4433 -538.4421493 0 2.545201591 -0.002743898333 0 + +Misenite + 1 K8(HSO4)6(SO4) = +6.00000000 H+ +8.00000000 K+ +7.00000000 SO4-2 + log_k -10.634 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -7528807.8467572 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 -0.051382883169635 -1060.8171975263 0 0 9.2736771459495E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 323.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0.051382883169635 ; c = -9.2736771459495E-5 ; d = 1060.8171975263 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -20309.1795 0 0 -0.98371727 0.001775431 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7488417.1186 0 0 -0.98371727 0.001775431 0 + + # pcon description (Ca4Al2(CO3)(OH)12:5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monocarbonate. +Monocarboaluminate + 1 Ca4Al2(CO3)(OH)12:5H2O = +2.00000000 Al(OH)4- +1.00000000 CO3-2 +4.00000000 Ca+2 +9.00000000 H2O -4.00000000 H+ + log_k 24.539 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7344734.9738674 J mol-1, calculation mode CGHF + # DFH298 = -8256209.392 J mol-1, calculation mode CR + # S298 = 660.5998217923 J mol-1 K-1, calculation mode CR + + -analytical_expression 140.01036698816 0 2199.4597210037 -49.64706278542 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -140.01036698816 ; b = 0 ; c = 0 ; d = -2199.4597210037 ; e = 0 ; f = 21.561445410412 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 42108.36335 2680.4798240242 -412.791 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7442696.08545 2680.4798240242 -412.791 0 0 0 + + # pcon description (Ca4Al2CO9:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monocarbonate9. Thermodynamic data from + # hydration-dehydration experiments. +Monocarboaluminate_9H2O + 1 Ca4Al2CO9:9H2O = +2.00000000 Al(OH)4- +1.00000000 CO3-2 +4.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ + log_k 28.537 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6847633.6170747 J mol-1, calculation mode CGHF + # DFH298 = -7624871.392 J mol-1, calculation mode CR + # S298 = 644.31972924588 J mol-1 K-1, calculation mode CR + + -analytical_expression 158.24382021679 0 4217.5185506025 -58.135476414124 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -158.24382021679 ; b = 0 ; c = 0 ; d = -4217.5185506025 ; e = 0 ; f = 25.247916609471 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 80743.8308 3029.556857054 -483.368 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6929779.9858 3029.556857054 -483.368 0 0 0 + + # pcon description (Ca4Al2(SO4)(OH)12:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate12. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate + 1 Ca4Al2(SO4)(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.789 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7785136.9323444 J mol-1, calculation mode CGHF + # DFH298 = -8764515.392 J mol-1, calculation mode CR + # S298 = 794.99455054305 J mol-1 K-1, calculation mode CR + + -analytical_expression 129.17641082566 0 3298.8556238409 -45.849605087973 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -129.17641082566 ; b = 0 ; c = 0 ; d = -3298.8556238409 ; e = 0 ; f = 19.91223048715 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 63156.15145 2473.0651765761 -381.217 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7874893.33495 2473.0651765761 -381.217 0 0 0 + + # pcon description (Ca4Al2SO10:10.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate10.5. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_10.5H2O + 1 Ca4Al2SO10:10.5H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +8.50000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 28.134 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7421749.1508965 J mol-1, calculation mode CGHF + # DFH298 = -8317858.392 J mol-1, calculation mode CR + # S298 = 724.39687806964 J mol-1 K-1, calculation mode CR + + -analytical_expression 145.90417350251 0 3409.9893744319 -52.216907550776 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -145.90417350251 ; b = 0 ; c = 0 ; d = -3409.9893744319 ; e = 0 ; f = 22.677514811354 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 65283.7923 2793.3159645777 -434.158 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7517055.21995 2793.3159645777 -434.158 0 0 0 + + # pcon description (Ca4Al2SO10:14H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate14. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_14H2O + 1 Ca4Al2SO10:14H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.764 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8259560.2654236 J mol-1, calculation mode CGHF + # DFH298 = -9327542.392 J mol-1, calculation mode CR + # S298 = 964.32839551754 J mol-1 K-1, calculation mode CR + + -analytical_expression 102.9436203764 0 4849.1253117241 -37.359507655893 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -102.9436203764 ; b = 0 ; c = 0 ; d = -4849.1253117241 ; e = 0 ; f = 16.225028021577 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 92835.8581 1970.8418981167 -310.626 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8319494.2605 1970.8418981167 -310.626 0 0 0 + + # pcon description (Ca4Al2SO10:16H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate16. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_16H2O + 1 Ca4Al2SO10:16H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +14.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.850 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8733350.0065993 J mol-1, calculation mode CGHF + # DFH298 = -9936178.392 J mol-1, calculation mode CR + # S298 = 978.56382726581 J mol-1 K-1, calculation mode CR + + -analytical_expression 86.970602059222 0 3920.9977330499 -29.611486425538 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -86.970602059222 ; b = 0 ; c = 0 ; d = -3920.9977330499 ; e = 0 ; f = 12.860105155564 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75066.97925 1665.040590335 -246.205 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8811543.77155 1665.040590335 -246.205 0 0 0 + + # pcon description (Ca4Al2SO10:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate9. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_9H2O + 1 Ca4Al2SO10:9H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 30.153 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7054514.1537468 J mol-1, calculation mode CGHF + # DFH298 = -7851488.392 J mol-1, calculation mode CR + # S298 = 707.01330688173 J mol-1 K-1, calculation mode CR + + -analytical_expression 159.85270529643 0 4550.7830372558 -58.584330285248 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -159.85270529643 ; b = 0 ; c = 0 ; d = -4550.7830372558 ; e = 0 ; f = 25.442851368881 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 87124.135 3060.3587475705 -487.1 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7139504.4031 3060.3587475705 -487.1 0 0 0 + +Na(H2PO4):2H2O(cr) + 1 Na(H2PO4):2H2O = +2.00000000 H2O +2.00000000 H+ +1.00000000 Na+ +1.00000000 PO4-3 + log_k -19.160 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -1871090.9214124 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na(HSO4):H2O(cr) + 1 Na(HSO4):H2O = +1.00000000 H2O +1.00000000 H+ +1.00000000 Na+ +1.00000000 SO4-2 + log_k -0.160 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1244009.8199912 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -2084.9391815025 -3.2002881826477 -245.31335308506 1136.1197412953 -9.3689034754649 0.0025706509192769 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 333.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 2084.9391815025 ; b = 3.2002881826477 ; c = -0.0025706509192769 ; d = 245.31335308506 ; e = 9.3689034754649 ; f = -493.41053442591 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4696.485816 -39915.83487 9446.267589 -61.26901723 0.0492147102 -179.3661932 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1247794.190716 -39915.83487 9446.267589 -61.26901723 0.0492147102 -179.3661932 + +Na-Boltwoodite + 1 Na(UO2(SiO3OH)):H2O = +1.00000000 H2O -3.00000000 H+ +1.00000000 Na+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 + log_k 6.070 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [SHV/MAZ2011]: specification of uncertainty 0.16 (negative) and 0.26 (positive) for the dissolution + # process; THEREDA: formation reaction with +0.16/-0.26), resp. + # LOGK298 value reference: SHV/MAZ2011 + # Editor: Richter + # ref. state data + # DFG298 = -2726179.4930073 J mol-1, calculation mode CRLOGK + # DFH298 = -215800 J mol-1, SHV/MAZ2011 + # S298 = 9454.2160768315 J mol-1 K-1, calculation mode CGHF + + +Na-Compreignacite + 1 Na2(UO2)6O4(OH)6:7H2O = +17.00000000 H2O -14.00000000 H+ +2.00000000 Na+ +6.00000000 UO2+2 + log_k 39.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [GOR/FEI2008]: specification of uncertainty 1.10 (positive) and 0.70 (negative) for 1 sigma; here: + # 2sigma + # LOGK298 value reference: GOR/FEI2008 + # Editor: Richter + # ref. state data + # DFG298 = -10045698.583882 J mol-1, calculation mode CRLOGK + # DFH298 = -10936400 J mol-1, KUB/HEL2006 + # S298 = 1697.8768119463 J mol-1 K-1, calculation mode CGHF + + +Na-Weeksite + 1 Na2((UO2)2(Si2O5)3):4H2O = -5.00000000 H2O -6.00000000 H+ +2.00000000 Na+ +6.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 1.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: [GUI/FAN2003]: not selected as recommended but as guidance value for scoping calculations + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -9089843.8818636 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na2(CO3):7H2O(cr) + 1 Na2(CO3):7H2O = +1.00000000 CO3-2 +7.00000000 H2O +2.00000000 Na+ + log_k -0.455 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2714383.485375 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na2(HPO4):12H2O(cr) + 1 Na2(HPO4):12H2O = +12.00000000 H2O +1.00000000 H+ +2.00000000 Na+ +1.00000000 PO4-3 + log_k -14.170 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -4475963.8461781 J mol-1, calculation mode CRLOGK + # DFH298 = -5309837.5180781 J mol-1, calculation mode CGHF + # S298 = 621.58 J mol-1 K-1, WAT/STA1967 + + + # pcon description (Na2(HPO4):7H2O(cr)): logK for original reaction: 1.406 +Na2(HPO4):7H2O(cr) + 1 Na2(HPO4):7H2O = +7.00000000 H2O +1.00000000 H+ +2.00000000 Na+ +1.00000000 PO4-3 + log_k -13.756 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original equation: 2Na<+> + HPO4<2-> + 7H2O = Na2HPO4:7H2O(cr) log K = 1.406 + # LOGK298 value reference: SCH/MUN2015 + # Editor: Bok + # ref. state data + # DFG298 = -3287899.1362773 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Na2(SeO3)(cr) + 1 Na2(SeO3) = +2.00000000 Na+ +1.00000000 SeO3-2 + log_k 2.015 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -874794.81811739 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 14.4551 -0.063691 0 0 0 7.36799E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 313.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -14.4551 ; b = 0.063691 ; c = -7.36799E-5 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 276.74096381398 0 -1.2193557101837 0.0014105918699779 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -886298.16005 276.74096381398 0 -1.2193557101837 0.0014105918699779 0 + +Na2(SeO3):5H2O(cr) + 1 Na2(SeO3):5H2O = +5.00000000 H2O +2.00000000 Na+ +1.00000000 SeO3-2 + log_k 0.751 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2067715.5199562 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -741.455 -1.23387 0 409.66799997158 0 0.0010843 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 313.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 741.455 ; b = 1.23387 ; c = -0.0010843 ; d = 0 ; e = 0 ; f = -177.9165518 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -14195.057199514 3406.1886824437 -23.622276775751 0.020758779051235 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2071999.74055 -14195.057199514 3406.1886824437 -23.622276775751 0.020758779051235 0 + +Na2(SeO4)(cr) + 1 Na2(SeO4) = +2.00000000 Na+ +1.00000000 SeO4-2 + log_k 0.807 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -958785.78697241 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 2.84759 -0.0101888 0 0 0 1.12152E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 293.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -2.84759 ; b = 0.0101888 ; c = -1.12152E-5 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 54.516731198474 0 -0.19506321866386 0.00021471350992844 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -963390.78865 54.516731198474 0 -0.19506321866386 0.00021471350992844 0 + +Na2(SeO4):10H2O(cr) + 1 Na2(SeO4):10H2O = +10.00000000 H2O +2.00000000 Na+ +1.00000000 SeO4-2 + log_k -0.599 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -3338215.6683267 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 14.3231 0 -4449.16 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 303.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -14.3231 ; b = 0 ; c = 0 ; d = 4449.16 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -85178.575489801 274.21384139882 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3419972.5251398 274.21384139882 0 0 0 0 + + # pcon description (Na2(SeO4):7.5H2O(cr)): metastable phase below T = 20 °C +Na2(SeO4):7.5H2O(cr) + 1 Na2(SeO4):7.5H2O = +7.50000000 H2O +2.00000000 Na+ +1.00000000 SeO4-2 + log_k 0.048 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2741669.7735741 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 6.719 0 -1988.99 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 293.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -6.719 ; b = 0 ; c = 0 ; d = 1988.99 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -38078.948579835 128.63435990523 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2780022.1079798 128.63435990523 0 0 0 0 + +Na2Ca(SeO4)2:6H2O(cr) + 1 Na2Ca(SeO4)2:6H2O = +1.00000000 Ca+2 +6.00000000 H2O +2.00000000 Na+ +2.00000000 SeO4-2 + log_k -2.994 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -3395614.859849 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -2.9942 0 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 2.9942 ; b = 0 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -57.323560117317 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3378523.8404 -57.323560117317 0 0 0 0 + +Na2Ca5(SO4)6:3H2O(cr) + 1 Na2Ca5(SO4)6:3H2O = +5.00000000 Ca+2 +3.00000000 H2O +2.00000000 Na+ +6.00000000 SO4-2 + log_k -22.722 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -8593080.4138142 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 546.66362911343 0 -23668.368585611 -198.02549354982 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 308.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -546.66362911343 ; b = 0 ; c = 0 ; d = 23668.368585611 ; e = 0 ; f = 86.001379124856 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -453127.21852381 10465.7897663 -1646.48296612 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8916511.6931238 10465.7897663 -1646.48296612 0 0 0 + +Na3(HSO4)(SO4)(cr) + 1 Na3(HSO4)(SO4) = +1.00000000 H+ +3.00000000 Na+ +2.00000000 SO4-2 + log_k -0.634 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2277489.2256807 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -11519.940283365 -6.0776274585873 246146.80517292 4955.7505755006 0 0.0027346034769501 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 11519.940283365 ; b = 6.0776274585873 ; c = -0.0027346034769501 ; d = -246146.80517292 ; e = 0 ; f = -2152.2551286288 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 4712442.126 -220547.4568 41204.58816 -116.3552281 0.0523535563 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 2438574.4549 -220547.4568 41204.58816 -116.3552281 0.0523535563 0 + +Na3(PO4):12H2O(cr) + 1 Na3(PO4):12H2O = +12.00000000 H2O +3.00000000 Na+ +1.00000000 PO4-3 + log_k -3.313 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -4675944.5273484 J mol-1, calculation mode CRLOGK + # DFH298 = -5480300 J mol-1, GLU/MED1981 + # S298 = 706.54452540141 J mol-1 K-1, calculation mode CGHF + + +Na3[NpO2(CO3)2](cr) + 1 Na3(NpO2(CO3)2) = +2.00000000 CO3-2 +3.00000000 Na+ +1.00000000 NpO2+ + log_k -14.220 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2830591.7113797 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na4Mg3(SeO4)5:18H2O(cr) + 1 Na4Mg3(SeO4)5:18H2O = +18.00000000 H2O +3.00000000 Mg+2 +4.00000000 Na+ +5.00000000 SeO4-2 + log_k -3.940 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: HAG/MOO2012 + # Editor: Bok + # ref. state data + # DFG298 = -8902377.3521518 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +NaAm(CO3)2:5H2O(cr) + 1 NaAm(CO3)2:5H2O = +1.00000000 Am+3 +2.00000000 CO3-2 +5.00000000 H2O +1.00000000 Na+ + log_k -21.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3222020.6072493 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +NaCm(CO3)2:5H2O(cr) + 1 NaCm(CO3)2:5H2O = +2.00000000 CO3-2 +1.00000000 Cm+3 +5.00000000 H2O +1.00000000 Na+ + log_k -21.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3219259.1932493 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +NaNpO2(CO3):3.5H2O(cr) + 1 NaNpO2(CO3):3.5H2O = +1.00000000 CO3-2 +3.50000000 H2O +1.00000000 Na+ +1.00000000 NpO2+ + log_k -11.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2590397.3615901 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Nahcolite + 1 Na(HCO3) = +1.00000000 CO3-2 +1.00000000 H+ +1.00000000 Na+ + log_k -10.728 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -851090.4983 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Natron + 1 Na2(CO3):10H2O = +1.00000000 CO3-2 +10.00000000 H2O +2.00000000 Na+ + log_k -0.818 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3427876.939999 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Nd(OH)3(am) + 1 Nd(OH)3 = +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 + log_k 17.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1284940.6583682 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Nd(OH)3(cr) +# 1 Nd(OH)3 = +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 +# log_k 16.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1291790.3088053 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +Nesquehonite + 1 Mg(CO3):3H2O = +1.00000000 CO3-2 +3.00000000 H2O +1.00000000 Mg+2 + log_k -5.164 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1724172.218345 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Ningyoite + 1 Ca(U(PO4)2):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +2.00000000 PO4-3 +1.00000000 U+4 + log_k -55.920 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: original reaction Ca<2+> + U<4+> + 2H3PO4<0> + 2H2O = CaU(PO4)2:2H2O(cr)+6H<+>, mean of 4 log K + # (12.97,13.59,11.57,11.96)=12.52; S=36cal/mol K questionable (revised by [LAN1978] 70 cal/mol K) + # LOGK298 value reference: MUT1965 + # Editor: Richter + # ref. state data + # DFG298 = -3927122.4817444 J mol-1, calculation mode CRLOGK + # DFH298 = -4275388.5152444 J mol-1, calculation mode CGHF + # S298 = 293 J mol-1 K-1, LAN1978 + + +Np(OH)4(am) + 1 Np(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 + log_k -0.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original reaction: Np<4+> + 4OH<-> --> 2H2O(l) + NpO2(am,hyd); logK=56.7 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1444330.5503216 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Np2O5(cr) +# 1 Np2O5 = +1.00000000 H2O -2.00000000 H+ +2.00000000 NpO2+ +# log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # LOGK298 value reference: ALT/BRE2004 + # Editor: Marquardt + # ref. state data + # DFG298 = -2033834.028598 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# NpO2(OH)_aged(s) +# 1 NpO2(OH) = +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ +# log_k 4.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1118077.6441547 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +NpO2(OH)_fresh(am) + 1 NpO2(OH) = +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ + log_k 5.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1114652.8189361 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (NpO2.5_hyd(s)): The species is equivalent with Np2O5(s)! Use this species with care, because it will be not in + # equilibrium in certain aquatic systems! +NpO2.5_hyd(s) + 1 NpO2.5 = +0.50000000 H2O -1.00000000 H+ +1.00000000 NpO2+ + log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: The species is equivalent with Np2O5(s)! Use this species with care, because it will be not in + # equilibrium in several aquatic systems! + # LOGK298 value reference: ALT/BRE2004 + # Editor: Marquardt + # ref. state data + # DFG298 = -1007498.744948 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Picromerite + 1 K2Mg(SO4)2:6H2O = +6.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SO4-2 + log_k -4.334 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3955986.1842832 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0.91955613347638 0 -1566.4743318196 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 323.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -0.91955613347638 ; b = 0 ; c = 0 ; d = 1566.4743318196 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -29989.90633 17.6047585 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3961235.04303 17.6047585 0 0 0 0 + +Pirssonite + 1 Na2Ca(CO3)2:2H2O = +2.00000000 CO3-2 +1.00000000 Ca+2 +2.00000000 H2O +2.00000000 Na+ + log_k -9.239 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2659525.873864 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Polyhalite + 1 K2MgCa2(SO4)4:2H2O = +2.00000000 Ca+2 +2.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +4.00000000 SO4-2 + log_k -14.132 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5656968.6001475 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -35.688476438812 0.15686265013816 0 0 0 -0.00028361694298935 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 35.688476438812 ; b = -0.15686265013816 ; c = 0.00028361694298935 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -683.2503053 0 3.003110928 -0.00542980206 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5576305.1699 -683.2503053 0 3.003110928 -0.00542980206 0 + +Portlandite + 1 Ca(OH)2 = +1.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ + log_k 22.870 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -896542.09202696 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 375.10104763535 0.25090688653806 0 -167.72076815029 0 -0.00013526861504049 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -375.10104763535 ; b = -0.25090688653806 ; c = 0.00013526861504049 ; d = 0 ; e = 0 ; f = 72.840204108246 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 7181.2509495777 -1394.5143267856 4.80357314 -0.0025896965 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1027086.7857 7181.2509495777 -1394.5143267856 4.80357314 -0.0025896965 0 + +Pu(OH)4(am) + 1 Pu(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Pu+4 + log_k -2.330 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original reaction: 4OH<-> + Pu<4+> --> 2H2O(l) + PuO2(am,hyd); logK=58.33 (GUI/FAN2003) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1439849.002332 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Rutherfordine + 1 UO2(CO3) = +1.00000000 CO3-2 +1.00000000 UO2+2 + log_k -14.760 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1564701.1873764 J mol-1, calculation mode CRLOGK + # DFH298 = -1691301.6403764 J mol-1, calculation mode CGHF + # S298 = 144.2 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, tricarboalu03. Small differences between the + # composition of this Pcon and that in LOT/KUL2019 are due to a small charge imbalance in the latter + # which had to be corrected for THEREDA. +Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr) + 1 Ca1.999998Al0.666668CO3(OH)4:8.666667H2O = +0.66666800 Al(OH)4- +1.00000000 CO3-2 +1.99999800 Ca+2 +9.99999500 H2O -1.33332800 H+ + log_k 3.174 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4857269.7931815 J mol-1, calculation mode CGHF + # DFH298 = -5599003.2833109 J mol-1, calculation mode CR + # S298 = 620.94438292482 J mol-1 K-1, calculation mode CR + + -analytical_expression 82.318338257948 0 -2586.0630692773 -28.479489470817 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -82.318338257948 ; b = 0 ; c = 0 ; d = 2586.0630692773 ; e = 0 ; f = 12.368485124597 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -49509.83295 1575.973619627 -236.793 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4924896.9297476 1575.973619627 -236.793 0 0 0 + + # pcon description (Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite03_ss. Small differences between the + # composition of this Pcon and that in LOT/KUL2019 are due to a small charge imbalance in the latter + # which had to be corrected for THEREDA. +Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr) + 1 Ca1.999998Al0.666668SO4(OH)4:8.666667H2O = +0.66666800 Al(OH)4- +1.99999800 Ca+2 +9.99999500 H2O -1.33332800 H+ +1.00000000 SO4-2 + log_k 3.720 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5070257.927481 J mol-1, calculation mode CGHF + # DFH298 = -5846343.2833109 J mol-1, calculation mode CR + # S298 = 634.61766080339 J mol-1 K-1, calculation mode CR + + -analytical_expression 83.271307095041 0 -3192.0482052606 -27.822565611203 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -83.271307095041 ; b = 0 ; c = 0 ; d = 3192.0482052606 ; e = 0 ; f = 12.083186717337 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -61111.33765 1594.2180810601 -231.331 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5152603.1559476 1594.2180810601 -231.331 0 0 0 + + # pcon description (Ca4Al2(SO4)(OH)12:6H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate12 +Ca4Al2(SO4)(OH)12:6H2O_ss(cr) + 1 Ca4Al2(SO4)(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.789 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7785136.9323444 J mol-1, calculation mode CGHF + # DFH298 = -8764515.392 J mol-1, calculation mode CR + # S298 = 794.99455054305 J mol-1 K-1, calculation mode CR + + -analytical_expression 129.17644304524 0 3298.8556238409 -45.849605087973 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -129.17644304524 ; b = 0 ; c = 0 ; d = -3298.8556238409 ; e = 0 ; f = 19.91223048715 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 63156.15145 2473.0657934156 -381.217 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7874893.33495 2473.0657934156 -381.217 0 0 0 + + # pcon description (Ca4Al2(OH)14:6H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH13 +Ca4Al2(OH)14:6H2O_ss(cr) + 1 Ca4Al2(OH)14:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -6.00000000 H+ + log_k 58.760 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7332921.4769598 J mol-1, calculation mode CGHF + # DFH298 = -8268507.392 J mol-1, calculation mode CR + # S298 = 835.3494648997 J mol-1 K-1, calculation mode CR + + -analytical_expression 55.324904978393 0 15044.874910155 -19.004607607664 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -55.324904978393 ; b = 0 ; c = 0 ; d = -15044.874910155 ; e = 0 ; f = 8.2535962147451 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 288032.1259 1059.1879355132 -158.014 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7380293.4974 1059.1879355132 -158.014 0 0 0 + +Saleeite + 1 Mg((UO2)2(PO4)2) = +1.00000000 Mg+2 +2.00000000 PO4-3 +2.00000000 UO2+2 + log_k -46.320 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 4 + # data description: original reaction: Mg<2+>+2UO2OH<->+2H2PO4<->+8H2O(l)=Mg(UO2)2(PO4)2:10H2O(cr)+2H<+>, original value + # logK=17.7 + # LOGK298 value reference: MUT/HIR1968 + # Editor: Richter + # ref. state data + # DFG298 = -4675855.6855722 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. + # pcon description (SeO2(cr)): Data added to calculate the dissolution of oxidic SeO2(cr) only. Phase will not form from aqueous + # solution. +# SeO2(cr) +# 1 SeO2 = -1.00000000 H2O +2.00000000 H+ +1.00000000 SeO3-2 +# log_k -8.154 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -171796.9412 J mol-1, calculation mode CGHF + # DFH298 = -225390 J mol-1, OLI/NOL2005 + # S298 = 67.49 J mol-1 K-1, OLI/NOL2005 +# +# -analytical_expression -7.4429872835325 0 -212.06728917605 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 7.4429872835325 ; b = 0 ; c = 0 ; d = 212.06728917605 ; e = 0 ; f = 0 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4060 -142.495 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -129312.05695 -142.495 0 0 0 0 + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. + # pcon description (SeO3(cr)): Data added to calculate the dissolution of oxidic SeO3(cr) only. Phase will not form from aqueous + # solution. +# SeO3(cr) +# 1 SeO3 = -1.00000000 H2O +2.00000000 H+ +1.00000000 SeO4-2 +# log_k 20.356 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -86154.0443 J mol-1, calculation mode CGHF + # DFH298 = -163100 J mol-1, OLI/NOL2005 + # S298 = 91.74 J mol-1 K-1, OLI/NOL2005 +# +# -analytical_expression -6.7237344332975 0 8073.7046522027 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 6.7237344332975 ; b = 0 ; c = 0 ; d = -8073.7046522027 ; e = 0 ; f = 0 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 154570 -128.725 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -47774.68555 -128.725 0 0 0 0 + +Sepiolite + 1 Mg2Si3O7.5(OH):3H2O = -0.50000000 H2O -4.00000000 H+ +2.00000000 Mg+2 +3.00000000 Si(OH)4 + log_k 15.910 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: ALT/BRE2011 + # Editor: Thoenen + # ref. state data + # DFG298 = -4628915.3122431 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +SiO2:2H2O(am) + 1 SiO2:2H2O = +1.00000000 Si(OH)4 + log_k -2.714 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1324672.4268703 J mol-1, calculation mode CRLOGK + # DFH298 = -1476317 J mol-1, HUM/BER2002 + # S298 = 181.85560949274 J mol-1 K-1, calculation mode CGHF + + -analytical_expression -8.476 0 -485.24 3.0679999988967 0 -2.268E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Note that [GUN/ARN2000] assume waterfree amorphous silica SiO2(am), leading toa different formation + # reaction. + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.476 ; b = 0 ; c = 2.268E-6 ; d = 485.24 ; e = 0 ; f = -1.33241547 + # LOGKT value reference: GUN/ARN2000 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9289.8551570793 -162.27189084042 25.508916670826 0 -4.3420557860555E-5 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1318473.2404921 -162.27189084042 25.508916670826 0 -4.3420557860555E-5 0 + +SiO2_alpha_Qtz(cr) + 1 SiO2 = -2.00000000 H2O +1.00000000 Si(OH)4 + log_k -3.746 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -856287.03927025 J mol-1, calculation mode CRLOGK + # DFH298 = -910700 J mol-1, COX/WAG1989 + # S298 = 41.460035452796 J mol-1 K-1, calculation mode CGHF + + -analytical_expression -34.188 0 197.47 12.245000000218 0 -5.851E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 34.188 ; b = 0 ; c = 5.851E-6 ; d = -197.47 ; e = 0 ; f = -5.317935931 + # LOGKT value reference: GUN/ARN2000 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 3780.5368433527 -654.52470552763 101.81117495181 0 -0.00011201661553885 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -831122.21629165 -654.52470552763 101.81117495181 0 -0.00011201661553885 0 + +Sklodowskite + 1 Mg((UO2)2(SiO3OH)2):6H2O = +6.00000000 H2O -6.00000000 H+ +1.00000000 Mg+2 +2.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 14.480 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 3, 3, 4 + # data description: ATTENTION: [HEM1982] estimated DFG298=-6319+-25kJ/mol; no logK from solubility experiments are + # available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so + # the logK should be used with reservation + # LOGK298 value reference: HEM1982 + # Editor: Richter + # ref. state data + # DFG298 = -6319032.7765623 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Soddyite + 1 (UO2)2(SiO4):2H2O = +2.00000000 H2O -4.00000000 H+ +1.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 6.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: mean of values of [MOL/GEI1996] (−5.74 ± 0.21) and [NGU/SIL1992] (−6.7 ± 0.5) with increased + # uncertainty, no recommendation in [GUI/FAN2003] but suggestion as guidance level; validation by + # [GOR/MAZ2007] (logK=-6.43+0.37/-0.2; uncertainty 1sigma) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3653175.5833433 J mol-1, calculation mode CRLOGK + # DFH298 = -4045400 J mol-1, GOR/MAZ2007 + # S298 = 90.802860450444 J mol-1 K-1, calculation mode CGHF + + +SrCl2:6H2O(cr) + 1 SrCl2:6H2O = +2.00000000 Cl- +6.00000000 H2O +1.00000000 Sr+2 + log_k 1.807 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SCH2016 + # Editor: Scharge + # ref. state data + # DFG298 = -2238830.0477169 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca2Al2SiO7:8H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite +Ca2Al2SiO7:8H2O_ss(cr) + 1 Ca2Al2SiO7:8H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +3.00000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4 + log_k 4.113 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5714156.7080982 J mol-1, calculation mode CGHF + # DFH298 = -6368839.6083 J mol-1, calculation mode CR + # S298 = 546.85279321892 J mol-1 K-1, calculation mode CR + + -analytical_expression 11.402514069791 0 1366.8997255818 -4.7987193472616 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -11.402514069791 ; b = 0 ; c = 0 ; d = -1366.8997255818 ; e = 0 ; f = 2.0840573327181 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 26169.11315 218.29961284089 -39.899 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5711464.743585 218.29961284089 -39.899 0 0 0 + + # pcon description (Ca2Al2SiO7:7H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite7. Thermodynamic data from + # hydration-dehydration experiments. +Ca2Al2SiO7:7H2O_ss(cr) + 1 Ca2Al2SiO7:7H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4 + log_k 4.814 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5473015.059347 J mol-1, calculation mode CGHF + # DFH298 = -6075640.6083 J mol-1, calculation mode CR + # S298 = 488.19800485334 J mol-1 K-1, calculation mode CR + + -analytical_expression 23.157602259936 0 1202.2541714514 -9.042866025779 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -23.157602259936 ; b = 0 ; c = 0 ; d = -1202.2541714514 ; e = 0 ; f = 3.9272668155862 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 23016.99595 443.3492102466 -75.187 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5477476.544685 443.3492102466 -75.187 0 0 0 + + # pcon description (Ca2Al2SiO7:5.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite5.5. Thermodynamic data from + # hydration-dehydration experiments. +Straetlingite_5.5H2O + 1 Ca2Al2SiO7:5.5H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4 + log_k 7.096 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5104278.8489488 J mol-1, calculation mode CGHF + # DFH298 = -5612366.6083 J mol-1, calculation mode CR + # S298 = 455.39530487592 J mol-1 K-1, calculation mode CR + + -analytical_expression 37.90802831895 0 2181.4892015989 -15.409086043555 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -37.90802831895 ; b = 0 ; c = 0 ; d = -2181.4892015989 ; e = 0 ; f = 6.6920810398884 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 41764.32015 725.74415211752 -128.119 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5103018.746335 725.74415211752 -128.119 0 0 0 + +Sylvite + 1 KCl = +1.00000000 Cl- +1.00000000 K+ + log_k 0.915 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -408505.9282844 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 304.77676968573 0.13790334257568 -8489.1470608957 -125.4761728306 0 -6.7749124336097E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 473.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -304.77676968573 ; b = -0.13790334257568 ; c = 6.7749124336097E-5 ; d = 8489.1470608957 ; e = 0 ; f = 54.493609470667 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -162523.3941 5834.903636 -1043.271639 2.640137947 -0.0012970464 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -576251.322025 5834.903636 -1043.271639 2.640137947 -0.0012970464 0 + +Syngenite + 1 K2Ca(SO4)2:H2O = +1.00000000 Ca+2 +1.00000000 H2O +2.00000000 K+ +2.00000000 SO4-2 + log_k -7.367 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2885025.2116945 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -151158.64948956 -86.823298283915 3119446.3473134 65742.718563954 0 0.043860422598123 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 151158.64948956 ; b = 86.823298283915 ; c = -0.043860422598123 ; d = -3119446.3473134 ; e = 0 ; f = -28551.699897644 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 59721312.9236 -2893908.7268 546617.8335 -1662.21848 0.8397009377 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 56878338.3454 -2893908.7268 546617.8335 -1662.21848 0.8397009377 0 + +Tachyhydrite + 1 Mg2CaCl6:12H2O = +1.00000000 Ca+2 +6.00000000 Cl- +12.00000000 H2O +2.00000000 Mg+2 + log_k 17.556 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -4996339.7666944 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -1002.2661367653 -1.7625936147928 -25.117725014436 573.81702459558 0 0.0014123757521892 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 1002.2661367653 ; b = 1.7625936147928 ; c = -0.0014123757521892 ; d = 25.117725014436 ; e = 0 ; f = -249.205567404 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -480.8749209 -19188.22859 4771.001651 -33.74457936 0.0270397131 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5097031.2981709 -19188.22859 4771.001651 -33.74457936 0.0270397131 0 + +TcO2:0.6H2O + 1 TcO2:0.6H2O = -0.40000000 H2O +1.00000000 TcO(OH)2 + log_k -8.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -523622.11376001 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Th(OH)4_aged(am) + 1 Th(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 + log_k 8.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: Original reaction: 4OH<-> + Th<4+> --> 2H2O(l) + ThO2(am,hyd,aged); logK=47.5 (RAN/FUG2008) + # LOGK298 value reference: RAN/FUG2008 + # Editor: Marquardt + # ref. state data + # DFG298 = -1604825.5101372 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Th(OH)4_fresh(am) +# 1 Th(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 +# log_k 9.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: 4OH<-> + Th<4+> --> 2H2O(l) + ThO2(am,hyd,fresh) ; logK=46.7 (RAN/FUG2008) + # LOGK298 value reference: RAN/FUG2008 + # Editor: Marquardt + # ref. state data + # DFG298 = -1600259.0765124 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + + # pcon description (Ca3(SiO3)(SO4)(CO3):15H2O(cr)): Original reaction from LOT/KUL2019, Table B2, thaumasite +Thaumasite + 1 Ca3(SiO3)(SO4)(CO3):15H2O = +1.00000000 CO3-2 +3.00000000 Ca+2 +14.00000000 H2O -2.00000000 H+ +1.00000000 SO4-2 +1.00000000 Si(OH)4 + log_k -0.917 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7564704.808582 J mol-1, calculation mode CGHF + # DFH298 = -8700746.2163 J mol-1, calculation mode CR + # S298 = 895.67244803623 J mol-1 K-1, calculation mode CR + + -analytical_expression 167.23392872987 0 -8544.4088860229 -56.373616725459 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -167.23392872987 ; b = 0 ; c = 0 ; d = 8544.4088860229 ; e = 0 ; f = 24.482750668796 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -163581.56985 3201.6712868886 -468.719 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7723052.110185 3201.6712868886 -468.719 0 0 0 + +Thenardite + 1 Na2(SO4) = +2.00000000 Na+ +1.00000000 SO4-2 + log_k -0.287 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1269551.3395426 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 93.073968674702 0.0020388855766128 -3908.9785529183 -32.677596981177 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 473.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -93.073968674702 ; b = -0.0020388855766128 ; c = 0 ; d = 3908.9785529183 ; e = 0 ; f = 14.191700050784 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -74836.78364 1781.886588 -271.6978801 0.0390341458 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1342747.06594 1781.886588 -271.6978801 0.0390341458 0 0 + +Thermonatrite + 1 Na2(CO3):H2O = +1.00000000 CO3-2 +1.00000000 H2O +2.00000000 Na+ + log_k 0.484 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1286181.89487 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Trona + 1 Na3(CO3)(HCO3):2H2O = +2.00000000 CO3-2 +2.00000000 H2O +1.00000000 H+ +3.00000000 Na+ + log_k -11.379 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2380892.82585 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Trona-K + 1 K2Na(HCO3)(CO3):2H2O = +2.00000000 CO3-2 +2.00000000 H2O +1.00000000 H+ +2.00000000 K+ +1.00000000 Na+ + log_k -9.099 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2408988.290489 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +U(HPO4)2:4H2O(cr) + 1 U(HPO4)2:4H2O = +4.00000000 H2O +2.00000000 H+ +2.00000000 PO4-3 +1.00000000 U+4 + log_k -55.194 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H2O + 2H3PO4<0-> + U<4+> = U(HPO4)2:4H2O(cr) + 4H<+>; original value 11.79 + # +-0.1500 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3844452.92193 J mol-1, calculation mode CRLOGK + # DFH298 = -4334817.84173 J mol-1, calculation mode CGHF + # S298 = 372 J mol-1 K-1, GUI/FAN2003 + + +U(OH)2(SO4)(cr) + 1 U(OH)2(SO4) = +2.00000000 H2O -2.00000000 H+ +1.00000000 SO4-2 +1.00000000 U+4 + log_k -3.168 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 2OH-<> + SO4<2-> + U<4+> = U(OH)2(SO4)(cr); original value 31.170 +-0.500 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1766227.5695294 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +U(OH)4(am) + 1 U(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 U+4 + log_k 1.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: original reaction: U<4+> + 4OH<-> = UO2(am,hyd)+2H2O, logK=-54.5+-1.0 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1469858.5662291 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +UO2(SO4):2.5H2O(cr) + 1 UO2(SO4):2.5H2O = +2.50000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2 + log_k -1.589 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # data description: remark in [GUI/FAN2003]: internally calculated from DRG + # Editor: Richter + # ref. state data + # DFG298 = -2298475.99875 J mol-1, calculation mode CRLOGK + # DFH298 = -2607000 J mol-1, GUI/FAN2003 + # S298 = 246.0554293141 J mol-1 K-1, calculation mode CGHF + + +UO2(SO4):3.5H2O(cr) + 1 UO2(SO4):3.5H2O = +3.50000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2 + log_k -1.585 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # data description: calculated from DRG298 + # Editor: Richter + # ref. state data + # DFG298 = -2535596.31485 J mol-1, calculation mode CRLOGK + # DFH298 = -2901600 J mol-1, GUI/FAN2003 + # S298 = 286.52362485326 J mol-1 K-1, calculation mode CGHF + + +UO2(SO4):3H2O(cr) + 1 UO2(SO4):3H2O = +3.00000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2 + log_k -1.504 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 0.5H2O(g) + UO2SO4:3H2O=UO2SO4:3.5H2O(cr) , original value 0.831+-0.023; with + # H2O(g) = H2O(l) logK = 1.50 +- 0.03 and UO2<2+> + SO4<-2> + 3.5 H2O = UO2SO4:3.5H2O logK = 1.585 + # +- 0.019 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2416561.0520145 J mol-1, calculation mode CRLOGK + # DFH298 = -2751500 J mol-1, GUI/FAN2003 + # S298 = 274.08726384203 J mol-1 K-1, calculation mode CGHF + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. + # pcon description (UO2(cr)): logK calculated from thermochemical data [GUI/FAN2003], not suitable for solubility predictions in + # geochemical modelling! +# Uraninite +# 1 UO2 = +2.00000000 H2O -4.00000000 H+ +1.00000000 U+4 +# log_k -4.852 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # data description: logK calculated from thermochemical data [GUI/FAN2003], not suitable for solubility predictions!, + # solubilty is too low compared to experimental solubility measurements! + # Editor: Richter + # ref. state data + # DFG298 = -1031833.2957 J mol-1, calculation mode CGHF + # DFH298 = -1085000 J mol-1, GUI/FAN2003 + # S298 = 77.03 J mol-1 K-1, GUI/FAN2003 +# + +Uranophane + 1 Ca((UO2)2(SiO3OH)2):5H2O = +1.00000000 Ca+2 +5.00000000 H2O -6.00000000 H+ +2.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 10.820 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [SHV/MAZ2011]: specification of uncertainty for the formation reaction 0.62 (positive) and 0.29 + # (negative), resp.; no neutral complex given + # LOGK298 value reference: SHV/MAZ2011 + # Editor: Richter + # ref. state data + # DFG298 = -6200214.9162955 J mol-1, calculation mode CRLOGK + # DFH298 = -322200 J mol-1, SHV/MAZ2011 + # S298 = 22422.440632552 J mol-1 K-1, calculation mode CGHF + + +Vanthoffite + 1 MgNa6(SO4)4 = +1.00000000 Mg+2 +6.00000000 Na+ +4.00000000 SO4-2 + log_k -1.328 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5010691.8183598 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 31.984789315281 -0.078258186126696 -2975.6262274557 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -31.984789315281 ; b = 0.078258186126696 ; c = 0 ; d = 2975.6262274557 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -56967.8992 612.343794 0 -1.498240746 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5060078.3729 612.343794 0 -1.498240746 0 0 + +Weeksite + 1 K2((UO2)2(Si2O5)3):4H2O = -5.00000000 H2O -6.00000000 H+ +2.00000000 K+ +6.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 16.910 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 3, 3, 4 + # data description: ATTENTION: [HEM1982] estimated DFG298=-9043+-25kJ/mol; no logK from solubility experiments are + # available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so + # the logK should be used with reservation + # LOGK298 value reference: HEM1982 + # Editor: Richter + # ref. state data + # DFG298 = -9042996.2851672 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Zippeite + 1 K3((UO2)4(SO4)2O3(OH)):3.3H2O = +7.30000000 H2O -7.00000000 H+ +3.00000000 K+ +2.00000000 SO4-2 +4.00000000 UO2+2 + log_k 4.140 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SHA/SZY2016 + # Editor: Richter + # ref. state data + # DFG298 = -7853233.533922 J mol-1, calculation mode CRLOGK + # DFH298 = -8655970 J mol-1, SHA/SZY2016 + # S298 = 653.16150005698 J mol-1 K-1, calculation mode CGHF + + + +####### Gases ######## +H2O(g) + 1 H2O = +1.00000000 H2O + log_k 1.499 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -228581.88429125 J mol-1, calculation mode CTPFUNC + # DFH298 = -241826 J mol-1, calculation mode CR + # S298 = 188.835 J mol-1 K-1, calculation mode CR + + -analytical_expression -25.098992738291 -0.0024978902210035 3035.8670276007 6.8895972638162 0 1.2700278628684E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 25.098992738291 ; b = 0.0024978902210035 ; c = -1.2700278628684E-6 ; d = -3035.8670276007 ; e = 0 ; f = -2.9921140742111 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 58121.199906494 -480.5162944 57.28355645 -0.047821718 2.4314485E-5 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -179019.11619351 -480.5162944 57.28355645 -0.047821718 2.4314485E-5 0 + + # pcon description (CO2(g)): original value 1.472+-0.020 +CO2(g) + 1 CO2 = +1.00000000 CO3-2 -1.00000000 H2O +2.00000000 H+ + log_k -18.156 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: CO2(aq) = CO2(g). original value 1.472+-0.020 + # LOGK298 value reference: DEV/VAN2012a + # Editor: Freyer + # ref. state data + # DFG298 = -394397.0397 J mol-1, calculation mode CGHF + # DFH298 = -393372 J mol-1, DEV/VAN2012a + # S298 = 214.33 J mol-1 K-1, DEV/VAN2012a + + +H2(g) + 1 H2 = +1.00000000 H2 + log_k -3.106 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = 0 J mol-1, calculation mode CGHF + # DFH298 = 0 J mol-1, Definition/Convention + # S298 = 130.68 J mol-1 K-1, COX/WAG1989 + + -analytical_expression -52.9503 0 2400.9753 16.889231398602 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 353.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from equation 2 at page 1 of YOU/BAT1981: + # ln(x(H2))=-48.1611+55.2845/(T/100K)+16.8893ln(T/100K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 52.9503 ; b = 0 ; c = 0 ; d = -2400.9753 ; e = 0 ; f = -7.3349 + # LOGKT value reference: YOU/BAT1981 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + +O2(g) + 1 O2 = +1.00000000 O2 + log_k -2.891 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Moog + # ref. state data + # DFG298 = 16502.952191156 J mol-1, calculation mode CGHF + # DFH298 = -11765.698410322 J mol-1, calculation mode CR + # S298 = 110.3384812964 J mol-1 K-1, calculation mode CR + + -analytical_expression -61.4784 0 3130.87 19.433219512746 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -61.4784 ; b = ; c = ; d = 3130.87 ; e = ; f = 8.43974 + # LOGKT value reference: BOK/MOO2016 + # Editor: Moog + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -59940.089060351 1176.9957779428 -161.57769797092 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -59940.089060351 1176.9957779428 -161.57769797092 0 0 0 + + +############### PITZER BLOCK ############################################# +PITZER +-redox FALSE + + +############### all beta0 values ############################################# +-B0 +(UO2)2(OH)2+2 Cl- 0.389 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0.146 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 0.2145 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0.2106 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ -0.0003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 0.4746 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0.0454 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- -0.072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- -0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- -0.091 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 0.5856 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 1.792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 0.516 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 0.593 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 0.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 0.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 0.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- -0.074 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 0.37 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 0.37 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 0.37 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- -0.0792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 0.58 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 0.58 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # beta0 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 0.58 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 0.3065449714743 523608.18638425 2228.557995242 -4.1971890564676 0.0014752200493114 -22971638.598298 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 523608.18638425; b = -13074.636319461; c = 2228.557995242; d = -4.1971890564676; e = 0.0014752200493114; f = -22971638.598298 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 0.29864096296195 988.07446509111 7.6242665704492 -0.014306066510313 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 988.07446509111; b = -42.190019472007; c = 7.6242665704492; d = -0.014306066510313; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- -0.10982596597323 415.17295604065 0 0.00026407394395334 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 415.17295604065; b = -1.5810565301582; c = 0; d = 0.00026407394395334; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 0.19974354984252 55277.170954591 457.9184134079 -1.2511930110049 0.00056153968969872 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 55277.170954591; b = -2471.1092331818; c = 457.9184134079; d = -1.2511930110049; e = 0.00056153968969872; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- -0.0318 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- -0.072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- -0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- -0.091 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 0.5856 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 1.792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 0.516 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 0.593 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- 0.03676 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 0.09849 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0.17621966566776 9901.2219784713 50.067215202357 -0.10902829201997 4.2832131817909E-5 -351026.15442901 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 9901.2219784713; b = -285.6473091587; c = 50.067215202357; d = -0.10902829201997; e = 4.2832131817909E-5; f = -351026.15442901 + # beta0 value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0.2104173443892 -3779.1070431174 -21.070988995129 0.052015109988574 -2.399772686271E-5 134621.0365025 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -3779.1070431174; b = 118.05012777677; c = -21.070988995129; d = 0.052015109988574; e = -2.399772686271E-5; f = 134621.0365025 + # beta0 value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0.091034198373177 18216.370413134 101.57210751098 -0.2634251798665 0.0001303524096458 -648886.46966143 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 18216.370413134; b = -565.47153166155; c = 101.57210751098; d = -0.2634251798665; e = 0.0001303524096458; f = -648886.46966143 + # beta0 value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 0.02675 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.02675; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ -0.11281 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.11281; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 0.1488 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 0.048079377548734 -758.47633050695 -4.7061851476336 0.010071983860725 -3.7598981538277E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -758.47633050695; b = 26.737234722473; c = -4.7061851476336; d = 0.010071983860725; e = -3.7598981538277E-6; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- -0.11116 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- 0.0296 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 0.05884 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- -0.00029999639184557 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.00029999639184557; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0.13733900526985 147.00940705996 0 0.00078787849058873 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 147.00940705996; b = -0.59063893403091; c = 0; d = 0.00078787849058873; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 0.24164 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 0.049949391296254 -14114.520235733 -111.05626428528 0.29099890961573 -0.00012610398328222 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -14114.520235733; b = 604.5925786277; c = -111.05626428528; d = 0.29099890961573; e = -0.00012610398328222; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- -0.074 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 0.35234576217139 -9.5949075987732 0 -0.00045632571158819 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -9.5949075987732; b = 0.52058075085694; c = 0; d = -0.00045632571158819; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0.329 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 0.51924712485356 -231093.45360515 -654.03512875098 0.61027675302183 0 13434138.420831 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -231093.45360515; b = 4168.9585266703; c = -654.03512875098; d = 0.61027675302183; e = 0; f = 13434138.420831 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 0.22087967316165 165423.9906188 658.46229851464 -1.1598500501533 0.00038270739671658 -7748191.3861327 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 165423.9906188; b = -3907.3147032293; c = 658.46229851464; d = -1.1598500501533; e = 0.00038270739671658; f = -7748191.3861327 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- -0.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 0.125 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- -0.354 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 0.0399 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0.075393193875365 9931.0954 37.468729 -0.063524 2.0008E-5 -508663.3 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 9931.0954; b = -223.8321; c = 37.468729; d = -0.063524; e = 2.0008E-5; f = -508663.3 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- -0.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 0.125 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 2.022 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- -0.354 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- -0.0436 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0.0277 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 -0.0172 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 0.10575811127717 -447.90677731674 -5.0006267881412 0.015156973239521 -7.1150145889711E-6 -10.641894979855 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -447.90677731674; b = 26.213145709303; c = -5.0006267881412; d = 0.015156973239521; e = -7.1150145889711E-6; f = -10.641894979855 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 0.48 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 1.8 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # beta0 value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0.10436084822611 -98.888405195742 0 -0.0010478515797703 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -98.888405195742; b = 0.74845113296049; c = 0; d = -0.0010478515797703; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 0.15641 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 0.019579891046159 1052.0403467436 7.8553275217993 -0.012964613626797 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 1052.0403467436; b = -44.400069456973; c = 7.8553275217993; d = -0.012964613626797; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 1.31 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 0.212 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 1.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 0.06 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # beta0 value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- -0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 0.5856 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 1.792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 0.516 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 0.593 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 1.32 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 0.48 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta0 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 1.8 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta0 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # beta0 value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0.1415 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # beta0 value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 1.32 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 0.2092 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.2092; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 0.09196 0 0 0.000533821 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.09196; b = 0; c = 0; d = 0.000533821; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 0.32761 0 0 -0.000589244 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.32761; b = 0; c = 0; d = -0.000589244; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 0.09481 0 0 0.000403623 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.09481; b = 0; c = 0; d = 0.000403623; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 0.32761 0 0 -0.000589244 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.32761; b = 0; c = 0; d = -0.000589244; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0.09771 0 0 -2.55183E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.09771; b = 0; c = 0; d = -2.55183E-5; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 0.2145 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0.2106 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ -0.0003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 0.4746 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0.0454 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0.0217 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0.0499 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 0.221 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 0.0196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 0.282054 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # beta0 value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- -0.3681 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ -0.0087 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 0.2964 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ -0.0578 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 0.3138 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0.01111 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- 1.092 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 1.64 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # beta0 value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 1.27 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 0.4274 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # beta0 value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 0.322 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # beta0 value reference: PIT1991 + # Editor: Richter + + + +############### all beta1 values ############################################# +-B1 +(UO2)2(OH)2+2 Cl- 2.259 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 1.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 2.53 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0.532 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 0.1735 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 1.729 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0.398 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 0.403 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 1.81 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- -0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 5.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 15.044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 1.75 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 3.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 1.2043 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 8.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 8.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # beta1 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 8.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 1.7081116892327 0 0 -0.015416814600998 3.1790617595766E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 3.478658161044; c = 0; d = -0.015416814600998; e = 3.1790617595766E-5; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 2.977 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 2.3635849121353 0 -19.068132359132 0.064205260809429 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 91.863314703229; c = -19.068132359132; d = 0.064205260809429; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- -0.2303 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.2303; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 3.1973939581533 -80237.681510341 -665.41621490168 1.8400554958205 -0.00084165749112995 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -80237.681510341; b = 3589.7944058151; c = -665.41621490168; d = 1.8400554958205; e = -0.00084165749112995; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- 0.2945 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 0.403 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 1.81 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- -0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 5.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 15.044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 1.75 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 3.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- -0.0005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 0.53084 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0.2995216975078 189788.67075591 776.48444741115 -1.3963936941488 0.00046718218052799 -8599260.9958506 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 189788.67075591; b = -4588.8079271153; c = 776.48444741115; d = -1.3963936941488; e = 0.00046718218052799; f = -8599260.9958506 + # beta1 value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0.44112969327247 0 0 0.0016007779060677 -2.6845177100247E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.20249372758434; c = 0; d = 0.0016007779060677; e = -2.6845177100247E-6; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 1.42414 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.42414; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 1.77141 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.77141; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 1.43 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 0.21807681736678 112193.16841662 478.32163208852 -0.90718308906128 0.00032392910397498 -4946661.7980636 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 112193.16841662; b = -2804.0348355283; c = 478.32163208852; d = -0.90718308906128; e = 0.00032392910397498; f = -4946661.7980636 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 0.04699 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- -0.013 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 1.06932 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 0.012027181430032 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.012027181430032; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0.33487971107695 -2151.130770341 0 -0.017131182753022 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -2151.130770341; b = 12.657469805761; c = 0; d = -0.017131182753022; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 5.65323 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 0.7792906266748 25616.79189368 252.60626183174 -0.80171327199471 0.0004186181651332 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 25616.79189368; b = -1322.5700475074; c = 252.60626183174; d = -0.80171327199471; e = 0.0004186181651332; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 2.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 1.6814797738046 1239.2880942931 0 0.016394622815563 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 1239.2880942931; b = -7.3631696542185; c = 0; d = 0.016394622815563; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0.6072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 1.7289792050033 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 1.7289792050033; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 3.3428960066279 55777.546009983 340.94273642432 -0.92294789945276 0.00047034934295508 -1819568.1965241 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 55777.546009983; b = -1872.4550736665; c = 340.94273642432; d = -0.92294789945276; e = 0.00047034934295508; f = -1819568.1965241 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 0.224 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 4.73 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- -0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 1.389 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0.2763279443389 27034.783 102.2781 -0.171355 5.4624E-5 -1335514 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 27034.783; b = -611.8806; c = 102.2781; d = -0.171355; e = 5.4624E-5; f = -1335514 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 0.224 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 4.73 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 19.22 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- -0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- -0.03389 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0.0411 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 1.2116 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 0.020774634253919 282.41816236695 3.1531865163269 0.018747217872392 -2.8837959348127E-5 7.2454235949245 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 282.41816236695; b = -21.918105273919; c = 3.1531865163269; d = 0.018747217872392; e = -2.8837959348127E-5; f = 7.2454235949245 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 4.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 22.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # beta1 value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0.1245819743129 -206.11199903783 0 -0.0012958058812917 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -206.11199903783; b = 1.2022295299777; c = 0; d = -0.0012958058812917; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 3.9397 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 1.1129875007365 -50431.463443382 -291.10699873715 0.42220582235853 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -50431.463443382; b = 1702.9905586626; c = -291.10699873715; d = 0.42220582235853; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 30 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 2.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 11.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 1.98 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # beta1 value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 1.81 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 5.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 15.044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 1.75 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 3.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 5.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 13.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 4.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta1 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 22.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta1 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 1.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # beta1 value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0.281 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # beta1 value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 5.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 13.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 1.9927 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.9927; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 1.60028 0 0 0.0180793 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.60028; b = 0; c = 0; d = 0.0180793; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 3.90403 0 0 -0.000370423 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 3.90403; b = 0; c = 0; d = -0.000370423; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 1.62335 0 0 0.00741599 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.62335; b = 0; c = 0; d = 0.00741599; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 3.90403 0 0 -0.000370423 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 3.90403; b = 0; c = 0; d = -0.000370423; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0.78265 0 0 0.0360869 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.78265; b = 0; c = 0; d = 0.0360869; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 2.53 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0.532 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 0.1735 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 1.729 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0.398 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 3.1973 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0.7793 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 3.343 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 1.113 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 1.44967 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 1.30949 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # beta1 value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 2.6972 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 1.661 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 1.84 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0.1595 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- 13.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 1.93 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 5.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # beta1 value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 13.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 1.644 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # beta1 value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 1.827 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # beta1 value reference: PIT1991 + # Editor: Richter + + + +############### all beta2 values ############################################# +-B2 +(UO2)2(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # beta2 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- -5.72 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -5.72; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 -54.567258536473 0 0 0.5813966191593 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -227.91066053882; c = 0; d = 0.5813966191593; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- 0.3259 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 -37.2495431195 0 -3193.0895050815 21.925295748391 -0.019118021865416 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 13318.126201215; c = -3193.0895050815; d = 21.925295748391; e = -0.019118021865416; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # beta2 value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # beta2 value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta2 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta2 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # beta2 value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # beta2 value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 -54.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 -37.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 -24.31 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # beta2 value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- -160 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # beta2 value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # beta2 value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # beta2 value reference: PIT1991 + # Editor: Richter + + + +############### all cphi values ############################################# +-C0 +(UO2)2(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 0.0388 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- 0.048 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- -0.016 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 -0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 0.0103 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # cphi value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 0.0022244525915234 -49450.01852654 -210.95365351615 0.39806395333454 -0.0001401890552649 2165261.2860198 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -49450.01852654; b = 1237.2084127933; c = -210.95365351615; d = 0.39806395333454; e = -0.0001401890552649; f = 2165261.2860198 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- -0.0031 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 0.0388 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- 0.048 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- -0.016 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 -0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- 0.00024 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 -0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0.055234800743801 12441.700655481 69.371030308497 -0.17062382103554 7.5001664802453E-5 -443201.09567623 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 12441.700655481; b = -387.73249251308; c = 69.371030308497; d = -0.17062382103554; e = 7.5001664802453E-5; f = -443201.09567623 + # cphi value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 -0.0015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- -0.00078798909643054 91.270112261712 0.58644312766853 -0.0012980628672801 4.9570761092068E-7 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 91.270112261712; b = -3.3052735859041; c = 0.58644312766853; d = -0.0012980628672801; e = 4.9570761092068E-7; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 0.0197 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- -0.008 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 0.00012 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 0.00053772255469336 7.1255733237116 0 0.00022865325034578 -1.8366779120813E-7 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 7.1255733237116; b = -0.075207675506645; c = 0; d = 0.00022865325034578; e = -1.8366779120813E-7; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0.001788662588501 -22.315984605208 0 -0.00020221458776836 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -22.315984605208; b = 0.13692712105358; c = 0; d = -0.00020221458776836; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 -0.00944 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 -4.8823274312326E-9 9686.0875025558 76.990124012268 -0.20302803127067 8.8625084082025E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 9686.0875025558; b = -418.49135389981; c = 76.990124012268; d = -0.20302803127067; e = 8.8625084082025E-5; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 0.0051899397863093 12.528229322268 0 2.8564736424319E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 12.528229322268; b = -0.045346523422936; c = 0; d = 2.8564736424319E-5; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- -0.012029348243018 -55992.114162006 -174.81198244032 0.17956232737988 0 2964964.3394071 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -55992.114162006; b = 1096.9039631968; c = -174.81198244032; d = 0.17956232737988; e = 0; f = 2964964.3394071 + # cphi value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 0.025000979788872 2488.0005592639 12.705371182873 -0.024264178170666 6.9398165325636E-6 -67851.921246016 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 2488.0005592639; b = -73.329119045042; c = 12.705371182873; d = -0.024264178170666; e = 6.9398165325636E-6; f = -67851.921246016 + # cphi value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 0.0284 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 0.0007 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- 0.051 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 0.0044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0.0015304749340781 -4635.055 -18.11616 0.0311444 -9.9052E-6 221646.78 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -4635.055; b = 107.86756; c = -18.11616; d = 0.0311444; e = -9.9052E-6; f = 221646.78 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 0.0284 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 0.0007 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 -0.305 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- 0.051 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- 0.00605 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 0.00585 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- -0.005834393258024 94.829903241325 1.0586866346744 -0.0033388376450779 1.6148627458055E-6 1.862581604426 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 94.829903241325; b = -5.503962125203; c = 1.0586866346744; d = -0.0033388376450779; e = 1.6148627458055E-6; f = 1.862581604426 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # cphi value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0.0021542996464022 17.300056299236 0 0.00011826675205965 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 17.300056299236; b = -0.091131605628721; c = 0; d = 0.00011826675205965; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 -0.03498 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 0.0049699330996809 -494.28155511456 -3.1202844717061 0.004681676697336 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -494.28155511456; b = 18.045079042636; c = -3.1202844717061; d = 0.004681676697336; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # cphi value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- -0.016 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 -0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # cphi value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # cphi value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # cphi value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # cphi value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ -0.008580317 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.008580317; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 0.003337544 0 0 -0.000124498 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.003337544; b = 0; c = 0; d = -0.000124498; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 0.00896 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00896; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 0.00059397 0 0 -8.46862E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00059397; b = 0; c = 0; d = -8.46862E-5; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 0.00896 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00896; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0.0411 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 0.025 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- -0.000552 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # cphi value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 0.0063 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 0.035 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 0.0114 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0.00236 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- -0.112 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- -0.2635 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # cphi value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- -0.0368 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # cphi value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 -0.0176 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # cphi value reference: PIT1991 + # Editor: Richter + + + +############### all alpha1 and alpha2 values ############################################# +-ALPHAS +#Ion1 Ion2 Alpha1 Alpha2 +(UO2)2(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # alpha value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- 2 50 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 1.4 12 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- -1 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ OH- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 1.4 12 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # alpha value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # alpha value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # alpha value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # alpha value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # alpha value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # alpha value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 1.4 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 1.4 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # alpha value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- 2 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # alpha value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # alpha value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # alpha value reference: PIT1991 + # Editor: Richter + + + +############### all theta values ############################################# +-THETA +(UO2)3(OH)4+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Am(CO3)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)2<->) + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(CO3)3-3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)3<3->) + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(CO3)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)<+>) + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(OH)2+ Ca+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Pitzer parameter were deduced from Cm-Data and refined by Nd(OH)3(s) and Am(OH)3(s) data. + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Mg+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from: Nd(OH)2<+> and Am(OH)2<+> data (and from interaction with Ca<2+>) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Pitzer parameter were deduced from Cm-Data. + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)2- SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # theta value reference: ALT/BRE2004 + # Editor: Marquardt + +Am+3 Mg+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Ca+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Mg+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl2<+> interaction with Ca<2+> [KOE/FAN1997] + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Ca+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Mg+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> interaction with Ca<2+> [KOE/FAN1997] + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CO3-2 HCO3- -0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Ca2(Am(OH)4)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Am(OH)6)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca+2 H+ 0.096861568224187 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.096861568224187; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cl- CO3-2 -0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- H2PO4- 0.10037 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +Cl- HCO3- 0.03 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- HPO4-2 0.07083 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +Cl- HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Cl- PO4-3 0.24341 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +Cl- SO4-2 0.01999975951872 614.5226089362 0 0.0066204233736244 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 614.5226089362; b = -4.0149983991821; c = 0; d = 0.0066204233736244; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Cl- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Cm(CO3)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)3-3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)4-5 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Ca+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Mg+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: The Pitzer parameters for these species have therefore been adjusted to the present solubility data + # for Nd(OH)3(s) and literature data for the solubility of aged Am(OH)3(s) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)2- SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # theta value reference: ALT/BRE2004 + # Editor: Marquardt + +Cm+3 Mg+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Ca+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Mg+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Ca+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Mg+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Ca+2 -0.09812 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ K+ -0.00555 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Mg+2 -0.13117 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Na+ -0.01676 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +H2PO4- HPO4-2 -0.32361 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +HCO3- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +K+ Ca+2 0.11559860965783 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.11559860965783; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +K+ H+ 0.015377431744399 -55.875359263937 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -55.875359263937; b = 0.20278430500932; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +K+ Mg+2 9.6357988255136E-10 -1048.5973881773 0 -0.0079210297311925 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1048.5973881773; b = 5.8786678886283; c = 0; d = -0.0079210297311925; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Mg+2 Ca+2 -0.018035230826522 -4785.6280582116 -42.263061386734 0.12329171808287 -5.9523467917494E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -4785.6280582116; b = 225.36273870948; c = -42.263061386734; d = 0.12329171808287; e = -5.9523467917494E-5; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ 0.10115592702734 0 0 -0.0031309680558061 5.8285013290036E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.51653862168501; c = 0; d = -0.0031309680558061; e = 5.8285013290036E-6; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Mg+2 Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Mg+2 Mg3(OH)4+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Na+ Ca+2 0.058133189525463 2267.2117127993 14.014772007938 -0.021273515304588 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 2267.2117127993; b = -81.053952529918; c = 14.014772007938; d = -0.021273515304588; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Na+ H+ 0.034537720691614 -4.0542575885501 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -4.0542575885501; b = 0.048135767274039; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Na+ K+ -0.011999855679855 0 0 1.4781672211197E-7 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.012043927235552; c = 0; d = 1.4781672211197E-7; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Na+ Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Na+ Mg3(OH)4+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Na+ Mg+2 0.069999158088045 0 0 0.00044723332094534 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.063343456551807; c = 0; d = 0.00044723332094534; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Nd(OH)2+ Ca+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Mg+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm(OH)2<+> data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # theta value reference: ALT/BRE2004 + # Editor: Marquardt + +Nd+3 Mg+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Ca+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Mg+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+> and Ca<2+>. Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Ca+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Mg+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and Ca<2+>. Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NpO2(CO3)2-3 Cl- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 CO3-2 -1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 5, 2 + # data description: A value of -0.83 should be used for carbonate concentrations more than 1 molal. However, the + # corresponding value of the solubility product, obtained by fitting, is lower than the value in the + # THEREDA database. + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Cl- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Cl- -0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- -0.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: FAN/NEC1995 + # Editor: Marquardt + +NpO2+ Ca+2 0.09 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: FEL/ALT2016 + # Editor: Cevirim + +NpO2+ K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Mg+2 0.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # theta value reference: FAN/NEC1995 + # Editor: Marquardt + +OH- CO3-2 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +OH- Cl- -0.05507306101229 -49.361345504841 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -49.361345504841; b = 0.11048570304889; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +OH- HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SO4-2 -0.011626071686011 0 0.14531158458115 -0.0022722938962054 1.9538423356786E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.33575218581995; c = 0.14531158458115; d = -0.0022722938962054; e = 1.9538423356786E-6; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +OH- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +PO4-3 HPO4-2 0.25528 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 Al(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SO4-2 CO3-2 0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 H2PO4- 0.13769 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 HCO3- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 HPO4-2 0.09124 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 HSO4- -0.1185090938615 121059.80972999 478.64841878646 -0.83397701136569 0.00027042821215948 -5704023.4169222 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 121059.80972999; b = -2844.522811955; c = 478.64841878646; d = -0.83397701136569; e = 0.00027042821215948; f = -5704023.4169222 + # theta value reference: VOI2020 + # Editor: Freyer + +SO4-2 PO4-3 1.09665 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 SiO(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SeO3-2 Cl- -0.00775 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.00775; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 SO4-2 0.05692 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.05692; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: HAG/MOO2012 + # Editor: Bok + +SeO4-2 CO3-2 0.01997 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.01997; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: BOK2020 + # Editor: Bok + +SeO4-2 Cl- 0.00317 0 0 5.07444E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00317; b = 0; c = 0; d = 5.07444E-5; e = 0; f = 0 + # theta value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 OH- -0.06208 0 0 0.00041714285714286 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 291.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.06208; b = 0; c = 0; d = 0.00041714285714286; e = 0; f = 0 + # theta value reference: BOK2020 + # Editor: Bok + +SeO4-2 SO4-2 -0.05898 0 0 -0.00196229 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.05898; b = 0; c = 0; d = -0.00196229; e = 0; f = 0 + # theta value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Sr+2 Ca+2 0.45946 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +Sr+2 K+ 0.041523 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +Sr+2 Mg+2 0.0014857 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +Sr+2 Na+ 0.101684 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +TcO4- Cl- 0.067 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: NEC/KOE1998 + # Editor: Gaona + +Th(CO3)5-6 Cl- 1.8 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 H+ 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 Na+ 0.42 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: MAR/GAO2014 + # Editor: Marquardt + +UO2(CO3)2-2 Cl- -0.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: Estimated value assuming that Θa/Cl-= -0.25±0.1 for a=Np(V)-cabonato complex NpO2(CO3)n1-2n with + # n=1-3 ([RUN/NEU1996]), valid only for low ionic strength (<0-5-1m) + # theta value reference: NEC/FAN2001 + # Editor: Richter + +UO2(CO3)3-4 Cl- -0.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: Estimated value assuming that Θa/Cl-= -0.25±0.1 for a=Np(V)-cabonato complex NpO2(CO3)n1-2n with + # n=1-3 ([RUN/NEU1996]), valid only for low ionic strength (<0-5-1m) + # theta value reference: NEC/FAN2001 + # Editor: Richter + +UO2+2 Mg+2 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Na+ 0.03 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: YAL/CEV2019 + # Editor: Richter + + + +############### all lamda values ############################################# +-LAMDA +CO2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 Ca+2 0.183 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 Cl- -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: REA1990 + # Editor: Freyer + +CO2 H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 HSO4- -0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 K+ 0.051 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 Mg+2 0.183 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 SO4-2 0.097 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +Mg+2 UO2(CO3) 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3) 0.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # data description: valid until 3.5 M NaClO4 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +NpO2(OH) Cl- -0.19 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # lamda value reference: FAN/NEC1995 + # Editor: Marquardt + +NpO2(OH) K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # data description: estimated based on analogies of charge and ionic radius + # lamda value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH) Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # data description: estimated based on analogies of charge and ionic radius + # lamda value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH) Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # lamda value reference: FAN/NEC1995 + # Editor: Marquardt + +NpO2Cl Ca+2 0.11 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: FEL/ALT2016 + # Editor: Cevirim + +NpO2Cl Cl- 0.011 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: FEL/ALT2016 + # Editor: Cevirim + +SO4-2 UO2(CO3) 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Si(OH)4 Ca+2 -0.040031663675 0 0 0.01905021 -2.903E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -3.13927572; b = 0.01905021; c = -2.903E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 Cl- 0.1870899418 0 0 -0.01009447 1.468E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # data description: experimentally funded up to 373.15 K, extrapolated above 373.15 K + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = 1.89180073; b = -0.01009447; c = 1.468E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 H+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 K+ -0.160269156725 0 0 0.00997044 -1.461E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -1.83422294; b = 0.00997044; c = -1.461E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 Mg+2 -0.040031663675 0 0 0.01905021 -2.903E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: in analogy to Mg<2+> interaction + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -3.13927572; b = 0.01905021; c = -2.903E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 Na+ -0.090053149575 0 0 0.00951253 -1.427E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -1.65770483; b = 0.00951253; c = -1.427E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 SO4-2 0.2039225637 0 0 -0.01832861 2.712E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = 3.257808017; b = -0.01832861; c = 2.712E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +U(SO4)2 Cl- 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # lamda value reference: RAI/RAO1999 + # Editor: Richter + +UO2(CO3) Cl- -0.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: estimated value assuming that theta(a,Cl<->)=-0.25+-0.1 for a=Np(V)-carbonato complex + # NpO2(CO3)n<1-2n> with n=1-3 ([RUN/NEU1996]) + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Am(OH)3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 Na+ -0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca+2 UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Cm(OH)3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 Na+ -0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +K+ U(OH)4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 U(OH)4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Mg+2 UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +Na+ U(OH)4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +Nd(OH)3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 Na+ -0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from: Cm(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(OH)4 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +O2 CO3-2 0.3681 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Ca+2 0.2764 9055 30.82 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.2764; b = 9055; c = 30.82; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 H2PO4- 0.1292 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 H3PO4 0.0139 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 H+ 0.03643 3007 9.906 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 310.2 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.03643; b = 3007; c = 9.906; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 HPO4-2 0.3078 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 HSO4- 0.03295 5016 16.28 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 310.2 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.03295; b = 5016; c = 16.28; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ 0.1505 -1580 -5.328 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.1505; b = -1580; c = -5.328; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Mg+2 0.2476 6038 20.73 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.2476; b = 6038; c = 20.73; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ 0.1487 1847 6.185 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.1487; b = 1847; c = 6.185; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 OH- 0.06238 1776 5.624 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.06238; b = 1776; c = 5.624; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 PO4-3 0.2878 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 SO4-2 0.1262 7499 26.96 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.1262; b = 7499; c = 26.96; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +Pu(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)4 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)4 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Th(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +U(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +UO2(OH)2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + + + +############### all psi values ############################################# +-PSI +(UO2)3(OH)4+2 Na+ Cl- 0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: YAL/CEV2019 + # Editor: Richter + +Am(CO3)2- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)2<->) + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(CO3)3-3 Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)3<3->) + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(CO3)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 0, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)<+>) + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(OH)2+ Ca+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Pitzer parameter were deduced from Cm-Data and refined by Nd(OH)3(s) and Am(OH)3(s) data. + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Mg+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # data description: value from: Nd(OH)2<+> and Am(OH)2<+> data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- OH- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- OH- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Ca+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Mg+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)2- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)2- SO4-2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # psi value reference: ALT/BRE2004 + # Editor: Marquardt + +Am+3 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CO3-2 Cl- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- K+ 0.012 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- Na+ 0.002 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 SiO2(OH)2-2 K+ -0.009 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +CO3-2 SiO2(OH)2-2 Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Ca2(Am(OH)4)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Am(OH)6)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca+2 Cl- HSO4- -0.0054670768459424 0 -40.770364736304 0.24044838306573 -0.00017294791989897 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 175.9718762403; c = -40.770364736304; d = 0.24044838306573; e = -0.00017294791989897; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 Cl- OH- -0.037840579052168 98.197927897047 0 0.0015196827300499 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 98.197927897047; b = -0.82029144903482; c = 0; d = 0.0015196827300499; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 Cl- SO4-2 -0.017920500330748 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.017920500330748; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 H+ Cl- -0.011909725759463 19.81649946479 0.01716608551326 0.00010808358001082 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 19.81649946479; b = -0.20840514246196; c = 0.01716608551326; d = 0.00010808358001082; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 H+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 Mg+2 SiO2(OH)2-2 0.024 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Ca+2 SO4-2 HSO4- -0.19432695558257 -1756.3687257201 -7.2842510000601 0.0070015551265861 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1756.3687257201; b = 45.111773528174; c = -7.2842510000601; d = 0.0070015551265861; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cl- Al(OH)4- H+ 0.013 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- Al(OH)4- Na+ -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- CO3-2 K+ 0.004 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- CO3-2 Na+ 0.0085 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- HCO3- Mg+2 -0.096 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- HCO3- Na+ -0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- SiO(OH)3- H+ 0.013 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- SiO2(OH)2-2 Ca+2 -0.018 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- SiO2(OH)2-2 Mg+2 -0.004 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- SiO2(OH)2-2 Na+ 0.0014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cm(CO3)2- Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)3-3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)4-5 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Ca+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Mg+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Ca+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Mg+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)2- Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)2- Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # psi value reference: ALT/BRE2004 + # Editor: Marquardt + +Cm+3 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Ca+2 Cl- -0.01171 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Ca+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 1 + # psi value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ Cl- SO4-2 0.01039 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ K+ Cl- 0.0002 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ K+ SO4-2 0.00306 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Mg+2 Cl- -0.01033 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Mg+2 SO4-2 -0.03584 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Na+ Cl- -0.00485 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Na+ SO4-2 -0.00012 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +H+ K+ SiO(OH)3- -0.0265 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +H+ Mg+2 SiO(OH)3- -0.178 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +H+ Na+ SiO(OH)3- -0.0129 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +HCO3- CO3-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- CO3-2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- Cl- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- Cl- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- SO4-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- SO4-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- SiO2(OH)2-2 Mg+2 -0.161 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +HCO3- SiO2(OH)2-2 Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ Ca+2 Cl- -0.04318845586513 -27.076725039389 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -27.076725039389; b = 0.047627324914306; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Ca+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- H2PO4- -0.01199 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Cl- HPO4-2 -0.00736 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Cl- OH- -0.0032270178141549 -1.7041006193998 0 2.0219382524505E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1.7041006193998; b = -0.0035398452300198; c = 0; d = 2.0219382524505E-5; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Cl- PO4-3 -0.01632 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Cl- SO4-2 -6.4651484166234E-10 -206.37961777617 0 -0.0019995439509291 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -206.37961777617; b = 1.2883646581274; c = 0; d = -0.0019995439509291; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ Al(OH)4- -0.0265 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ H+ Cl- -0.013194296392262 43.641634505983 0.11186779758254 2.1245520115461E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 43.641634505983; b = -0.80328100366829; c = 0.11186779758254; d = 2.1245520115461E-5; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ H+ HSO4- -0.021169075379349 0 8.9118197895243 -0.052680816405075 3.8989631006074E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -38.556260568886; c = 8.9118197895243; d = -0.052680816405075; e = 3.8989631006074E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ H+ SO4-2 -0.0058488136949966 -40.466204101269 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -40.466204101269; b = 0.1298754999098; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ SiO2(OH)2-2 0.197 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ HPO4-2 H2PO4- 0.0632 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Mg+2 Cl- -0.021999734986016 332.1117055746 0 0.0053773109904384 -3.7316131192495E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 332.1117055746; b = -2.4074372638162; c = 0; d = 0.0053773109904384; e = -3.7316131192495E-6; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Mg+2 SO4-2 -0.048011889034437 5156.2969511095 35.790366227674 -0.079512841289314 2.7966251728907E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 5156.2969511095; b = -200.04065187323; c = 35.790366227674; d = -0.079512841289314; e = 2.7966251728907E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Mg+2 SiO2(OH)2-2 -0.084 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ PO4-3 HPO4-2 -0.02975 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ SO4-2 H2PO4- -0.0365 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ SO4-2 HPO4-2 0.011 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ SO4-2 OH- -0.0097309897555057 -42.09030770341 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -42.09030770341; b = 0.13144059402249; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg(OH)+ Cl- Mg+2 0.0228383122955 0 0 -0.02038 3.37678E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 3.0974; c = 0; d = -0.02038; e = 3.37678E-5; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Mg+2 Ca+2 Cl- -0.011778176199068 -1.2470933044681 3.8980831378916 -0.025664432256901 2.0755538998136E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1.2470933044681; b = -16.410481508209; c = 3.8980831378916; d = -0.025664432256901; e = 2.0755538998136E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 Ca+2 SO4-2 -0.011999857492789 -2574.0685192579 -8.0094078826147 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -2574.0685192579; b = 54.255844305731; c = -8.0094078826147; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 Cl- SO4-2 -0.0039999506773858 -669.97194202899 0 -0.016474198701064 1.4847701425221E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -669.97194202899; b = 5.835016300439; c = 0; d = -0.016474198701064; e = 1.4847701425221E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ Al(OH)4- -0.0178 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Mg+2 H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 H+ Cl- -0.0098523139895225 -1357.291354862 -11.309231470323 0.029270572012749 -1.1173505755006E-5 -33.683663900415 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1357.291354862; b = 61.244574321968; c = -11.309231470323; d = 0.029270572012749; e = -1.1173505755006E-5; f = -33.683663900415 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 1 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 H+ HSO4- -0.01779978591617 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.01779978591617; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 Mg3(OH)4+2 Cl- 0.0669611284025 0 0 -0.01616 2.4169E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 2.7366; c = 0; d = -0.01616; e = 2.4169E-5; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Na+ Ca+2 Cl- -0.0010946055908976 -6187.9848457514 -57.161708609056 0.1738529135847 -8.7225483432558E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -6187.9848457514; b = 302.35739705815; c = -57.161708609056; d = 0.1738529135847; e = -8.7225483432558E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Ca+2 OH- 0.25517013134584 0 -1196.0108422476 7.5376900425161 -0.0058434783691142 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 5086.7271220654; c = -1196.0108422476; d = 7.5376900425161; e = -0.0058434783691142; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Ca+2 SO4-2 -0.024987752573268 541.22316435143 5.6455312394011 -0.018943553671297 1.022002329665E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 541.22316435143; b = -29.266691709664; c = 5.6455312394011; d = -0.018943553671297; e = 1.022002329665E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Ca+2 SiO2(OH)2-2 -0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ Cl- H2PO4- -0.01208 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ Cl- HPO4-2 -0.00883 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ Cl- OH- -0.0042736390951091 0 0.82841289169523 -0.0047316287918696 3.3739475013531E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -3.6134228263876; c = 0.82841289169523; d = -0.0047316287918696; e = 3.3739475013531E-6; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Cl- PO4-3 -0.00243 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ Cl- SO4-2 0.0013999831181882 -128.33005652775 0 -0.0014406956726201 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -128.33005652775; b = 0.86136451656744; c = 0; d = -0.0014406956726201; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ H+ Al(OH)4- -0.0129 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ H+ Cl- -0.0025110229452219 3.5930460352396 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 3.5930460352396; b = -0.014562158397979; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ H+ HSO4- -0.014632734018883 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.014632734018883; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ H+ SO4-2 0.013076549062069 2.4789883143905 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 2.4789883143905; b = 0.0047619815142221; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ HPO4-2 H2PO4- 0.03781 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ HSO4- SO4-2 0.0052319950057418 19.897194395333 0 0.00014045314330387 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 19.897194395333; b = -0.10337962667629; c = 0; d = 0.00014045314330387; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ CO3-2 0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ K+ Cl- -0.0017999783489825 0 0 2.0466063852306E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.0079019352865476; c = 0; d = 2.0466063852306E-5; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ H2PO4- -0.01143 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ K+ HCO3- -0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ K+ HPO4-2 0.00099 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ K+ OH- -0.003708819758295 -184.02481604426 0 -0.0016045025401407 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -184.02481604426; b = 1.0918958699862; c = 0; d = -0.0016045025401407; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ SO4-2 -0.0099998797274884 0 0 0.00035397644260028 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.11553795608876; c = 0; d = 0.00035397644260028; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ SiO2(OH)2-2 -0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ Mg(OH)+ Cl- 0.0781766 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.0781766; c = 0; d = 0; e = 0; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Na+ Mg3(OH)4+2 Cl- 0.06614941831 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.06614941831; c = 0; d = 0; e = 0; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Na+ Mg+2 Cl- -0.011999856476722 0 0.61887315665404 -0.0036785430669313 2.6436682037405E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -2.676336620362; c = 0.61887315665404; d = -0.0036785430669313; e = 2.6436682037405E-6; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Mg+2 SO4-2 -0.014999819688294 -73.684333778339 0 -0.00078038961404775 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -73.684333778339; b = 0.46481181021108; c = 0; d = -0.00078038961404775; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Mg+2 SiO2(OH)2-2 -0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ PO4-3 HPO4-2 0.00207 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ SO4-2 H2PO4- -0.01414 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ SO4-2 HPO4-2 -0.01911 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ SO4-2 OH- -0.011499420768239 -2.5544677443021 0 0.00014773561200313 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -2.5544677443021; b = -0.046979066690721; c = 0; d = 0.00014773561200313; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ SO4-2 PO4-3 -0.28058 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Nd(OH)2+ Ca+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm(OH)2<+> data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Mg+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Na+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Ca+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Mg+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # psi value reference: ALT/BRE2004 + # Editor: Marquardt + +Nd+3 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+> and Ca<2+>. Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> interaction with Ca<2+>. Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NpO2(CO3)2-3 Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 CO3-2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 5 + # data description: Analogy to K<+> + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2+ K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +OH- CO3-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- CO3-2 K+ -0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- CO3-2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- CO3-2 Na+ -0.017 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SO4-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SO4-2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SiO2(OH)2-2 K+ -0.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +OH- SiO2(OH)2-2 Na+ -0.009 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 Al(OH)4- K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 Al(OH)4- Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 Al(OH)4- Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 CO3-2 K+ -0.009 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 CO3-2 Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 HCO3- Mg+2 -0.161 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 HCO3- Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 SiO(OH)3- K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 SiO(OH)3- Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 SiO(OH)3- Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SeO3-2 Cl- K+ 0.00254 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00254; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 Cl- Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 Na+ K+ 0.00085 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00085; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 SO4-2 K+ -0.10277 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.10277; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 SO4-2 Na+ -0.01978 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01978; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO4-2 Cl- Ca+2 0.152 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.152; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Cl- K+ 0 0 0 9.54329E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 9.54329E-5; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Cl- Mg+2 0.00939 0 0 -0.000204945 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00939; b = 0; c = 0; d = -0.000204945; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Cl- Na+ 0 0 0 5.72674E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 5.72674E-5; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ Mg+2 -0.04568 0 0 0.000521087 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.04568; b = 0; c = 0; d = 0.000521087; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ Ca+2 -0.0489 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.0489; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ K+ 0.01949 0 0 -0.000326817 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.01949; b = 0; c = 0; d = -0.000326817; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ Mg+2 -0.01557 0 0 -3.67813E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01557; b = 0; c = 0; d = -3.67813E-5; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 SO4-2 K+ 0.00728 0 0 0.0021818 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00728; b = 0; c = 0; d = 0.0021818; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 SO4-2 Mg+2 0.0605 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.0605; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 SO4-2 Na+ 0.02598 0 0 0.000275496 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.02598; b = 0; c = 0; d = 0.000275496; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- SiO2(OH)2-2 K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- SiO2(OH)2-2 Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- SiO2(OH)2-2 Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Sr+2 Ca+2 Cl- -0.081237 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 K+ Cl- -0.02144 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 Mg+2 Cl- -0.0031398 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 Na+ Cl- -0.014575 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # data description: The coefficient psi(Na-Sr-SO4) is set to zero. + # psi value reference: SCH2016 + # Editor: Scharge + +TcO4- Cl- Ca+2 -0.033 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Cl- K+ -0.011 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Cl- Mg+2 -0.0115 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Cl- Na+ -0.0085 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ Mg+2 -0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +Th(CO3)5-6 Cl- Na+ 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 H+ Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 Na+ Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: MAR/GAO2014 + # Editor: Marquardt + +UO2+2 Mg+2 Cl- -0.072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Na+ Cl- -0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: YAL/CEV2019 + # Editor: Richter + + + +############### all zeta values ############################################# +-ZETA +O2 Ca+2 Cl- -0.01997 -28.51 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01997; b = -28.51; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 H+ HSO4- -0.003021 -4656 -15.33 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 310.2 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.003021; b = -4656; c = -15.33; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ CO3-2 -0.1535 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ Cl- -0.02287 957.6 3.131 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.02287; b = 957.6; c = 3.131; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ HPO4-2 -0.1501 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ SO4-2 -0.1575 0 -2.94 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.1575; b = 0; c = -2.94; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Mg+2 Cl- -0.01016 -1198 -4.114 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01016; b = -1198; c = -4.114; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Mg+2 SO4-2 -0.06875 -6975 -25.51 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.06875; b = -6975; c = -25.51; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ CO3-2 -0.06305 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ Cl- -0.01032 -569.9 -1.993 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01032; b = -569.9; c = -1.993; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ PO4-3 -0.08188 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ SO4-2 0.01468 -8177 -29.17 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.01468; b = -8177; c = -29.17; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + + + +############### all eta values ############################################# +-ETA +O2 Cl- SO4-2 -0.2072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ Mg+2 -0.01709 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +############################################################# +# Template for solid ideal and non-ideal solutions, to be used for scripts with PHREEQC +############################################################# +# SOLID_SOLUTIONS 12 +# CNASH_ss # ideal +# -comp (CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel) 0 0 +# -comp (CaO)1(SiO2)1.5:2.5H2O_ss5(gel) 0 0 +# -comp (CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel) 0 0 +# -comp CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel) 0 0 +# -comp (CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel) 0 0 +# -comp (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel) 0 0 +# -comp (CaO)1.5(SiO2)1:2.5H2O_ss5(gel) 0 0 +# -comp (CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel) 0 0 +# CSH-1-extended_ss # ideal +# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) 0 0 +# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) 0 0 +# -comp SiO2:1H2O_ss1(gel) 0 0 +# -comp (Ca(OH)2)0.8333SiO2:1H2O_ss1(gel) 0 0 +# CSH-2-extended_ss # ideal +# -comp (Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel) 0 0 +# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) 0 0 +# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) 0 0 +# -comp (Ca(OH)2)0.8333SiO2:1H2O_ss2(gel) 0 0 +# CSH-II_ss # ideal +# -comp SiO2(CaO)1.666667:2.1H2O_ss(gel) 0 0 +# -comp SiO2(CaO)0.833333:1.333333H2O_ss(gel) 0 0 +# CSH-quat_KSH_NaSH_ss # ideal +# -comp (CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel) 0 0 +# -comp (CaO)0.6667(SiO2):1.5H2O_ss3(gel) 0 0 +# -comp (CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel) 0 0 +# -comp (CaO)1.3333(SiO2):2.1667H2O_ss3(gel) 0 0 +# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) 0 0 +# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) 0 0 +# CSH3T_ss # ideal +# -comp (CaO)1.5(SiO2)1:2.5H2O_ss4(gel) 0 0 +# -comp (CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel) 0 0 +# -comp (CaO)1(SiO2)1.5:2.5H2O_ss4(gel) 0 0 +# Ettringite-30-32H2O_ss # ideal +# -comp Ca6Al2(SO4)3(OH)12:24H2O_ss(cr) 0 0 +# -comp Ca6Al2(SO4)3(OH)12:26H2O_ss(cr) 0 0 +# M-S-H_ss # ideal +# -comp Mg1.5SiO3.5:2.5H2O(cr) 0 0 +# -comp Mg1.5Si2O5.5:2.5H2O(cr) 0 0 +# MgAl-OH-LDH_ss # ideal +# -comp Mg4Al2(OH)14:3H2O_ss(cr) 0 0 +# -comp Mg8Al2(OH)22:3H2O_ss(cr) 0 0 +# -comp Mg6Al2(OH)18:3H2O_ss(cr) 0 0 +# SO4-CO3-AFt_ss # non-ideal +# -comp1 Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr) 0 0 +# -comp2 Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr) 0 0 +# -Gugg_nondim 1.67 0.946 +# SO4-OH-AFm_ss # non-ideal +# -comp1 Ca4Al2(SO4)(OH)12:6H2O_ss(cr) 0 0 +# -comp2 Ca4Al2(OH)14:6H2O_ss(cr) 0 0 +# -Gugg_nondim 0.188 2.49 +# Straetlingite-7-8H2O_ss # ideal +# -comp Ca2Al2SiO7:8H2O_ss(cr) 0 0 +# -comp Ca2Al2SiO7:7H2O_ss(cr) 0 0 +############### References ############################################# +# NotApplicable +# Type: Journal +# Language: English + +# DYR/IVA1969 +# Type: Journal +# Language: English +# Title: Solubility curves of calcium , strontium, and lead sulfates +# Author: Dyrssen, D., Ivanova, E. K., Oren, K. +# Pubname: Moscow University Bulletin +# Year: 1969 +# Volume: 24 +# Page: 32-35 + +# OET/RAN1976 +# Type: Book +# Language: English +# Title: The Chemical Thermodynamics of Actinide Elements and Compounds Part 1. The Actinide Elements +# Author: Ackermann, R. J., Oetting, F. L., Rand, M. H. +# Year: 1976 +# Publisher: IAEA, International Atomic Energy Agency +# Location: Vienna + +# FUG/OET1976 +# Type: Book +# Language: English +# Title: The Chemical Thermodynamics of Actinide Elements and Compounds Part 2: The Actinide Aqueous Ions +# Author: Fuger, J., Oetting, F. L. +# Year: 1976 +# Publisher: IAEA, International Atomic Energy Agency +# ISBN_ISSN: 978-9201491763 +# Location: Vienna + +# WAG/EVA1982 +# Type: Book +# Language: English +# Title: The NBS tables of chemical thermodynamic properties: Selected values for inorganic and C1 and C2 organic substances in SI units +# Author: Bailey, S. M., Churney, K. L., Evans, W. H., Halow, I., Nuttall, R. L., Parker, V. B., Schumm, R. H., Wagman, D. D. +# Year: 1982 +# Volume: 11. Suppl. 2 +# Page: 1-392 +# Publisher: American Chemical Society +# ISBN_ISSN: ISBN-10: 0883184176 / ISBN-13: 9780883184172 + +# KON/FAN1997 +# Type: Journal +# Language: English +# Title: Thermodynamics of Trivalent Actinides in Concentrated Electrolyte Solutions: Modelling of the Chloride Complexation of Cm(III) +# Author: Fanghaenel, T., Kim, J. I., Koennecke, T. +# Pubname: Radiochimica Acta +# Year: 1997 +# Volume: 76 +# Page: 131-135 + +# NEC1997 +# Type: Report +# Language: German +# Title: Kenntnisstand zur aquatischen Chemie und Thermodynamik von pentavalenten Actiniden +# Author: Neck, V. +# Year: 1997 + +# PAU/KHR1968 +# Type: Journal +# Language: English +# Title: Thermodynamic functions of caesium sulphate at low temperatures +# Author: Khriplovich, L. M., Korotkikh, A. M., Paukov, I. E. +# Pubname: Russian Journal of Physical Chemistry +# Year: 1968 +# Volume: 42(5) +# Page: 661-662 + +# OLI/NOL2005 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics of Selenium, Volume 7 +# Author: Nolaeng, B., Oehman, L.-O., Olin, A., Osadchii, E. G., Rosen, E. +# Editors: Mompean, F. J.; Perrone, J.; Illemassene, M. +# Year: 2005 +# Volume: 7 +# Page: 894 +# Publisher: Elsevier Science +# ISBN_ISSN: ISBN-13: 978-0-444-51403-5, ISBN-10: 0-444-51403-1 + +# FUG/SPI1972 +# Type: Journal +# Language: English +# Title: A New Determination of the Heat of Solution of Americium Metal and the Heat of Formation of Various Americium Ions and Compounds +# Author: Fuger, J., Muller, W., Spirlet, J. C. +# Pubname: Inorganic Nuclear Chemistry Letters +# Year: 1972 +# Volume: 8 +# Page: 709-723 +# Publisher: Pergamon Press. + +# RAN/FUG2008 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 11, Chemical Thermodynamics of Thorium +# Author: Fuger, J., Grenthe, I., Neck, V., Rai, D., Rand, M. H. +# Year: 2008 +# Volume: 11 +# Page: 942 +# Publisher: OECD Nuclear Energy Agency +# ISBN_ISSN: ISBN-10: 926405667XISBN-13: 978-9264056671 +# Puburl: https://www.oecd-nea.org/science/pubs/2007/6254-DB-chemical-thermodyn-11.pdf +# Location: Paris + +# COX/WAG1989 +# Type: Book +# Language: English +# Title: CODATA Key Values for Thermodynamics +# Author: Cox, J. D., Medvedev, V. A., Wagman, D. D. +# Year: 1989 +# Page: 1 - 271 +# Publisher: Hemisphere Publ. Corp. +# ISBN_ISSN: 0891167587 9780891167587 +# Location: New York + +# MAT/GLA2015 +# Type: Journal +# Language: English +# Title: Thermal stability of thaumasite +# Author: Glasser, F. P., Matschei, T. +# Pubname: Materials and Structures +# Year: 2015 +# Volume: 48 +# Page: 2277–2289 +# Doi: 10.1617/s11527-014-0309-4 +# Puburl: http://link.springer.com/article/10.1617/s11527-014-0309-4 + +# RAR/RAN1999 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 3 Chemical Thermodynamics of Technetium +# Author: Anderegg, G., Rand, M. H., Rard, J. A., Wanner, H. +# Year: 1999 +# Volume: 3 +# Page: 568 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: ISBN-10: 0444503781ISBN-13: 978-0444503787 +# Puburl: http://www.oecd-nea.org/dbtdb/pubs/vol3-technetium.pdf +# Edition: 1 +# Location: North-Holland, Amsterdam + +# GOR/FEI2008 +# Type: Journal +# Language: English +# Title: Solubility measurements of the uranyl oxide hydrate phases metaschoepite, compreignacite, Na-compreignacite, becquerelite, and clarkeite +# Author: Burns, P. C., Converse, J., Fein, J. B., Gorman-Lewis, D., Szymanowski, J. E. S. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2008 +# Volume: 40 +# Page: 980-990 +# Doi: 10.1016/j.jct.2008.02.006 +# Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 + +# YOU/BAT1981 +# Type: Book +# Language: English +# Title: IUPAC Solubility Data Series: Hydrogen and Deuterium +# Author: Battino, R, Clever, H. L., Wiesenburg, D A, Young, C. L. +# Editors: Young, C. L. +# Year: 1981 +# Volume: 5/6 +# Page: 646 +# Publisher: Pergamon Press +# ISBN_ISSN: 80239277 +# Puburl: http://srdata.nist.gov/solubility/IUPAC/SDS-5-6/SDS-5-6.pdf +# Location: Oxford + +# SCH/MUN2013 +# Type: Journal +# Language: English +# Title: Addition to "Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl–, and SO42–: Cs+" +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical and Engineering Data +# Year: 2013 +# Volume: 58 +# Page: 187-188 +# Doi: 10.1021/je301289a + +# PIT/MAY1973 +# Type: Journal +# Language: English +# Title: Thermodynamics of electrolytes: II: Activity and osmotic coefficients for strong electrolytes with one or both ions univalent +# Author: Mayorga, G., Pitzer, K. S. +# Pubname: Journal of Physical Chemistry +# Year: 1973 +# Volume: 77 +# Page: 2300-2308 +# Citedinid: PIT1991 +# Doi: 10.1021/j100638a009 +# Puburl: http://pubs.acs.org/doi/pdf/10.1021/j100638a009 + +# KUB/HEL2006 +# Type: Journal +# Language: English +# Title: Thermodynamics of uranyl minerals: Enthalpy of formation of uranyl oxide hydrates +# Author: Burns, P. C., Helean, K., Kubatko, K. A., Navrotsky, A. +# Pubname: American Mineralogist +# Year: 2006 +# Volume: 91 +# Page: 658-666 +# Doi: 10.2138/am.2006.1856 +# Puburl: http://ammin.geoscienceworld.org/cgi/content/abstract/91/4/658 + +# PAS/CZE1997 +# Type: Journal +# Language: English +# Title: Solid-liquid phase equilibria of Pu(VI) and U(VI) in aqueous carbonate systems. Determination of stability constants +# Author: Czerwinski, K. R., Fanghaenel, T., Kim, J. I., Pashalidis, I. +# Pubname: Radiochimica Acta +# Year: 1997 +# Volume: 76 +# Page: 55-62 +# Publisher: Oldenbourg Wissenschaftsverlag +# Location: Munich + +# LEM/FUG2001 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 4. Chemical Thermodynamics of Neptunium and Plutonium +# Author: Fuger, J., Lemire, R. J., Nitsche, H., Potter, P., Rand, M. H., Rydberg, J., Spahiu, K., Sullivan, J. C., Ullman, W. J., Vitorge, P., Wanner, H. +# Year: 2001 +# Volume: 4 +# Page: 872 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: 978-0444503794 +# Location: North-Holland, Amsterdam + +# MUT1965 +# Type: Journal +# Language: English +# Title: Thermochemical stability of ningyoite +# Author: Muto, T. +# Pubname: Mineralogical Magazine +# Year: 1965 +# Volume: 4 +# Page: 245-274 + +# MUT/HIR1968 +# Type: Report +# Language: English +# Title: Some aspects of fixation of uranium from natural waters +# Author: Hirono, S., Kurata, H., Muto, T. +# Year: 1968 +# Page: 30p. +# Publisher: Japan Atomic Energy Research Institute + +# NEC/ALT2003a +# Type: Contribution to Proceeding +# Language: English +# Title: Solubility of U(VI) in NaCl and MgCl2 solution +# Author: Altmaier, M., Fanghaenel, T., Metz, V., Mueller, R., Neck, V., Schlieker, M. +# Year: 2003 +# Page: 47 +# Location: Gyeongju, Korea + +# SHV/MAZ2011 +# Type: Journal +# Language: English +# Title: Thermodynamic characterization of boltwoodite and uranophane: Enthalpy of formation and aqueous solubility +# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Mazeina, L., Navrotsky, A., Shvareva, T. Y., Szymanowski, J. E. S. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2011 +# Volume: 18 +# Page: 5269-5282 +# Doi: 10.1016/j.gca.2011.06.041 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703711003796 + +# GUI/FAN2003 +# Type: Book +# Language: English +# Title: UPDATE ON THE CHEMICAL THERMODYNAMICS OF URANIUM. NEPTUNIUM. PLUTONIUM. AMERICIUM AND TECHNETIUM +# Author: Ben-Said, K., Domenech-Orti, C., Fanghaenel, T., Fuger, J., Grenthe, I., Guillaumont, R., Illemassene, M., Mompean, F. J., Neck, V., Palmer, D. A., Rand, M. H. +# Year: 2003 +# Publisher: NUCLEAR ENERGY AGENCY ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT +# ISBN_ISSN: 978-0444514011 +# Puburl: http://www.oecd-nea.org/dbtdb/pubs/vol5-update-combo.pdf +# Location: Issy-les-Moulineaux (France) + +# SIL/BID1995 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 2. Chemical Thermodynamics of Americium +# Author: Bidoglio, G., Puigdomenech, I., Rand, M. H., Robouch, P. B., Silva, R. J., Wanner, H. +# Year: 1995 +# Page: 374 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: ISBN-10: 044482281XISBN-13: 978-0444822819 +# Location: North-Holland. Amsterdam + +# NOV/MAH1997 +# Type: Journal +# Language: English +# Title: Measurement and Thermodynamic Modeling of Np(V) Solubility in Aqueous K2CO3 Solutions to High Concentrations +# Author: AlMahamid, I., Becraft, K. A., Carpenter, S. A., Hakem, N., Novak, C. F., Prussin, T. +# Pubname: Journal of Solution Chemistry +# Year: 1997 +# Volume: 26(7) +# Page: 681-697 +# Publisher: Springer +# Doi: 10.1007/BF02767621 +# Puburl: http://www.springerlink.com/content/t272827484215j11/ + +# VOI/SUK2011 +# Type: Report +# Language: English +# Title: Thermodynamic standard functions for pure water +# Author: Sukhanov, D., Voigt, W. +# Year: 2011 + +# SCH2017 +# Type: THEREDA-Report +# Language: English +# Title: Thermodynamic database for phosphate, THEREDA Technical Paper Edition: 1.0 +# Author: Scharge, T. +# Year: 2017 + +# SCH/MUN2015 +# Type: Journal +# Language: English +# Title: Thermodynamic modeling of high salinary phosphate solutions. II. Ternary and higher systems +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2015 +# Volume: 80 +# Page: 172-183 +# Doi: 10.1016/j.jct.2013.12.017 + +# WIE2006 +# Type: Journal +# Language: English +# Title: Atomic weights of the elements 2005 (IUPAC Technical Report) +# Author: Wieser, M. E. +# Pubname: Pure and Applied Chemistry +# Year: 2006 +# Volume: 78(11) +# Page: 2051-2066 +# Publisher: IUPAC +# Doi: 10.1351/pac200678112051 +# Puburl: http://iupac.org/publications/pac/78/11/2051/ + +# ALT/BRE2004 +# Type: Report +# Language: German +# Title: Sichtung. Zusammenstellung und Bewertung von Daten zur geochemischen Modellierung +# Author: Altmaier, M., Bosbach, D., Brendler, V., Kienzler, B., Marquardt, C., Neck, V., Richter, A. +# Year: 2004 +# Publisher: Institut für Nukleare Entsorgung + +# RAI/HES1999 +# Type: Journal +# Language: English +# Title: A Thermodynamic Model for the Solubility of NpO2(am) in the Aqueous K+-HCO3--CO32--OH--H2O System; +# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Yui, M. +# Pubname: Radiochimica Acta +# Year: 1999 +# Volume: 84 +# Page: 159-169 +# Publisher: Oldenbourg Wissenschaftsverlag +# Doi: 10.1524/ract.1999.84.3.159 +# Puburl: https://doi.org/10.1524/ract.1999.84.3.159 +# Location: Munich + +# WAL/WAL2006 +# Type: Contribution to Proceeding +# Language: English +# Title: Speciation and solubility modeling of actinides in the waste isolation pilot plant +# Author: Brush, L.H., Wall, D.E., Wall, N.A. +# Year: 2006 +# Volume: 933 +# Page: 313 +# Publisher: American Chemical Society +# ISBN_ISSN: 0097-6156 +# Chapter: 20 + +# ROY/VOG1992 +# Type: Journal +# Language: English +# Title: Activity coefficients in electrolyte mixtures: HCl + ThCl4 + H2O for 5-55°C +# Author: Davis, W. B., Felmy, A. R., Good, C. E., Johnson, D. A., Pitzer, K. S., Roy, L. N., Roy, R. N., Vogel, K. M. +# Pubname: Journal of Physical Chemistry +# Year: 1992 +# Volume: 96 +# Page: 11065 +# Doi: 10.1021/j100205a081 +# Puburl: http://pubs.acs.org/doi/abs/10.1021/j100205a081 + +# NEC/FAN1998 +# Type: Report +# Language: German +# Title: Aquatische Chemie und thermodynamische Modellierung von trivalenten Actiniden +# Author: Fanghaenel, T., Kim, J. I., Neck, V. +# Year: 1998 +# Publisher: Forschungszentrum Karlsruhe +# Location: Karlsruhe + +# HUM/BER2002 +# Type: Book +# Language: English +# Title: Nagra/PSI Chemical Thermodynamic Data Base 01/01 +# Author: Berner, U., Curti, E., Hummel, W., Pearson, F. J., Thoenen, T. +# Year: 2002 +# Publisher: Universal Publishers +# Location: Florida, USA + +# NEC/KOE1998 +# Type: Journal +# Language: English +# Title: Pitzer Parameters for the Pertechnetate Ion in the System Na+/K+/Mg2+/Ca2+/Cl-/SO2-/TcO-4/H2O at 25°C +# Author: Fanghaenel, T., Kim, J. I., Koennecke, T., Neck, V. +# Pubname: Journal of Solution Chemistry +# Year: 1998 +# Volume: 27 +# Page: 107-120 + +# SCH2016 +# Type: THEREDA-Report +# Language: English +# Title: Thermodynamic model for the systems Sr – Na, K, Mg, Ca – Cl, SO4 –H2O at 298.15 K +# Author: Scharge, T. +# Year: 2016 + +# WAT/STA1967 +# Type: Journal +# Language: English +# Title: Thermodynamic investigation of diorder in the hydrates of disodium hydrogen phosphate +# Author: Staveley, L. A. K., Waterfield, C. G. +# Pubname: Transactions of the Faraday Society +# Year: 1967 +# Volume: 63 +# Page: 2349-2356 +# Doi: 10.1039/TF9676302349 + +# SCH/MUN2012 +# Type: Journal +# Language: English +# Title: Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl–, and SO42–: Cs+ +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical and Engineering Data +# Year: 2012 +# Volume: 57 +# Page: 1637-1647 +# Doi: 10.1021/je200970v + +# STE/HOO1944 +# Type: Journal +# Language: English +# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature +# Author: Hooley, J. G., Stephenson, C. C. +# Pubname: Journal of the American Chemical Society +# Year: 1944 +# Volume: 66 +# Page: 1397-1401 +# Doi: 10.1021/ja01236a054 +# Puburl: https://pubs.acs.org/doi/abs/10.1021/ja01236a054 + +# DEV/VAN2012a +# Type: Report +# Language: English +# Title: IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 2. Ca +# Author: DeVisscher, A., Vanderdeelen, J. +# Pubname: Journal of Physical and Chemical Reference Data +# Year: 2012 +# Volume: 41(2) +# Page: 1-137 +# Publisher: IUPAC +# Doi: 10.1063/1.4704138 + +# HAG/MOO2012 +# Type: Report +# Language: German +# Title: Rückhaltung und thermodynamische Modellierung von Iod und Selen in hochsalinaren Lösungen +# Author: Erich, A., Hagemann, S., Herbert, H.-J., Moog, H. C. +# Year: 2012 +# Page: 176 +# Publisher: Gesellschaft für Anlagen- und Reaktorsicherheit (GRS) mbH +# ISBN_ISSN: 978-3-939355-20-5 + +# BOK2020 +# Type: THEREDA-Report +# Language: English +# Title: Thermodynamic model for the systems Se(+VI,+IV) – Na, K, Mg, Ca – Cl, SO4, CO3 – H2O at T = 0–100 °C +# Author: Bok, F. +# Year: 2020 +# Page: 50 + +# FAN/KOE1999 +# Type: Journal +# Language: English +# Title: Thermodynamics of Cm(III) in concentrated salt solutions: Carbonate complexation in NaCl solution at 25 degrees C +# Author: Fanghaenel, T., Kim, J. I., Koennecke, T., Neck, V., Paviet-Hartmann, P., Weger, H. +# Pubname: Journal of Solution Chemistry +# Year: 1999 +# Volume: 28(4) +# Page: 447-462 +# Publisher: Springer +# Doi: 10.1023/A:1022664013648 +# Puburl: http://www.springerlink.com/content/l53x021103777494/ + +# JAC2009 +# Type: Report +# Language: English +# Title: Benchmarking of the cement model and detrimental chemical reactions including temperature dependent parameters +# Author: Jacques, D. +# Year: 2009 +# Page: 121 +# Publisher: ONDRAF/NIRAS +# Puburl: NIROND-TR 2008-30E +# Location: Brussels (B) + +# RAB/ALT2008 +# Type: Journal +# Language: English +# Title: A TRLFS study of Cm(III) hydroxide complexes in alkaline CaCl2 solutions +# Author: Altmaier, M., Fanghaenel, T., Neck, V., Rabung, T. +# Pubname: Radiochimica Acta +# Year: 2008 +# Volume: 96 +# Page: 551-559 +# Publisher: Oldenbourg Wissenschaftsverlag +# Doi: 10.1524/ract.2008.1536 +# Puburl: http://www.degruyter.com/view/j/ract.2008.96.issue-9-11/ract.2008.1536/ract.2008.1536.xml +# Location: Munich + +# TAY/GAR1963 +# Type: Report +# Language: English +# Title: Thermodynamic properties of cesium chloride and cesium iodide from 0 to 300 K +# Author: Gardner, T. E., Smith, D. F., Taylor Jr., A. R. +# Year: 1963 +# Doi: 10.2172/4719514 +# Puburl: https://www.osti.gov/biblio/4719514 +# Location: Washington, DC + +# BEN/PAL2001 +# Type: Journal +# Language: English +# Title: Aqueous high-temperature solubility studies. II. The solubility of boehmite at 0.03 m ionic strength as a function of temperature and pH as determined by in situ measurements +# Author: Benezeth, P., Palmer, D. A., Wesolowski, D. J. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2001 +# Volume: 65 +# Page: 2097-2111 +# Doi: 10.1016/S0016-7037(01)00585-3 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703701005853 + +# GLU/MED1981a +# Type: Book +# Language: Russian +# Title: Termičeskie konstanty veščestv. Bypusk X. Čast vtoraja. Tablicy prinjatych značenij K, Rb, Cs, Fr +# Author: Glusko, V. N., Medvedev, V. A. +# Year: 1981 +# Publisher: Moskva: Akademija Nauk SSSR + +# GLU/MED1981 +# Type: Book +# Language: Russian +# Title: Termičeskie konstanty veščestv. Bypusk X. Čast pervaja. Tablicy prinjatych značenij Li, Na +# Author: Glusko, V. N., Medvedev, V. A. +# Year: 1981 +# Publisher: Moskva: Akademija Nauk SSSR + +# GUO/SZE2015 +# Type: Journal +# Language: English +# Title: Thermodynamics of formation of coffinite, USiO4 +# Author: Bosbach, D., Burns, P. C., Clavier, N., Curtius, H., Dacheux, N., Ewing, R. C., Guo, X., Labs, S., Mesbah, A., Poinssot, C., Szenknect, S., Ushakov, S. V. +# Pubname: Proceedings of the National Academy of Sciences of the United States +# Year: 2015 +# Volume: 112 +# Page: 6551-6555 +# Doi: 10.1073/pnas.1507441112 +# Puburl: www.pnas.org/cgi/doi/10.1073/pnas.1507441112 + +# FEL/NEC2010 +# Type: Journal +# Language: English +# Title: Solubility of tetravalent actinides in alkaline CaCl2 solutions and formation of Ca4[An(OH)8]4+ complexes: A study of Np(IV) and Pu(IV) under reducing conditions and the systematic trend in the An(IV) series +# Author: Altmaier, M., Fanghaenel, T., Fellhauer, D., Luetzenkirchen, J., Neck, V. +# Pubname: Radiochimica Acta +# Year: 2010 +# Volume: 98 +# Page: 541 +# Doi: 10.1524/ract.2010.1751 +# Puburl: http://www.degruyter.com/view/j/ract.2010.98.issue-9-11/ract.2010.1751/ract.2010.1751.xml + +# MAR/GAO2014 +# Type: Report +# Language: English +# Title: THEREDA - Final Report Part KIT-INE - Database for Radionuclides +# Author: Altmaier, M., Bube, C., Gaona, X., Marquardt, C. +# Year: 2014 +# Page: 111 + +# RAR1996 +# Type: Journal +# Language: English +# Title: Isopiestic determination of the osmotic coefficients of Lu2(SO4)3 (aq) and H2SO4(aq) at the temperature T=298.15 K, and review and revision of the thermodynamic properties of Lu2(SO4)3 (aq) and Lu2(SO4)3 * 8H2O (cr) +# Author: Rard, J. A. +# Pubname: Journal of Chemical Thermodynamics +# Year: 1996 +# Volume: 28 +# Page: 83-110 +# Doi: 10.1006/jcht.1996.0008 + +# BUS/PLU1984 +# Type: Journal +# Language: English +# Title: The solubility of strontianite (SrCO3) in CO2-H2O solutions between 2 and 91°C +# Author: Busenberg, E., Parker, V. B., Plummer, L. N. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 1984 +# Volume: 48 +# Page: 2021-2035 +# Doi: 10.1016/0016-7037(84)90383-1 + +# SCH/MUN2013a +# Type: Journal +# Language: English +# Title: Thermodynamic modelling of high salinary phosphate solutions. I. Binary systems +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2013 +# Volume: 64 +# Page: 249-256 +# Doi: 10.1016/j.jct.2013.05.013 + +# WIL2013 +# Type: Report +# Language: English +# Title: Polythermal thermodynamic data set for cement minerals and their reaction products THEREDA II - Final Report +# Author: Wilhelm, S. +# Year: 2013 +# Page: 117 +# Publisher: THEREDA + +# LOT/PEL2012 +# Type: Journal +# Language: English +# Title: Stability in the system CaO-Al2O3-H2O +# Author: Lothenbach, B., Pelletier-Chaignat, L., Winnefeld, F. +# Pubname: Cement and Concrete Research +# Year: 2012 +# Volume: 42 +# Page: 1621-1634 +# Doi: 10.1016/j.cemconres.2012.09.002 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884612001949 + +# KOE/FAN1997 +# Type: Journal +# Language: English +# Title: Thermodynarnics of Trivalent Actinides in Concentrated Electrolyte Solutions: Modelling the Chloride Complexation of Cm(III) +# Author: Fanghaenel, T., Kim, J. I., Koenecke, Th. +# Pubname: Radiochimica Acta +# Year: 1997 +# Volume: 76 +# Page: 131 - 135 +# Doi: 10.1524/ract.1997.76.3.131 + +# LOT/MAT2008 +# Type: Journal +# Language: English +# Title: Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement +# Author: Glasser, F. P., Lothenbach, B., Matschei, T., Moschner, G. +# Pubname: Cement and Concrete Research +# Year: 2008 +# Volume: 38 +# Page: 1-18 +# Doi: 10.1016/j.cemconres.2007.08.017 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884607001998 + +# MAT/LOT2007 +# Type: Journal +# Language: English +# Title: Thermodynamic properties of Portland cement hydrates in the system CaO-Al2O3-SiO2-CaSO4-CaCO3-H2O +# Author: Glasser, F. P., Lothenbach, B., Matschei, T. +# Pubname: Cement and Concrete Research +# Year: 2007 +# Volume: 37(10) +# Page: 1379-1410 +# Doi: 10.1016/j.cemconres.2007.06.002 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884607001299# + +# ALT/NEC2006 +# Type: Personal communication +# Language: English +# Title: Solubility of uranium(VI) in dilute to concentrated NaCl, MgCl2 and CaCl2 solutions +# Author: Altmaier, M., Fanghaenel, T., Neck, V. +# Year: 2006 + +# GOR/SHV2009 +# Type: Journal +# Language: English +# Title: Thermodynamic Properties of Autunite, Uranyl Hydrogen Phosphate, and Uranyl Orthophosphate from Solubility and Calorimetric Measurements +# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Kubatko, K. A., McNamara, B., Navrotsky, A., Shvareva, T. Y., Szymanowski, J. E. S., Wellman, D. M. +# Year: 2009 +# Volume: 43 +# Page: 7416-7422 +# ISBN_ISSN: 0013-936X +# Doi: 10.1021/es9012933 +# Puburl: ://WOS:000270136500043 + +# MYE/LOT2015 +# Type: Journal +# Language: English +# Title: Thermodynamic modelling of alkali-activated slag cements +# Author: Bernal, S. A., Lothenbach, B., Myers, R. J., Provis, J. L. +# Pubname: Applied Geochemistry +# Year: 2015 +# Volume: 61 +# Page: 233-247 +# Doi: 10.1016/j.apgeochem.2015.06.006 + +# KUL/TIT2007 +# Type: Journal +# Language: English +# Title: Aqueous-solid solution model of strontium uptake in C-S-H phases +# Author: Kulik, D. A., Tits, J., Wieland, E. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2007 +# Volume: 71(15) Supplement +# Page: A530 +# Doi: 10.1016/j.gca.2007.06.019 + +# GOR/MAZ2007 +# Type: Journal +# Language: English +# Title: Thermodynamic properties of soddyite from solubility and calorimetry measurements +# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Mazeina, L., Navrotsky, A., Szymanowski, J. E. S. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2007 +# Volume: 39 +# Page: 568-575 +# Doi: 10.1016/j.jct.2006.09.005 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961406001996 + +# HEM1982 +# Type: Report +# Language: English +# Title: Thermodynamic properties of selected uranium compounds and aqueous species at 298.15 K and 1 bar and at higher temperatures - Preliminary models for the origin of coffinite deposits +# Author: Hemingway, B. S. +# Year: 1982 +# Publisher: U.S. Geological Survey +# Puburl: http://pubs.usgs.gov/of/1982/0619/report.pdf + +# PLY/FAN1998 +# Type: Journal +# Language: English +# Title: Estimation of the Pitzer equation parameters for aqueous complexes. A case study for uranium at 298.15 K and 1 atm +# Author: Fanghaenel, T., Grenthe, I., Plyasunov, A. V. +# Pubname: Acta Chemica Scandinavica +# Year: 1998 +# Volume: 52 +# Page: 250-260 +# Doi: 10.3891/acta.chem.scand.52-0250 +# Puburl: http://actachemscand.dk/pdf/acta_vol_52_p0250-0260.pdf + +# SZE/MES2016 +# Type: Journal +# Language: English +# Title: First experimental determination of the solubility constant of coffinite +# Author: Brau, H.-P., Clavier, N., Cordara, T., Dacheux, N., Ewing, R. C., LeGoff, X., Mesbah, A., Poinssot, C., Szenknect, S. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2016 +# Volume: 181 +# Page: 36-53 +# Publisher: Elsevier +# Doi: 10.1016/j.gca.2016.02.010 + +# RAI/MOO2000 +# Type: Journal +# Language: English +# Title: Thermodynamic model for the solubility of thorium dioxide in the Na+-Cl--OH--H2O system at 23°C and 90°C +# Author: Moore, D. A., Oakes, C. S., Rai, D., Yui, M. +# Pubname: Radiochimica Acta +# Year: 2000 +# Volume: 88 +# Page: 297-306 +# Publisher: Olndebourg Wissenschaftsverlag +# Doi: 10.1524/ract.2000.88.5.297 +# Puburl: http://www.degruyter.com/view/j/ract.2000.88.issue-5_2000/ract.2000.88.5.297/ract.2000.88.5.297.xml +# Location: Munich + +# BAL/GLA2009 +# Type: Journal +# Language: English +# Title: The density of cement phases +# Author: Balonis, M., Glasser, F. P. +# Pubname: Cement and Concrete Research +# Year: 2009 +# Volume: 39 +# Page: 733-739 +# Doi: 10.1016/j.cemconres.2009.06.005 + +# PAN/BET2017 +# Type: Journal +# Language: English +# Title: Solubility Equilibria in the System Mg(OH)2-MgCl2-H2O from 298 to 393 K +# Author: Bette, S., Freyer, D., Pannach, M. +# Pubname: Journal of Chemical and Engineering Data +# Year: 2017 +# Volume: 62 +# Page: 1384-1396 +# Doi: 10.1021/acs.jced.6b00928 + +# BAL/LOT2010 +# Type: Journal +# Language: English +# Title: Impact of chloride on the mineralogy of hydrated Portland cement systems +# Author: Balonis, M., Glasser, F. P., LeSaout, G., Lothenbach, B. +# Pubname: Cement and Concrete Research +# Year: 2010 +# Volume: 40 +# Page: 1009-1022 +# Doi: 10.1016/j.cemconres.2010.03.002 + +# BAQ/MAT2014 +# Type: Journal +# Language: English +# Title: Methods to determine hydration states of minerals and cement hydrates +# Author: Baquerizo, L. G., Matschei, T., Saeidpour, M., Scrivener, K. L., Thorell, A., Wadsoe, L. +# Pubname: Cement and Concrete Research +# Year: 2014 +# Volume: 65 +# Page: 85-95 +# Doi: 10.1016/j.cemconres.2014.07.009 + +# BAQ/MAT2015 +# Type: Journal +# Language: English +# Title: Hydration states of AFm cement phases +# Author: Baquerizo, L. G., Matschei, T., Saeidpour, M., Scrivener, K. L., Wadsoe, L. +# Pubname: Cement and Concrete Research +# Year: 2015 +# Volume: 73 +# Page: 143-157 +# Doi: 10.1016/j.cemconres.2015.02.011 + +# KUL2011 +# Type: Journal +# Language: English +# Title: Improving the structural consistency of C-S-H solid solution thermodynamic models +# Author: Kulik, D. A. +# Pubname: Cement and Concrete Research +# Year: 2011 +# Volume: 41 +# Page: 477-495 +# Doi: 10.1016/j.cemconres.2011.01.012 + +# BAQ/MAT2016 +# Type: Journal +# Language: English +# Title: Impact of water activity on the stability of ettringite +# Author: Baquerizo, L. G., Matschei, T., Scrivener, K. L. +# Pubname: Cement and Concrete Research +# Year: 2016 +# Volume: 79 +# Page: 31-44 +# Doi: 10.1016/j.cemconres.2015.07.008 + +# PIT/MAY1974 +# Type: Journal +# Language: English +# Title: Thermodynamics of electrolytes. III. Activity and osmotic coefficients for 2-2 electrolytes +# Author: Mayorga, G., Pitzer, K. S. +# Pubname: Journal of Solution Chemistry +# Year: 1974 +# Volume: 3 +# Page: 539-546 +# Citedinid: PIT1991 +# Doi: 10.1007/bf00648138 +# Puburl: http://www.springerlink.com/content/q7525v726824v381/fulltext.pdf + +# RAI/RAO1999 +# Type: Report +# Language: English +# Title: Thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments +# Author: Choppin, G. R., Felmy, A. R., Rai, D., Rao, L., Weger, H., Yui, M. +# Editors: Pacific Northwest National Laboratory +# Year: 1999 +# Page: 112 + +# DEV/VAN2012 +# Type: Report +# Language: English +# Title: IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 1. Introduction, Be and Mg +# Author: Churagulov, B. R., DeVisscher, A., Ichikuni, M., Koenigsberger, E., Tsurumi, M., Vanderdeelen, J. +# Pubname: Journal of Physical and Chemical Reference Data +# Year: 2012 +# Volume: 41(1) +# Page: 1-67 +# Publisher: IUPAC +# Doi: 10.1063/1.3675992 + +# KOE/NEC1997 +# Type: Journal +# Language: English +# Title: Activity coefficients and Pitzer parameters in the systems Na+/Cs+/Cl-/TcO4- or ClO4-/H2O at 25 degrees C +# Author: Fanghaenel, T., Kim, J. I., Koenecke, Th., Neck, V. +# Pubname: Journal of Solution Chemistry +# Year: 1997 +# Volume: 26 +# Page: 561 - 577 +# ISBN_ISSN: 0095-9782 +# Doi: 10.1007/BF02767628 + +# NEC/KIM2001 +# Type: Journal +# Language: English +# Title: Solubility and Hydrolysis of Tetravalent Actinides +# Author: Kim, J. I., Neck, V. +# Pubname: Radiochimica Acta +# Year: 2001 +# Volume: 89 +# Page: 1-16 +# Publisher: Oldenbourg Wissenschaftsverlag +# Doi: 10.1524/ract.2001.89.1.001 +# Puburl: http://www.degruyter.com/view/j/ract.2001.89.issue-1_2001/ract.2001.89.1.001/ract.2001.89.1.001.xml +# Location: München + +# HAR/MOL1984 +# Type: Journal +# Language: English +# Title: The prediction of mineral solubilities in natural waters: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C +# Author: Harvie, C. E., Moeller, N., Weare, J. H. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 1984 +# Volume: 48(4) +# Page: 723-751 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/0016-7037(84)90098-X +# Puburl: http://www.sciencedirect.com/science/article/pii/001670378490098X + +# ROZ/BER2011 +# Type: Journal +# Language: English +# Title: Solubility and thermodynamic properties of carbonate-bearing hydrotalcite–pyroaurite solid solutions with a 3:1 Mg/(Al+Fe) mole ratio +# Author: Berner, U., Diamond, L. W., Kulik, D. A., Rozov, K. +# Pubname: Clays and Clay Minerals +# Year: 2011 +# Volume: 59 +# Page: 215-232 +# Doi: 10.1346/CCMN.2011.0590301 + +# SOH2020 +# Type: THEREDA-Report +# Language: English +# Author: Sohr, J +# Year: 2020 + +# NEC2000 +# Type: Report +# Language: German +# Title: Kenntnisstand zur aquatischen Chemie und Thermodynamik von tetravalenten Actiniden +# Author: Neck, V. +# Year: 2000 +# Page: 87 +# Publisher: Institut für Nukleare Entsorgung + +# LOT/KUL2019 +# Type: Journal +# Language: English +# Title: Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Author: Balonis, M., Baquerizo, L., Dilnesa, B., Kulik, D. A., Lothenbach, B., Matschei, T., Miron, G. D., Myers, R. J. +# Pubname: Cement and Concrete Research +# Year: 2019 +# Volume: 115 +# Page: 472-506 +# Doi: 10.1016/j.cemconres.2018.04.018 + +# MYE/BER2014 +# Type: Journal +# Language: English +# Title: A thermodynamic model for C-(N-)A-S-H gel: CNASH_ss. Derivation and validation +# Author: Bernal, S. A., Myers, R. J., Provis, J. L. +# Pubname: Cement and Concrete Research +# Year: 2014 +# Volume: 66 +# Page: 27-47 +# Doi: 10.1016/j.cemconres.2014.07.005 + +# FEL/RAI1999 +# Type: Journal +# Language: English +# Title: Application of Pitzers Equations for Modeling the Aqueous Thermodynamics of Actinide Species in Natural Waters: A Review +# Author: Felmy, A. R., Rai, D. +# Pubname: Journal of Solution Chemistry +# Year: 1999 +# Volume: 28 +# Page: 533 +# Doi: 10.1023/A:1022630931742 +# Puburl: https://link.springer.com/article/10.1023%2FA%3A1022630931742 + +# RAI/FEL1998 +# Type: Journal +# Language: English +# Title: A Thermodynamic Model for the Solubility of UO2(am) in the Aqueous K+ / Na+ / HCO3- / CO32- / OH- / H2O System +# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Yui, M. +# Pubname: Radiochimica Acta +# Year: 1998 +# Volume: 82 +# Page: 17-25 +# Publisher: Oldenbourg Wissenschaftsverlag +# Location: Munich + +# YAL/CEV2019 +# Type: Journal +# Language: English +# Title: Solubility of U(VI) in chloride solutions. III. The stable oxides/hydroxides in MgCl2 systems: Pitzer activity model for the system UO22+-Na+-K+- Mg2+-H+-OH--Cl--H2O(l) +# Author: Altmaier, M., Cevirim-Papaioannou, N., Fellhauer, D., Gaona, X., Neck, V., Yalcintas, E. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2019 +# Volume: 131 +# Page: 375-386 +# ISBN_ISSN: 0021-9614 +# Doi: 10.1016/j.jct.2018.10.019 + +# ALT/YAL2017 +# Type: Journal +# Language: English +# Title: Solubility of U(VI) in chloride solutions. I. The stable oxides/hydroxides in NaCl systems, solubility products, hydrolysis constants and SIT coefficients +# Author: Altmaier, M., Fanghaenel, T., Gaona, X., Mueller, R., Neck, V., Schlieker, M., Yalcintas, E. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2017 +# Volume: 114 +# Page: 2-13 +# ISBN_ISSN: 0021-9614 +# Doi: 10.1016/j.jct.2017.05.039 + +# BIS/HAG2016 +# Type: Report +# Language: English +# Title: VESPA - Behaviour of Long-Lived Fission and Activation Products in the Nearfield of a Nuclear Waste Repository and the Possibilities of their Retention +# Author: Altmaier, M., Banik, N., Bischofer, B., Bosbach, D., Bracke, G., Brendler, V., Curtius, H., Finck, N., Franzen, C., Gaona, X., Geckeis, H., Hagemann, S., Heberling, F., Herm, M., Kindlein, J., Marsac, R., Metz, V., Munoz, A. G., Rozov, K., Schaefer, T., Scharge, T., Totskiy, Y., Wiedemann, M., Yalcintas, E. +# Year: 2016 +# Page: 757 +# Publisher: GRS +# ISBN_ISSN: 978-3-944161-55-6 + +# GRE/FUG1992 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics of Uranium +# Author: Fuger, J., Grenthe, I., Konings, R. J. M., Lemire, R. J., Muller, A. B., Nguyen-Trung, C., Wanner, H. +# Editors: H. Wanner and I. Forest +# Year: 1992 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: 978-0444893819 +# Location: North-Holland, Amsterdam + +# ALT/BRE2011 +# Type: Report +# Language: German +# Title: THEREDA - Thermodynamische Referenzdatenbasis +# Author: Altmaier, M., Brendler, V., Bube, C., Marquardt, C., Moog, H. C., Richter, A., Scharge, T., Voigt, W., Wilhelm, S., Wilms, T., Wollmann, G. +# Year: 2011 +# Publisher: GRS +# ISBN_ISSN: 978-3-939355-41-0 +# Puburl: https://www.grs.de/content/grs-265-thereda-thermodynamische-referenzdatenbasis-abschlussbericht +# Location: Köln + +# CEV/YAL2018 +# Type: Journal +# Language: English +# Title: Solubility of U(VI) in chloride solutions. II. The stable oxides/hydroxides in alkaline KCl solutions: Thermodynamic description and relevance in cementitious systems +# Author: Altmaier, M., Cevirim-Papaioannou, N., Gaona, X., Geckeis, H., Yalcintas, E. +# Pubname: Applied Geochemistry +# Year: 2018 +# Volume: 98 +# Page: 237-246 +# ISBN_ISSN: 0883-2927 +# Doi: 10.1016/j.apgeochem.2018.09.017 + +# PIT1991 +# Type: Book +# Language: English +# Title: Activity Coefficients in Electrolyte Solutions +# Author: Pitzer, K. S. +# Year: 1991 +# Page: 542 +# Publisher: CRC Press +# ISBN_ISSN: ISBN-10: 0849354153ISBN-13: 9780849354151 +# Edition: 2 +# Location: Boca Raton, Florida, USA + +# NEC/FAN2001 +# Type: Report +# Language: German +# Title: Kenntnisstand zur aquatischen Chemie und der thermodynamischen Datenbasis von Actiniden und Technetium +# Author: Fanghaenel, T., Kienzler, B., Metz, V., Neck, V. +# Year: 2001 +# Publisher: Institut für Nukleare Entsorgung. Forschungszentrum Karlsruhe GmbH +# Location: Karlsruhe + +# VOI2020 +# Type: THEREDA-Report +# Language: English +# Title: Temperature extension of NaCl Pitzer coefficients and ∆RG°(NaCl) as well as an improved ∆RG°(D’Ansite) +# Author: Voigt, W. +# Year: 2020 + +# BOK2020a +# Type: THEREDA-Report +# Language: English +# Title: THEREDA Technical Paper "Surface Complexation" +# Author: Bok, F. +# Year: 2020 +# Publisher: THEREDA +# Edition: 2 + +# KUL/KER2001 +# Type: Journal +# Language: English +# Title: Aqueous Solubility Diagrams for Cementitious Waste Stabilization Systems: II, End-Member Stoichiometries of Ideal Calcium Silicate Hydrate Solid Solutions +# Author: Kersten, M., Kulik, D. A. +# Pubname: Journal of the American Ceramic Society +# Year: 2001 +# Volume: 84 +# Page: 3017-3026 +# Doi: 10.1111/j.1151-2916.2001.tb01130.x + +# NIE/ENE2016 +# Type: Journal +# Language: English +# Title: Properties of magnesium silicate hydrates (M-S-H) +# Author: Enemark-Rasmussen, K., LHopital, E. L., Lothenbach, B., Nied, D., Skibsted, J. +# Pubname: Cement and Concrete Research +# Year: 2016 +# Volume: 79 +# Page: 323-332 +# Doi: 10.1016/j.cemconres.2015.10.003 + +# FEL/ALT2016 +# Type: Journal +# Language: English +# Title: Np(V) solubility, speciation and solid phase formation in alkaline CaCl2 solutions. Part II: Thermodynamics and implications for source term estimations of nuclear waste disposal +# Author: Altmaier, M., Fanghaenel, T., Fellhauer, D., Gaona, X., Luetzenkirchen, J. +# Pubname: Radiochimica Acta +# Year: 2016 +# Volume: 104 +# Page: 381-397 +# Doi: 10.1515/ract-2015-2490 + +# YAL/GAO2016 +# Type: Journal +# Language: English +# Title: Thermodynamic description of Tc(IV) solubility and hydrolysis in dilute to concentrated NaCl, MgCl2 and CaCl2 solutions +# Author: Altmaier, M., Dardenne, K., Gaona, X., Geckeis, H., Polly, R., Yalcintas, E. +# Pubname: Journal of the Chemical Society, Dalton Transactions +# Year: 2016 +# Volume: 45 +# Page: 8916-8936 +# Doi: 10.1039/c6dt00973e + +# DIL/LOT2014 +# Type: Journal +# Language: English +# Title: Synthesis and characterization of hydrogarnet Ca3(AlxFe1−x)2(SiO4)y(OH)4(3−y) +# Author: Dilnesa, B. Z., Kulik, D. A., Lothenbach, B., Renaudin, G., Wichser, A. +# Pubname: Cement and Concrete Research +# Year: 2014 +# Volume: 59 +# Page: 96-111 +# Doi: 10.1016/j.cemconres.2014.02.001 + +# PAN2019 +# Type: Ph.D. thesis +# Language: German +# Title: Löslichkeitsgleichgewichte basischer Magnesiumchlorid- und Magnesiumsulfat-Hydrate in wässrigen Lösungen bei 25 °C bis 120 °C +# Author: Pannach, M. +# Year: 2019 +# Volume: 1 +# Page: 185 +# Publisher: TU Bergakademie Freiberg +# Puburl: http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa2-334824 +# Location: Freiberg (D) + +# SEB/POT2001 +# Type: Journal +# Language: English +# Title: A critical review of thermodynamic data for selenium species at 25°C +# Author: Borge, G., Donard, O. F. X., Giffaut, E., Potin-Gautier, M., Seby, F. +# Pubname: Chemical Geology +# Year: 2001 +# Volume: 171 +# Page: 173-194 +# Doi: 10.1016/S0009-2541(00)00246-1 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0009254100002461 + +# YAL2015 +# Type: Ph.D. thesis +# Language: English +# Title: Redox, solubility and sorption chemistry of technetium in dilute to concentrated saline systems +# Author: Yalcintas, E. +# Year: 2015 +# Page: 143 +# Publisher: Karlsruher Institut für Technologie (KIT) +# Location: Karlsruhe (D) + +# PAN/CAM1998 +# Type: Journal +# Language: English +# Title: The Characterization of Np2O5(c) and its Dissolution in CO2-free Aqueous Solution at pH 6 to 13 at 25°C +# Author: Campbell, A. B., Pan, P. +# Pubname: Radiochimica Acta +# Year: 1998 +# Volume: 81 +# Page: 73-82 +# Publisher: R. Oldenbuurg Verlag +# Doi: 10.1524/ract.1998.81.2.73 +# Location: München + +# SHA/SZY2016 +# Type: Journal +# Language: English +# Title: Thermodynamic studies of zippeite, a uranyl sulfate common in mine wastes +# Author: Burns, P. C., Fein, J. B., Navrotsky, A., Sharifironizi, M., Sigmon, G. E., Szymanowski, J. E. S. +# Pubname: Chemical Geology +# Year: 2016 +# Volume: 447 +# Page: 54-58 +# ISBN_ISSN: 0009-2541 +# Doi: 10.1016/j.chemgeo.2016.10.022 + +# BOK/MOO2016 +# Type: Contribution to Proceeding +# Language: English +# Title: Oxygen solubility modelling in water and brines +# Author: Bok, F., Moog, H. C. +# Editors: Montserrat Filella, Wolfgang Hummel +# Year: 2016 +# Publisher: IUPAC +# Location: Geneva, Switzerland + +# LAN1978 +# Type: Journal +# Language: English +# Title: Uranium solution-mineral equilibria at low temperatures with applications to sedimentary ore deposits +# Author: Langmuir, D. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 1978 +# Volume: 42(6) Part A +# Page: 547-569 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/0016-7037(78)90001-7 +# Puburl: http://www.sciencedirect.com/science/article/pii/0016703778900017 + +# DIA/TAG1998 +# Type: Journal +# Language: English +# Title: Standard thermodynamic properties and heat capacity equations for rare earth element hydroxides. I. La(OH)(3)(s) and Nd(OH)(3)(s). Comparison of thermochemical and solubility data +# Author: Diakonov, I. I., Ragnarsdottir, K. V., Tagirov, B. R. +# Pubname: Radiochimica Acta +# Year: 1998 +# Volume: 81(2) +# Page: 107-116 +# Publisher: Oldenbourg Wissenschaftsverlag +# Location: München + +# FAN/NEC1995 +# Type: Journal +# Language: English +# Title: Thermodynamics of Neptunium(V) in Concentrated Salt Solutions. II. Ion Interaction (Pitzer) Parameters for Np(V) Hydrolysis Species and Carbonate Complexes +# Author: Fanghaenel, T., Kim, J. I., Neck, V. +# Pubname: Radiochimica Acta +# Year: 1995 +# Volume: 69(3) +# Page: 169-176 +# Publisher: Oldenbourg Verlag +# Location: München + +# FEL/RAI1997 +# Type: Journal +# Language: English +# Title: Thermodynamic Models for Highly Charged Aqueous Species: Solubility of Th(IV) Hydrous Oxide in Concentrated NaHCO3 and Na2CO3 Solutions +# Author: Conradson, S. D., Felmy, A. R., Hess, N. J., Mason, M. J., Rai, D., Sterner, S. M. +# Pubname: Journal of Solution Chemistry +# Year: 1997 +# Volume: 26(3) +# Page: 233-248 +# Publisher: Springer +# Doi: 10.1007/BF02767996 +# Puburl: http://www.springerlink.com/content/m1jn30q13t25h878/ + +# GUN/ARN2000 +# Type: Journal +# Language: English +# Title: Amorphous silica solubility and the thermodynamic properties of H4SiO4° in the range of 0° to 350°C at psat +# Author: Arnorsson, S., Gunnarsson, I. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2000 +# Volume: 64(13) +# Page: 2295-2307 +# Doi: 10.1016/S0016-7037(99)00426-3 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703799004263 + +# NEC/ALT2009 +# Type: Journal +# Language: English +# Title: Thermodynamics of trivalent actinides and neodymium in NaCl. MgCl2 and CaCl2 solutions: Solubility. hydrolysis and ternary Ca-M(III)-OH complexes +# Author: Altmaier, M., Fanghaenel, T., Neck, V., Rabung, T. +# Pubname: Pure and Applied Chemistry +# Year: 2009 +# Volume: 81(9) +# Page: 1555-1568 +# Publisher: IUPAC +# Doi: 10.1351/PAC-CON-08-09-05 +# Puburl: http://iupac.org/publications/pac/81/9/1555/ + +# NGU/SIL1992 +# Type: Journal +# Language: English +# Title: Standard Gibbs free energies of formation at the temperature 303.15 K of four uranyl silicates: soddyite, uranophane, sodium boltwoodite, and sodium weeksite +# Author: Andrews Jr., J. E., Nguyen, S. N., Silva, R. J., Weed, H. C. +# Pubname: Journal of Chemical Thermodynamics +# Year: 1992 +# Volume: 24(4) +# Page: 359-376 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/S0021-9614(05)80155-7 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961405801557 + +# RAI/HES1999a +# Type: Journal +# Language: English +# Title: A ThermodynamicModel for the Solubility of PuO2(am) in the Aqueous K<+>-HCO3<2->CO32<2->OH<2->H2O System +# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Vitorge, P., Yui, M. +# Pubname: Radiochimica Acta +# Year: 1999 +# Volume: 86(3-4) +# Page: 89-99 +# Doi: 10.1524/ract.1999.86.34.89 +# Puburl: https://doi.org/10.1524/ract.1999.86.34.89 + +# REA1990 +# Type: Journal +# Language: English +# Title: An ion interaction model for the determination of chemical equilibria in cement/water systems +# Author: Reardon, E. J. +# Pubname: Cement and Concrete Research +# Year: 1990 +# Volume: 20(2) +# Page: 157-192 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/0008-8846(90)90070-E +# Puburl: http://www.sciencedirect.com/science/article/pii/000888469090070E + +############### END - References ####################################### + +############### Appendix ############################################### +## temperature functions ############################################### +# EQ3/6: f(T)=a+b*(1/T-1/298.15)+c*ln(T/298.15)+d*(T-298.15) +# Maier-Kelley: f(T)=a+b*T+c/(T^2) +# NEA-transformed: f(T)=a+b*T+c*(T^2)+d/T+e/(T^2)+f*ln(T) +# NEA-transformed-2: f(T)=a+b*T+c*(T^2)+d*(T^2)*ln(T)+e*(T^3)+f*(T^4) +# NEA-extended: f(T)=a+b*T+c*T*ln(T)+d*(T^2)+e*(T^3)+f/T +# NEA: f(T)=a+b*T+c*(T^2)+d/T+e/(T^2) +# Pitzer-function: f(T)=a/T+b+c*ln(T)+d*T+e*(T^2)+f/(T^2) + +## calculation modes ################################################### +# CGHR: Gibbs-Helmholtz-Relation (reaction): DRG298 = DRH298 - T DRS298 +# CTPFUNC: Calculated from temperature-/pressure function +# CRLOGK: Calculated with -RT ln(10) LOGK298 +# CGHF: Gibbs-Helmholtz-Relation (formation): DFG298 = DFH298 - T*DFS298. (DFS298 not saved in the databank but calculated internally) +# CR: Calculated from formation and reaction data of all other reactants +# Entered: Value has not been internally calculated but rather directly taken from the literature. +# CF: Calculated from formation data (DFG298, DFH298, or S298) of the reactants +# NotYetDetermined: The calcmode has not been determined yet. + +## evaluation data quality ############################################# +# -1: Internally calculated +# 0: By definition / convention fixed value +# 1: Reliable datum +# 2: Datum is reliable within the given range of error, but error is relatively high (because of experimental problems, errors in utilized auxiliary data, or uncertainties due to unappropriate analogy-data or methods of estimation) +# 3: Questionable value (uncertain model for speciation, uncertain auxiliary data), but nevertheless suitable and necessary for the description of experimental data in the system of interest +# 4: Suitability for modelling or correctness not yet determined +# 5: Scrutinized and deemed inapplicable for modeling (due to experimental shortcomings or inadequate assumptions in the course of processing experimental data or inadequate estimation procedures) +# 6: Data quality not yet entered (to be done) + +## evaluation data class ############################################### +# -1: Internally calculated with CalcMode CR, CGHR or CRLOG +# 0: By definition / convention fixed value +# 1: Value based upon experimental equilibrium data in aqueous solution +# 2: Chemical analogue value, based upon experimental equilibrium data in aqueous solution +# 3: Estimated value, based upon founded correlations and models for reaction data +# 4: Origin of value not reported; data class cannot be determined +# 5: Not consistent with other data in THEREDA +# 6: Data class not yet entered (to be done) + +## evaluation data source ############################################## +# -1: Internally calculated +# 0: By definition / convention fixed value +# 1: Value taken from an international review (e. g. CODATA, NEA-TDB) or from an internationally acknowledged review article +# 2: Value taken from an institutional review +# 6: Data source not yet entered (to be done) +# 5: Value is based upon internal sources not available to the public, but available to editors of THEREDA +# 4: Value is based upon a single publicly accessible publication (paper, report) +# 3: Value is based upon a number of publicly accessible publications (paper, report) + +## evaluation ip class ################################################# +# -1: Internally calculated with CalcMode CTPFUNC +# 0: By definition / convention fixed value +# 1: Value based upon experimental equilibrium data +# 2: Chemical analogue value, based upon experimental equilibrium data +# 3: Estimated value, based upon founded correlations and models +# 4: Tentative value for unknown interaction coefficients which cannot be estimated +# 5: Not consistent with other data in THEREDA +# 6: IPClass not yet entered (to be done) + +## list of editors ##################################################### +# Bok, Helmholtz-Zentrum Dresden-Rossendorf, Institute for Resource Ecology, Dep. for Surface Processes, P.O.Box 51 01 19, D-01314 Dresden + +# Cevirim, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany +# Freyer, TU Bergakademie Freiberg, Institute for Inorganic Chemistry, Arbeitsgruppe Salz-, Mineral- und Baustoffchemie, Akademiestraße 6, 09599 Freiberg +# Gaona, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany +# Marquardt, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany +# Moog, Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Dep. for Process Analyses, Theodor-Heuss-Str. 4, 38122 Braunschweig, Germany +# Richter, Helmholtz-Zentrum Dresden-Rossendorf, Institute for Resource Ecology, Dep. for Surface Processes, P.O.Box 51 01 19, D-01314 Dresden + +# Scharge, Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Dep. for Process Analyses, Theodor-Heuss-Str. 4, 38122 Braunschweig, Germany +# Thoenen, Paul Scherrer Institut, Waste Management Laboratory, CH - 5232 Villigen + +############### END - Appendix ######################################### +END + diff --git a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat new file mode 100644 index 00000000..20f07abd --- /dev/null +++ b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -0,0 +1,16160 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k 0.000 +# delta_h 0.000 kJ/mol +# +# -analytic + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.57 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.45 +(PuO2)2(OH)2+2 Cl- -0.248 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)2(OH)2+2 ClO4- 0.57 +(UO2)2(OH)2+2 NO3- 0.49 +(UO2)3(CO3)6-6 Na+ 0.37 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag(SeO3)- Na+ -0.024 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(CO3)+ ClO4- 0.17 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(Edta)- Na+ 0.01 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.39 +Am(NO3)+2 Cl- 0.191 +Am(NO3)+2 ClO4- 0.39 +Am(OH)+2 Cl- -0.04 +Am(OH)+2 ClO4- 0.39 +Am(OH)2+ Cl- -0.29 +Am(OH)2+ ClO4- 0.17 +Am(Ox)+ ClO4- 0.08 +Am(Ox)2- Na+ -0.21 +Am(Ox)3-3 Na+ -0.23 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.22 +Am(SO4)2- Na+ -0.05 +Am+3 Cl- 0.23 +Am+3 ClO4- 0.49 +AmCl+2 Cl- 0.191 +AmCl+2 ClO4- 0.39 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.39 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.17 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +B(OH)4- Na+ -0.07 +Ba+2 Cl- 0.07 +Ba+2 ClO4- 0.15 +Ba+2 NO3- -0.28 +Br- Na+ 0.05 +CO3-2 Na+ -0.08 +Ca+2 Cl- 0.14 +Ca+2 ClO4- 0.27 +Ca+2 NO3- 0.02 +Ca4Th(OH)8+4 Cl- -0.01 +Ca4Th(OH)8+4 ClO4- 0.21 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +Cd+2 NO3- 0.09 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.25 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.27 +Cit-3 Na+ -0.076 +Cl- Na+ 0.03 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.39 +Cm(OH)+2 Cl- -0.04 +Cm(OH)+2 ClO4- 0.39 +Cm(OH)2+ Cl- -0.27 +Cm(OH)2+ ClO4- 0.17 +Cm(SO4)2- Na+ -0.05 +Cm+3 Cl- 0.23 +Cm+3 ClO4- 0.49 +CmCO3+ Cl- 0.35 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.39 +CmCl2+ Cl- 0.129 +CmF+2 ClO4- 0.39 +CmF2+ ClO4- 0.17 +CmNO3+2 ClO4- 0.39 +CmSO4+ Cl- 0.157 +CmSO4+ ClO4- 0.22 +Cn- Na+ 0.07 +Co+2 Cl- 0.16 +Co+2 ClO4- 0.34 +Co+2 NO3- 0.14 +Cr+3 Cl- 0.3 +Cr+3 NO3- 0.27 +Cu+ ClO4- 0.11 +Cu+2 Cl- 0.08 +Cu+2 ClO4- 0.32 +Cu+2 NO3- 0.11 +Edta-4 Na+ 0.32 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.17 +Eu(CO3)2- Na+ -0.14 +Eu(CO3)3-3 Na+ -0.23 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.39 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.39 +Eu(OH)+2 Cl- -0.04 +Eu(OH)+2 ClO4- 0.39 +Eu(OH)2+ Cl- -0.29 +Eu(OH)2+ ClO4- 0.17 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.22 +Eu(SO4)2- Na+ -0.05 +Eu+3 Cl- 0.23 +Eu+3 ClO4- 0.49 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.39 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +F- Na+ 0.02 +Fe(OH)+2 Cl- 0.186 +Fe+3 ClO4- 0.56 +Fe+3 NO3- 0.42 +H(Cit)-2 Na+ -0.04 +H(Edta)-3 Na+ -0.1 +H(Ox)- Na+ -0.07 +H(SO4)- Na+ -0.01 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H+ Cl- 0.12 +H+ ClO4- 0.14 +H+ NO3- 0.07 +H2(Cit)- Na+ -0.05 +H2(Edta)-2 Na+ -0.37 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(Edta)- Na+ -0.33 +H3(SiO4)- Na+ -0.08 +H5(Edta)+ Cl- -0.23 +H5(Edta)+ ClO4- -0.23 +H5(Edta)+ NO3- -0.23 +H6(Edta)+2 Cl- -0.2 +H6(Edta)+2 ClO4- -0.2 +H6(Edta)+2 NO3- -0.2 +HCO3- Na+ 0 +HGlu- Na+ -0.07 +HIsa- Na+ -0.07 +HMoO4- Na+ -0.099 +HPO4-2 Na+ -0.15 +Hf(NO3)2+2 ClO4- 0.84 +Hf(OH)+3 ClO4- 0.57 +Hf+4 Cl- 0.89 +Hf+4 ClO4- 0.89 +Hf+4 NO3- 0.89 +HfCl+3 ClO4- 0.87 +HfCl2+2 ClO4- 0.84 +HfF+3 ClO4- 0.63 +HfF2+2 ClO4- 0.47 +HfNO3+3 ClO4- 0.91 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.17 +Ho(CO3)2- Na+ -0.14 +Ho(CO3)3-3 Na+ -0.23 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.39 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.39 +Ho(OH)+2 Cl- -0.04 +Ho(OH)+2 ClO4- 0.39 +Ho(OH)2+ Cl- -0.29 +Ho(OH)2+ ClO4- 0.17 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.22 +Ho(SO4)2- Na+ -0.05 +Ho+3 Cl- 0.23 +Ho+3 ClO4- 0.49 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.39 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.39 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.17 +I- Na+ 0.08 +IO3- Na+ -0.06 +K+ Cl- 0 +K+ NO3- -0.11 +Li+ Cl- 0.1 +Li+ ClO4- 0.15 +Li+ NO3- 0.08 +Mg(Cit)- Na+ 0.03 +Mg(Edta)-2 Na+ -0.01 +Mg(HEdta)- Na+ 0.11 +Mg(Ox)2-2 Na+ -0.15 +Mg+2 Cl- 0.19 +Mg+2 ClO4- 0.33 +Mg+2 NO3- 0.17 +Mn+2 Cl- 0.13 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +NH4+ Cl- -0.01 +NH4+ ClO4- -0.08 +NH4+ NO3- -0.06 +NO3- Na+ -0.04 +Na+ ClO4- 0.01 +Ni(CO3)2-2 Na+ 0.003 +Ni(Cit)- Na+ 0.22 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(NO3)+ ClO4- 0.44 +Ni(OH)+ Cl- -0.01 +Ni(OH)+ ClO4- 0.14 +Ni(OH)3- Na+ 0.88 +Ni(SO4)2-2 Na+ -0.263 +Ni(Scn)+ Cl- 0.11 +Ni(Scn)+ ClO4- 0.31 +Ni(Scn)3- Na+ 0.66 +Ni+2 Cl- 0.17 +Ni+2 ClO4- 0.37 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.08 +NiCl+ Cl- 0.1 +NiCl+ ClO4- 0.47 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.34 +NiHS+ ClO4- -0.85 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.17 +Np(CO3)2- Na+ -0.14 +Np(CO3)3-3 Na+ -0.23 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(NO3)+3 ClO4- 0.71 +Np(OH)+2 Cl- -0.04 +Np(OH)+2 ClO4- 0.39 +Np(OH)+3 Cl- 0.2 +Np(OH)+3 ClO4- 0.5 +Np(OH)2+ Cl- -0.29 +Np(OH)2+ ClO4- 0.17 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.22 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.48 +Np(SO4)2- Na+ -0.05 +Np+3 Cl- 0.23 +Np+3 ClO4- 0.49 +Np+4 Cl- 0.4 +Np+4 ClO4- 0.84 +NpCl+3 ClO4- 0.81 +NpF+3 ClO4- 0.58 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.38 +NpF3+ Cl- 0.1 +NpI+3 ClO4- 0.77 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(Cit)-2 Na+ -0.06 +NpO2(Edta)-3 Na+ 0.2 +NpO2(HEdta)-2 Na+ 0.07 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(NO3)+ Cl- 0.22 +NpO2(NO3)+ ClO4- 0.33 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.06 +NpO2(OH)2- Na+ -0.01 +NpO2(Ox)- Na+ -0.4 +NpO2(Ox)2-3 Na+ -0.3 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +NpO2+ Cl- 0.09 +NpO2+ ClO4- 0.25 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.46 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.5 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.29 +OH- Na+ 0.04 +Ox-2 Na+ -0.08 +PO4-3 Na+ -0.25 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.15 +Pb+2 NO3- -0.2 +PbF+ Cl- 0.14 +Pd(SO4)2-2 Na+ -0.12 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl+ Cl- 0.175 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.17 +Pu(CO3)2- Na+ -0.14 +Pu(CO3)3-3 Na+ -0.23 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.39 +Pu(NO3)+3 ClO4- 0.59 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+2 ClO4- 0.39 +Pu(OH)+3 Cl- 0.2 +Pu(OH)+3 ClO4- 0.5 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+ ClO4- 0.17 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.22 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.36 +Pu(SO4)2- Na+ -0.05 +Pu+3 Cl- 0.23 +Pu+3 ClO4- 0.49 +Pu+4 Cl- 0.37 +Pu+4 ClO4- 0.82 +PuBr+3 Cl- 0.1 +PuBr+3 ClO4- 0.58 +PuCl+3 Cl- 0.1 +PuCl+3 ClO4- 0.85 +PuF+3 Cl- 0.1 +PuF+3 ClO4- 0.56 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.36 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.39 +PuI+3 Cl- 0.1 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(OH)+ Cl- -0.003 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.24 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.46 +PuO2CO3- Na+ -0.18 +PuO2Cl+ Cl- 0.318 +PuO2Cl+ ClO4- 0.5 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.29 +PuO2F3- Na+ 0 +PuO2NO3+ Cl- 0.22 +PuO2NO3+ ClO4- 0.33 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O8(OH)4-4 Na+ -0.26 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.17 +Sm(CO3)2- Na+ -0.14 +Sm(CO3)3-3 Na+ -0.23 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.39 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.39 +Sm(OH)+2 Cl- -0.04 +Sm(OH)+2 ClO4- 0.39 +Sm(OH)2+ Cl- -0.29 +Sm(OH)2+ ClO4- 0.17 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.22 +Sm(SO4)2- Na+ -0.05 +Sm+3 Cl- 0.23 +Sm+3 ClO4- 0.49 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.39 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.39 +Sn(OH)+ ClO4- -0.07 +Sn(OH)3- Na+ 0.22 +Sn+2 Cl- 0.14 +Sn+2 ClO4- 0.19 +Sn+4 ClO4- 0.7 +Sn3(OH)4+2 ClO4- -0.02 +SnBr+ ClO4- 0.15 +SnBr3- Na+ 0.16 +SnCl+ ClO4- 0.08 +SnCl3- Na+ 0.04 +SnF+ ClO4- 0.14 +Th(CO3)5-6 Na+ -0.3 +Th(H2PO4)+3 ClO4- 0.5 +Th(H2PO4)2+2 ClO4- 0.4 +Th(H3PO4)(H2PO4)+3 ClO4- 0.5 +Th(H3PO4)+4 ClO4- 0.7 +Th(NO3)+3 ClO4- 0.56 +Th(NO3)+3 NO3- 0.56 +Th(NO3)2+2 ClO4- 0.43 +Th(NO3)2+2 NO3- 0.43 +Th(OH)(CO3)4-5 Na+ -0.22 +Th(OH)+3 Cl- 0.19 +Th(OH)+3 ClO4- 0.48 +Th(OH)+3 NO3- 0.2 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)2+2 Cl- 0.13 +Th(OH)2+2 ClO4- 0.33 +Th(OH)2+2 NO3- 0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)3+ Cl- 0.06 +Th(OH)3+ ClO4- 0.15 +Th(OH)3+ NO3- 0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +Th(SO4)+2 Cl- 0.14 +Th(SO4)+2 ClO4- 0.3 +Th(SO4)3-2 Na+ -0.091 +Th+4 Cl- 0.25 +Th+4 ClO4- 0.7 +Th+4 NO3- 0.31 +Th2(OH)2+6 Cl- 0.4 +Th2(OH)2+6 ClO4- 1.22 +Th2(OH)2+6 NO3- 0.69 +Th2(OH)3+5 Cl- 0.29 +Th2(OH)3+5 ClO4- 0.91 +Th2(OH)3+5 NO3- 0.69 +Th4(OH)12+4 Cl- 0.25 +Th4(OH)12+4 ClO4- 0.56 +Th4(OH)12+4 NO3- 0.42 +Th4(OH)8+8 Cl- 0.7 +Th4(OH)8+8 ClO4- 1.69 +Th4(OH)8+8 NO3- 1.59 +Th6(OH)14+10 Cl- 0.83 +Th6(OH)14+10 ClO4- 2.2 +Th6(OH)14+10 NO3- 2.9 +Th6(OH)15+9 Cl- 0.72 +Th6(OH)15+9 ClO4- 1.85 +Th6(OH)15+9 NO3- 2.2 +ThCl+3 Cl- 0.62 +ThCl+3 ClO4- 0.62 +ThF+3 ClO4- 0.48 +ThF+3 NO3- 0.25 +ThF2+2 ClO4- 0.3 +ThF2+2 NO3- 0.15 +ThF3+ ClO4- 0.1 +ThF3+ NO3- 0 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +U(NO3)+3 ClO4- 0.62 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.49 +U(OH)+3 Cl- 0.2 +U(OH)+3 ClO4- 0.48 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.3 +U+3 Cl- 0.23 +U+3 ClO4- 0.49 +U+4 Cl- 0.36 +U+4 ClO4- 0.76 +UBr+3 ClO4- 0.52 +UCl+3 Cl- 0.1 +UCl+3 ClO4- 0.5 +UF+3 Cl- 0.1 +UF+3 ClO4- 0.48 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.3 +UF3+ Cl- 0.1 +UF3+ ClO4- 0.1 +UI+3 ClO4- 0.55 +UI+3 NO3- 0.56 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(Cit)- Na+ -0.11 +UO2(NO3)+ Cl- 0.22 +UO2(NO3)+ ClO4- 0.33 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.06 +UO2(OH)+ NO3- 0.51 +UO2(OH)3- Na+ -0.09 +UO2(Ox)2-2 Na+ -0.18 +UO2(Ox)3-4 Na+ -0.01 +UO2(SO4)2-2 Na+ -0.12 +UO2+ Cl- 0.18 +UO2+ ClO4- 0.26 +UO2+2 Cl- 0.21 +UO2+2 ClO4- 0.46 +UO2+2 NO3- 0.24 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.24 +UO2Cl+ Cl- 0.22 +UO2Cl+ ClO4- 0.33 +UO2F+ Cl- 0.04 +UO2F+ ClO4- 0.28 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.33 +Zn+2 NO3- 0.16 +Zr(CO3)4-4 Na+ -0.09 +Zr(NO3)2+2 ClO4- 0.84 +Zr(OH)+3 ClO4- 0.57 +Zr(OH)2+2 ClO4- 0.62 +Zr(OH)6-2 Na+ -0.1 +Zr+4 Cl- 0.89 +Zr+4 ClO4- 0.89 +Zr+4 NO3- 0.89 +Zr4(OH)15+ ClO4- 0.09 +ZrCl+3 ClO4- 0.87 +ZrCl2+2 ClO4- 0.84 +ZrF+3 ClO4- 0.63 +ZrF2+2 ClO4- 0.47 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 +ZrNO3+3 ClO4- 0.88 + + + +SOLUTION_SPECIES + +1.000H2O = H2O + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 1.000e- = Am+2 + log_k -38.880 #95SIL/BID + delta_h 262.076 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 7.03368E+0 0E+0 -1.36892E+4 0E+0 0E+0 + +1.000Am+3 - 1.000e- = Am+4 + log_k -44.210 + delta_h 210.700 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -7.297E+0 0E+0 -1.10056E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 2.000e- + 2.000H2O = AmO2+ + log_k -58.370 + delta_h 384.100 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 8.92133E+0 0E+0 -2.00629E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 3.000e- + 2.000H2O = AmO2+2 + log_k -85.350 + delta_h 537.600 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic 8.83334E+0 0E+0 -2.80808E+4 0E+0 0E+0 + +10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O = CH4 + log_k 37.930 + delta_h -270.166 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic -9.40098E+0 0E+0 1.41117E+4 0E+0 0E+0 + +8.000H+ + 4.000e- + 1.000CrO4-2 - 4.000H2O = Cr+2 + log_k 67.220 #04CHI + delta_h -421.933 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic -6.69938E+0 0E+0 2.20391E+4 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000CrO4-2 - 4.000H2O = Cr+3 + log_k 73.620 + delta_h -504.820 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -1.48205E+1 0E+0 2.63685E+4 0E+0 0E+0 + +1.000Cu+2 + 1.000e- = Cu+ + log_k 2.640 + delta_h 6.770 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 3.82605E+0 0E+0 -3.53621E+2 0E+0 0E+0 + +1.000Eu+3 + 1.000e- = Eu+2 + log_k -5.970 + delta_h 77.723 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 7.64647E+0 0E+0 -4.05975E+3 0E+0 0E+0 + +1.000Fe+2 - 1.000e- = Fe+3 + log_k -13.010 + delta_h 41.000 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -5.82712E+0 0E+0 -2.14158E+3 0E+0 0E+0 + +2.000H+ + 2.000e- = H2 + log_k -3.080 + delta_h -4.200 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic -3.81581E+0 0E+0 2.19381E+2 0E+0 0E+0 + +5.000H+ + 2.000e- + 1.000AsO4-3 - 1.000H2O = H3(AsO3) + log_k 40.020 + delta_h -139.890 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 1.55124E+1 0E+0 7.30695E+3 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SO4-2 - 4.000H2O = HS- + log_k 33.690 + delta_h -250.280 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic -1.01571E+1 0E+0 1.3073E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SeO4-2 - 4.000H2O = HSe- + log_k 81.570 + delta_h -525.520 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic -1.0497E+1 0E+0 2.74498E+4 0E+0 0E+0 + +- 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = IO3- + log_k -111.560 + delta_h 694.570 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic 1.01233E+1 0E+0 -3.62799E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000NO3- - 3.000H2O = NH3 + log_k 109.900 + delta_h -731.810 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic -1.83074E+1 0E+0 3.8225E+4 0E+0 0E+0 + +1.000Np+4 + 1.000e- = Np+3 + log_k 3.590 + delta_h 28.838 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 8.64219E+0 0E+0 -1.50631E+3 0E+0 0E+0 + +1.000NpO2+ + 4.000H+ + 1.000e- - 2.000H2O = Np+4 + log_k 10.320 + delta_h -149.501 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.58714E+1 0E+0 7.80897E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000e- = NpO2+ + log_k 19.590 + delta_h -117.448 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic -9.85976E-1 0E+0 6.13473E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 4.000H+ - 1.000e- + 1.000Pa+4 + 2.000H2O = PaO2+ + log_k 4.220 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000e- = Pu+3 + log_k 17.690 + delta_h -51.895 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 8.5984E+0 0E+0 2.71066E+3 0E+0 0E+0 + +1.000PuO2+ + 4.000H+ + 1.000e- - 2.000H2O = Pu+4 + log_k 17.450 + delta_h -201.428 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.78386E+1 0E+0 1.05213E+4 0E+0 0E+0 + +1.000PuO2+2 + 1.000e- = PuO2+ + log_k 15.820 + delta_h -88.091 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.87142E-1 0E+0 4.60131E+3 0E+0 0E+0 + +10.000H+ + 8.000e- + 2.000SO4-2 - 5.000H2O = S2O3-2 + log_k 38.570 + delta_h -262.756 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic -7.46281E+0 0E+0 1.37247E+4 0E+0 0E+0 + +8.000H+ + 6.000e- + 2.000SO4-2 - 4.000H2O = S2O4-2 + log_k 10.700 + delta_h -78.140 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic -2.98952E+0 0E+0 4.08153E+3 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SO4-2 - 1.000H2O = SO3-2 + log_k -3.620 + delta_h -7.550 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic -4.9427E+0 0E+0 3.94363E+2 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000Sb(OH)3 + 2.000H2O = Sb(OH)5 + log_k -21.740 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.174E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SeO4-2 - 1.000H2O = SeO3-2 + log_k 28.040 #05OLI/NOL + delta_h -189.490 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic -5.15717E+0 0E+0 9.89774E+3 0E+0 0E+0 + +1.000Sn+2 - 2.000e- = Sn+4 + log_k -12.980 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -21.894 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -1.68157E+1 0E+0 1.1436E+3 0E+0 0E+0 + +1.000TcO(OH)2 - 4.000H+ - 3.000e- + 1.000H2O = TcO4- + log_k -29.430 + delta_h 305.688 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 2.41242E+1 0E+0 -1.59672E+4 0E+0 0E+0 + +1.000e- + 1.000TcO4- = TcO4-2 + log_k -10.800 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000e- = U+3 + log_k -9.350 #92GRE/FUG + delta_h 102.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 8.53713E+0 0E+0 -5.33305E+3 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000e- - 2.000H2O = U+4 + log_k 9.040 #92GRE/FUG + delta_h -143.860 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.61632E+1 0E+0 7.51432E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000e- = UO2+ + log_k 1.480 + delta_h -6.127 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 4.06597E-1 0E+0 3.20035E+2 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Ag(SeCn)3-2 + log_k 52.930 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.293E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 - 1.000e- + 5.000CO3-2 = Am(CO3)5-6 + log_k -5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O = CO + log_k 11.600 + delta_h -17.390 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 8.55341E+0 0E+0 9.08342E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Cd(SeCn)+ + log_k 15.270 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.527E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Cd(SeCn)2 + log_k 29.390 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.939E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Cd(SeCn)3- + log_k 42.890 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.289E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ - 8.000e- + 4.000Cn- + 4.000HSe- = Cd(SeCn)4-2 + log_k 56.710 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.671E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- = Cl2 + log_k -47.210 + delta_h 310.760 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 7.23274E+0 0E+0 -1.62321E+4 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000Cl- + 4.000H2O = ClO4- + log_k -187.790 + delta_h 1182.300 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic 1.93398E+1 0E+0 -6.17557E+4 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Co(SeCn)+ + log_k 14.530 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.453E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000SO4-2 + 1.000H2O = HSO5- + log_k -60.210 + delta_h 419.540 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 1.32901E+1 0E+0 -2.19141E+4 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000e- + 3.000I- = I3- + log_k -18.170 + delta_h 118.877 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic 2.65633E+0 0E+0 -6.20937E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- + 1.000I- = ICl2- + log_k -26.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000I- + 1.000H2O = IO- + log_k -44.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+1 0E+0 0E+0 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000I- + 4.000H2O = IO4- + log_k -164.980 + delta_h 1048.639 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic 1.87334E+1 0E+0 -5.47741E+4 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 1.000e- = Mn+3 + log_k -25.510 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.551E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 5.000e- + 4.000H2O = MnO4- + log_k -127.810 + delta_h 822.710 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.63224E+1 0E+0 -4.29731E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 4.000e- + 4.000H2O = MnO4-2 + log_k -118.430 + delta_h 711.416 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic 6.20455E+0 0E+0 -3.71598E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 3.000e- + 4.000H2O = MnO4-3 + log_k -113.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+2 0E+0 0E+0 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000MoO4-2 - 4.000H2O = Mo+3 + log_k 21.760 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.176E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Ni(SeCn)+ + log_k 14.800 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Ni(SeCn)2 + log_k 28.290 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.829E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HS- = S2-2 + log_k -10.540 + delta_h 67.640 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic 1.31E+0 0E+0 -3.53308E+3 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +- 2.000e- + 2.000SO4-2 = S2O8-2 + log_k -65.380 + delta_h 473.980 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.76576E+1 0E+0 -2.47577E+4 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HS- = S3-2 + log_k -6.510 + delta_h 74.840 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic 6.60139E+0 0E+0 -3.90916E+3 0E+0 0E+0 + +6.000H+ + 2.000e- + 3.000SO3-2 - 3.000H2O = S3O6-2 + log_k 36.820 + delta_h -131.646 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.37566E+1 0E+0 6.87634E+3 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HS- = S4-2 + log_k -3.580 + delta_h 88.210 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic 1.18737E+1 0E+0 -4.60752E+3 0E+0 0E+0 + +12.000H+ + 6.000e- + 4.000SO3-2 - 6.000H2O = S4O6-2 + log_k 90.800 + delta_h -414.978 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 1.80991E+1 0E+0 2.16758E+4 0E+0 0E+0 + +- 5.000H+ - 8.000e- + 5.000HS- = S5-2 + log_k -0.870 + delta_h 102.840 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic 1.71468E+1 0E+0 -5.3717E+3 0E+0 0E+0 + +18.000H+ + 10.000e- + 5.000SO3-2 - 9.000H2O = S5O6-2 + log_k 115.390 + delta_h -592.874 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 1.15231E+1 0E+0 3.09679E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HSe- = Se2-2 + log_k -4.500 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HSe- = Se3-2 + log_k 5.240 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HSe- = Se4-2 + log_k 13.380 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.338E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = SeCn- + log_k 13.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.303E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 - 12.000H+ - 12.000e- + 2.000I- + 6.000H2O = UO2(IO3)2 + log_k -219.540 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1954E+2 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Br- + 3.000H2O = UO2BrO3+ + log_k -145.540 #92GRE/FUG + delta_h 912.300 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic 1.42879E+1 0E+0 -4.76527E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Cl- + 3.000H2O = UO2ClO3+ + log_k -145.740 #92GRE/FUG + delta_h 916.670 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic 1.48535E+1 0E+0 -4.78809E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = UO2IO3+ + log_k -109.560 #92GRE/FUG + delta_h 704.370 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic 1.38401E+1 0E+0 -3.67918E+4 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Zn(SeCn)+ + log_k 14.240 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Zn(SeCn)2 + log_k 27.730 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.773E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- + log_k -27.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.703E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 1.000e- + log_k -13.510 + delta_h 105.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 5.02359E+0 0E+0 -5.52579E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 3.000e- + log_k 85.430 + delta_h -538.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -8.89349E+0 0E+0 2.81225E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 5.000H+ - 1.000e- + 2.000H2(PO4)- + 1.000H2O + log_k -15.880 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.588E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 3.000e- + log_k 104.890 + delta_h -616.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -3.15104E+0 0E+0 3.22124E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 4.000H+ + 1.000Am+3 - 1.000e- + 2.000H2O + log_k 34.210 + delta_h -256.160 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -1.06672E+1 0E+0 1.33801E+4 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 8.000H+ + 5.000e- + 1.000AsO4-3 - 4.000H2O + log_k -52.590 + delta_h 255.180 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -7.88445E+0 0E+0 -1.3329E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 4.000H+ + 3.000e- + 1.000B(OH)4- - 4.000H2O + log_k 35.930 + delta_h -201.796 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.7691E-1 0E+0 1.05405E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 2.000e- + log_k 97.700 + delta_h -534.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 4.0072E+0 0E+0 2.79345E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = - 2.000e- + 2.000Br- + log_k 36.390 + delta_h -242.820 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.15018E+0 0E+0 1.26834E+4 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 6.000H+ + 4.000e- + 1.000CO3-2 - 3.000H2O + log_k -32.150 + delta_h 182.260 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.19466E-1 0E+0 -9.52009E+3 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 2.000e- + log_k 96.850 + delta_h -543.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.72062E+0 0E+0 2.83628E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 12.000H+ - 4.000e- + 3.000H4(SiO4) + 1.000Zr+4 + log_k -68.270 + delta_h 204.918 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -3.237E+1 0E+0 -1.07036E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -19.980 + delta_h 60.700 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -9.34583E+0 0E+0 -3.17058E+3 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- + log_k -31.750 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.175E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 2.000e- + log_k 13.620 + delta_h -75.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.19406E-1 0E+0 3.96557E+3 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 3.000e- + 1.000Cm+3 + log_k 104.310 + delta_h -615.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -3.43322E+0 0E+0 3.21236E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 2.000e- + log_k 9.740 + delta_h -57.600 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -3.51072E-1 0E+0 3.00865E+3 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 1.000H+ - 0.320e- + 1.000HSe- + log_k -9.300 + delta_h 21.316 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -5.5656E+0 0E+0 -1.11341E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 54.860 + delta_h -397.320 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -1.47474E+1 0E+0 2.07534E+4 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -23.090 + delta_h 76.500 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -9.68779E+0 0E+0 -3.99587E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 8.000H+ + 6.000e- + 1.000CrO4-2 - 4.000H2O + log_k -39.310 + delta_h 264.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic 6.99681E+0 0E+0 -1.38064E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 4.000H+ + 2.000e- + 1.000CrO4-2 - 2.000H2O + log_k -51.680 + delta_h 290.560 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -7.76148E-1 0E+0 -1.5177E+4 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 1.000e- + log_k 51.060 + delta_h -258.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.86041E+0 0E+0 1.34763E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 2.000e- + log_k -11.390 + delta_h 64.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.00248E-2 0E+0 -3.38996E+3 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 3.000e- + log_k 100.640 + delta_h -605.325 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.40823E+0 0E+0 3.16183E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 8.000H+ + 1.000e- + 4.000H2O + log_k 93.020 + delta_h -688.765 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -2.76463E+1 0E+0 3.59766E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 1.000e- + 2.000Cl- + log_k 11.220 #95SPA/BRU + delta_h -115.485 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -9.01207E+0 0E+0 6.03219E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 2.000H+ + 1.000e- + 1.000H2O + log_k 44.770 + delta_h -300.012 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -7.78977E+0 0E+0 1.56707E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000e- + 1.000SO4-2 + log_k -2.520 #95SPA/BRU + delta_h -92.864 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -1.87891E+1 0E+0 4.85062E+3 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 2.000e- + log_k 15.860 + delta_h -90.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 9.27E-2 0E+0 4.70102E+3 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.000H+ + 0.080e- + 1.000HSe- + log_k -3.400 + delta_h -9.700 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.09936E+0 0E+0 5.06666E+2 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 4.000H+ - 2.000e- + 4.000HSe- + log_k -25.590 + delta_h 22.200 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -2.17007E+1 0E+0 -1.15959E+3 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 8.000H+ - 2.000e- + 8.000HSe- + log_k -35.590 + delta_h -52.100 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -4.47175E+1 0E+0 2.72137E+3 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -17.120 + delta_h 47.300 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -8.83341E+0 0E+0 -2.47065E+3 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 61.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.132E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 2.000H+ + 2.000e- + 2.000HS- + log_k -17.230 + delta_h 19.564 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.38025E+1 0E+0 -1.0219E+3 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 4.000e- + 1.000Hf+4 + log_k 97.200 + delta_h -628.910 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.29801E+1 0E+0 3.28502E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 3.000e- + log_k 118.310 + delta_h -707.042 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.55826E+0 0E+0 3.69313E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = - 2.000e- + 2.000I- + log_k 18.120 + delta_h -113.560 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.77483E+0 0E+0 5.93164E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 1.000e- + log_k 49.490 + delta_h -252.140 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.31703E+0 0E+0 1.31702E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000e- + 1.000Li+ + log_k 51.320 + delta_h -278.470 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.53422E+0 0E+0 1.45455E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -42.760 + delta_h 136.500 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.88463E+1 0E+0 -7.12988E+3 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 3.000H+ - 1.000e- + 2.000H2O + log_k 25.270 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.527E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 2.000e- + log_k 79.780 + delta_h -467.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.03477E+0 0E+0 2.43931E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 73.530 + delta_h -421.874 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic -3.79044E-1 0E+0 2.2036E+4 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 2.000e- + log_k 39.990 + delta_h -220.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic 1.30756E+0 0E+0 1.15332E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 42.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.2E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -8.120 + delta_h -11.700 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -1.01697E+1 0E+0 6.11133E+2 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 8.000H+ + 6.000e- + 1.000MoO4-2 - 4.000H2O + log_k -19.580 + delta_h 146.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 6.05413E+0 0E+0 -7.64281E+3 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 8.000H+ + 2.000e- + 3.000MoO4-2 - 4.000H2O + log_k -63.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 4.000H+ + 2.000e- + 1.000MoO4-2 - 2.000H2O + log_k -29.880 + delta_h 162.510 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -1.40951E+0 0E+0 -8.48848E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 6.000H+ + 2.000e- + 2.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -69.910 + delta_h 385.522 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -2.36954E+0 0E+0 -2.01372E+4 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 1.000e- + log_k 45.890 + delta_h -240.340 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 3.7843E+0 0E+0 1.25538E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 6.000H+ + 1.000Nb(OH)6- + 5.000e- - 6.000H2O + log_k 41.820 + delta_h -210.685 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 4.90963E+0 0E+0 1.10048E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 2.000e- + log_k 8.020 + delta_h -55.012 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -1.61767E+0 0E+0 2.87347E+3 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 1.000H+ - 0.240e- + 1.000HSe- + log_k -12.760 + delta_h 35.689 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -6.50756E+0 0E+0 -1.86416E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 64.000H+ + 62.000e- + 8.000AsO4-3 - 32.000H2O + log_k -457.930 + delta_h 2179.308 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -7.61322E+1 0E+0 -1.13833E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 4.000H+ + 4.000e- + 2.000AsO4-3 - 2.000H2O + log_k -51.480 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.148E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 65.500 + delta_h -489.045 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -2.01769E+1 0E+0 2.55446E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 + 16.000H+ + 20.000e- + 2.000AsO4-3 - 8.000H2O + log_k -106.730 + delta_h 479.960 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -2.26447E+1 0E+0 -2.507E+4 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 8.000H+ + 7.000e- + 1.000AsO4-3 - 4.000H2O + log_k -56.240 + delta_h 270.988 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -8.76501E+0 0E+0 -1.41547E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -26.900 + delta_h 89.088 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -1.12925E+1 0E+0 -4.65338E+3 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 3.000e- + log_k 89.850 + delta_h -527.184 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.50854E+0 0E+0 2.75367E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 13.000H+ + 4.000e- + 3.000HS- + 2.000AsO4-3 - 8.000H2O + log_k -127.460 + delta_h 552.680 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -3.06348E+1 0E+0 -2.88684E+4 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 6.000H+ + 5.000e- + 1.000H2(PO4)- - 4.000H2O + log_k 33.040 + delta_h -159.280 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.13538E+0 0E+0 8.31976E+3 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 4.000e- + 1.000Pa+4 + log_k 98.750 + delta_h -620.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -9.86918E+0 0E+0 3.23848E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 2.000e- + log_k 4.250 + delta_h 0.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.41118E+0 0E+0 -4.80549E+1 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 2.000e- + log_k -33.030 + delta_h 189.889 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic 2.37076E-1 0E+0 -9.91858E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 49.600 + delta_h -296.270 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic -2.3042E+0 0E+0 1.54752E+4 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -39.270 + delta_h 96.116 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -2.24312E+1 0E+0 -5.02048E+3 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 3.000e- + log_k 101.430 + delta_h -591.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.24701E+0 0E+0 3.09113E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -44.420 + delta_h 244.804 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -1.53224E+0 0E+0 -1.2787E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -15.790 + delta_h 45.050 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -7.89759E+0 0E+0 -2.35312E+3 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 1.000H+ - 0.260e- + 1.000HS- + log_k -5.670 + delta_h 2.900 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -5.16194E+0 0E+0 -1.51477E+2 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 2.000e- + log_k 98.440 + delta_h -528.025 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 5.93413E+0 0E+0 2.75806E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000e- + 1.000Rb+ + log_k 49.760 + delta_h -251.120 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.76573E+0 0E+0 1.31169E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 7.000H+ + 3.000e- + 1.000HS- + 1.000AsO4-3 - 4.000H2O + log_k -67.060 + delta_h 310.285 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -1.27005E+1 0E+0 -1.62073E+4 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = - 1.000H+ - 2.000e- + 1.000HS- + log_k -2.140 + delta_h -16.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.99563E+0 0E+0 8.51407E+2 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 3.000H+ + 3.000e- + 1.000Sb(OH)3 - 3.000H2O + log_k -11.670 + delta_h 83.597 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic 2.97554E+0 0E+0 -4.36657E+3 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = - 1.000H+ - 2.000e- + 1.000HSe- + log_k -7.620 + delta_h 14.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -5.11475E+0 0E+0 -7.4694E+2 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 1.000H+ + 2.000e- + 1.000HSe- + log_k 37.340 + delta_h -304.900 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -1.60761E+1 0E+0 1.5926E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 4.000H+ + 4.000e- + 1.000H4(SiO4) - 4.000H2O + log_k 63.190 + delta_h -317.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 7.50095E+0 0E+0 1.66037E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 3.000e- + log_k 116.620 + delta_h -691.198 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -4.47251E+0 0E+0 3.61037E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.820 + delta_h -7.637 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic 3.48206E+0 0E+0 3.98908E+2 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.800 + delta_h -9.617 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.11518E+0 0E+0 5.0233E+2 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -30.790 + delta_h 133.883 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -7.33474E+0 0E+0 -6.99319E+3 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 2.000e- + log_k 98.790 + delta_h -550.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 2.2766E+0 0E+0 2.87755E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 + 4.000H+ + 4.000e- - 3.000H2O + log_k -25.080 + delta_h 108.232 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -6.1186E+0 0E+0 -5.65334E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 4.000e- + log_k 123.470 + delta_h -768.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -1.12003E+1 0E+0 4.01519E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 4.000e- + log_k 92.830 + delta_h -591.200 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -1.07436E+1 0E+0 3.08805E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 44.000H+ + 38.000e- + 4.000AsO4-3 - 22.000H2O + log_k -86.090 + delta_h 398.700 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.62409E+1 0E+0 -2.08255E+4 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -10.460 + delta_h 42.140 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.0774E+0 0E+0 -2.20112E+3 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 20.000H+ + 16.000e- + 2.000AsO4-3 - 10.000H2O + log_k -65.680 + delta_h 315.020 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -1.04909E+1 0E+0 -1.64546E+4 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.500H+ - 0.500e- + 2.250H2O + log_k -1.000 + delta_h -106.318 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.96261E+1 0E+0 5.55337E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.680H+ - 0.680e- + 2.340H2O + log_k 0.950 + delta_h -119.042 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.99052E+1 0E+0 6.21799E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 5.340H+ - 1.340e- + 2.670H2O + log_k 7.000 + delta_h -162.766 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -2.15153E+1 0E+0 8.50185E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -17.970 + delta_h 40.388 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -1.08943E+1 0E+0 -2.10961E+3 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 2.000e- + log_k 25.790 + delta_h -153.390 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.08274E+0 0E+0 8.01211E+3 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 4.000e- + 1.000Zr+4 + log_k 92.590 + delta_h -608.500 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -1.40145E+1 0E+0 3.17841E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 3.000e- + 1.000Cl- + 1.000Zr+4 + log_k 69.240 + delta_h -484.380 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -1.56196E+1 0E+0 2.53009E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000e- + 2.000Cl- + 1.000Zr+4 + log_k 51.650 + delta_h -399.860 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -1.84024E+1 0E+0 2.08861E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 1.000e- + 3.000Cl- + 1.000Zr+4 + log_k 40.720 + delta_h -349.640 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.05342E+1 0E+0 1.82629E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000e- + 2.000F- + 1.000Zr+4 + log_k 32.610 + delta_h -323.200 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -2.40121E+1 0E+0 1.68819E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 1.000e- + 3.000F- + 1.000Zr+4 + log_k 2.800 + delta_h -181.550 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -2.90061E+1 0E+0 9.483E+3 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O + log_k -41.050 + delta_h 257.133 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic 3.9977E+0 0E+0 -1.3431E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O + log_k -14.640 + delta_h 6.960 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.34207E+1 0E+0 -3.63546E+2 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = - 2.000e- + 2.000Cl- + log_k 45.980 + delta_h -334.160 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.25622E+1 0E+0 1.74544E+4 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 2.000H+ + 2.000e- + log_k 0.000 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 2.000H+ + 2.000e- + 0.500O2 + log_k -41.500 + delta_h 235.759 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -1.96857E-1 0E+0 -1.23145E+4 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat new file mode 100644 index 00000000..0345012f --- /dev/null +++ b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -0,0 +1,17148 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) + -dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0440 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k -85.990 +# delta_h 559.526 kJ/mol +# +# -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + -llnl_gamma 6.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + -llnl_gamma 9.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 + -llnl_gamma 5.7 + log_k -60.378 #95SIL/BID + delta_h 401.958 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 1.00423E+1 0E+0 -2.09957E+4 0E+0 0E+0 + +1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 + -llnl_gamma 11.6 + log_k -22.713 + delta_h 70.819 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -1.03056E+1 0E+0 -3.6991E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ + -llnl_gamma 4.1 + log_k -15.375 + delta_h 104.337 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 2.90403E+0 0E+0 -5.44989E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 + -llnl_gamma 5.7 + log_k -20.858 + delta_h 117.956 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic -1.92614E-1 0E+0 -6.16124E+3 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 + -llnl_gamma 3.4 + log_k -134.050 + delta_h 848.886 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic 1.46682E+1 0E+0 -4.43403E+4 0E+0 0E+0 + +4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 + -llnl_gamma 5.7 + log_k -18.770 #04CHI + delta_h 137.593 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic 5.33522E+0 0E+0 -7.18697E+3 0E+0 0E+0 + +5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 + -llnl_gamma 8.2 + log_k 9.128 + delta_h -85.176 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -5.79459E+0 0E+0 4.44902E+3 0E+0 0E+0 + +1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ + -llnl_gamma 4.1 + log_k -18.858 + delta_h 146.652 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 6.8347E+0 0E+0 -7.66013E+3 0E+0 0E+0 + +1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 + -llnl_gamma 5.7 + log_k -27.468 + delta_h 217.605 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 1.06551E+1 0E+0 -1.13663E+4 0E+0 0E+0 + +1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 + -llnl_gamma 8.2 + log_k 8.488 + delta_h -98.882 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -8.83577E+0 0E+0 5.16493E+3 0E+0 0E+0 + +1.000H2O - 0.500O2 = H2 + -llnl_gamma 3.4 + log_k -46.075 + delta_h 275.563 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic 2.20149E+0 0E+0 -1.43936E+4 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) + -llnl_gamma 3.4 + log_k -2.975 + delta_h 139.873 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 2.15297E+1 0E+0 -7.30606E+3 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 - 2.000O2 = HS- + -llnl_gamma 3.6 + log_k -138.290 + delta_h 868.772 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic 1.39121E+1 0E+0 -4.53791E+4 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- + -llnl_gamma 3.6 + log_k -90.410 + delta_h 593.532 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 1.35722E+1 0E+0 -3.10023E+4 0E+0 0E+0 + +1.000I- + 1.500O2 = IO3- + -llnl_gamma 3.6 + log_k 17.425 + delta_h -144.719 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic -7.92864E+0 0E+0 7.55919E+3 0E+0 0E+0 + +1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 + -llnl_gamma 3.4 + log_k -62.080 + delta_h 387.242 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic 5.76179E+0 0E+0 -2.0227E+4 0E+0 0E+0 + +1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 + -llnl_gamma 8.2 + log_k -17.908 + delta_h 168.720 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 1.16508E+1 0E+0 -8.81282E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 + -llnl_gamma 11.6 + log_k -11.178 + delta_h -9.620 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.28628E+1 0E+0 5.02461E+2 0E+0 0E+0 + +1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ + -llnl_gamma 4.1 + log_k -1.908 + delta_h 22.434 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic 2.02267E+0 0E+0 -1.17178E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + -llnl_gamma 3.4 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ + -llnl_gamma 4.1 + log_k 25.718 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.57175E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 + -llnl_gamma 8.2 + log_k -3.808 + delta_h 87.987 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 1.16071E+1 0E+0 -4.59585E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 + -llnl_gamma 11.6 + log_k -4.048 + delta_h -61.547 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.483E+1 0E+0 3.21479E+3 0E+0 0E+0 + +1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ + -llnl_gamma 4.1 + log_k -5.678 + delta_h 51.791 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.39579E+0 0E+0 -2.7052E+3 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 + -llnl_gamma 4.7 + log_k -133.410 + delta_h 856.296 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic 1.66064E+1 0E+0 -4.47274E+4 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 + -llnl_gamma 4.7 + log_k -118.285 + delta_h 761.149 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic 1.50624E+1 0E+0 -3.97575E+4 0E+0 0E+0 + +1.000SO4-2 - 0.500O2 = SO3-2 + -llnl_gamma 4.7 + log_k -46.615 + delta_h 272.213 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic 1.0746E+0 0E+0 -1.42187E+4 0E+0 0E+0 + +1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 + -llnl_gamma 3.4 + log_k 21.255 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1255E+1 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 - 0.500O2 = SeO3-2 + -llnl_gamma 4.7 + log_k -14.955 #05OLI/NOL + delta_h 90.273 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic 8.60128E-1 0E+0 -4.71528E+3 0E+0 0E+0 + +1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 + -llnl_gamma 11.6 + log_k 30.015 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -301.657 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -2.2833E+1 0E+0 1.57566E+4 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- + -llnl_gamma 3.6 + log_k 35.063 + delta_h -113.957 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 1.50982E+1 0E+0 5.95235E+3 0E+0 0E+0 + +1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 + -llnl_gamma 4.7 + log_k -32.298 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.22975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 + -llnl_gamma 8.2 + log_k -30.848 #92GRE/FUG + delta_h 241.982 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 1.15458E+1 0E+0 -1.26396E+4 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 + -llnl_gamma 11.6 + log_k -33.955 #92GRE/FUG + delta_h 135.903 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.01459E+1 0E+0 -7.0987E+3 0E+0 0E+0 + +1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ + -llnl_gamma 4.1 + log_k -20.018 + delta_h 133.755 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 3.41525E+0 0E+0 -6.98647E+3 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + -llnl_gamma 3.6 + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + -llnl_gamma 4.1 + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + -llnl_gamma 3.6 + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + -llnl_gamma 5.5 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + -llnl_gamma 5.5 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + -llnl_gamma 4.7 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + -llnl_gamma 3.6 + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + -llnl_gamma 5.5 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + -llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + -llnl_gamma 18.1 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + -llnl_gamma 8.2 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + -llnl_gamma 4.1 + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + -llnl_gamma 5.7 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + -llnl_gamma 4.1 + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + -llnl_gamma 3.6 + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + -llnl_gamma 4.1 + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + -llnl_gamma 6.7 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + -llnl_gamma 3.4 + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 3.6 + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + -llnl_gamma 3.4 + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + -llnl_gamma 3.6 + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + -llnl_gamma 3.6 + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + -llnl_gamma 6.7 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + -llnl_gamma 3.6 + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + -llnl_gamma 3.6 + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 + -llnl_gamma 4.7 + log_k 181.915 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.81915E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + -llnl_gamma 3.6 + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + -llnl_gamma 3.4 + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + -llnl_gamma 3.6 + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + -llnl_gamma 4.7 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + -llnl_gamma 3.6 + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + -llnl_gamma 3.4 + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + -llnl_gamma 3.6 + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + -llnl_gamma 4.7 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + -llnl_gamma 5.5 + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + -llnl_gamma 5.5 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + -llnl_gamma 5.5 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + -llnl_gamma 5.5 + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + -llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + -llnl_gamma 5.5 + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + -llnl_gamma 5.5 + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + -llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + -llnl_gamma 5.7 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + -llnl_gamma 4.1 + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + -llnl_gamma 5.5 + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + -llnl_gamma 5.5 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + -llnl_gamma 5.5 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + -llnl_gamma 5.5 + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + -llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + -llnl_gamma 5.7 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + -llnl_gamma 5.5 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + -llnl_gamma 4.1 + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + -llnl_gamma 3.4 + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + -llnl_gamma 3.6 + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + -llnl_gamma 3.4 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + -llnl_gamma 3.6 + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + -llnl_gamma 5.5 + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + -llnl_gamma 5.5 + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + -llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + -llnl_gamma 4.1 + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + -llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + -llnl_gamma 5.5 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + -llnl_gamma 5.5 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + -llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + -llnl_gamma 5.7 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + -llnl_gamma 3.4 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + -llnl_gamma 5.5 + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + -llnl_gamma 5.5 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + -llnl_gamma 4.1 + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 + -llnl_gamma 18.1 + log_k 16.398 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + -llnl_gamma 5.5 + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + -llnl_gamma 5.5 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + -llnl_gamma 5.5 + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + -llnl_gamma 5.7 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + -llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + -llnl_gamma 5.5 + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + -llnl_gamma 5.5 + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + -llnl_gamma 5.5 + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + -llnl_gamma 4.1 + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + -llnl_gamma 3.6 + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + -llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + -llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + -llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + -llnl_gamma 5.5 + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + -llnl_gamma 5.5 + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + -llnl_gamma 5.5 + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + -llnl_gamma 5.5 + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + -llnl_gamma 5.5 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + -llnl_gamma 4.1 + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + -llnl_gamma 3.6 + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + -llnl_gamma 5.7 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + -llnl_gamma 4.1 + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + -llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + -llnl_gamma 4.1 + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + -llnl_gamma 3.4 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + -llnl_gamma 3.6 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + -llnl_gamma 6.7 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + -llnl_gamma 3.6 + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + -llnl_gamma 3.4 + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + -llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + -llnl_gamma 3.4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + -llnl_gamma 6.7 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + -llnl_gamma 3.4 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + -llnl_gamma 3.6 + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + -llnl_gamma 4.7 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + -llnl_gamma 3.6 + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + -llnl_gamma 3.6 + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + -llnl_gamma 3.6 + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + -llnl_gamma 3.6 + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + -llnl_gamma 3.4 + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + -llnl_gamma 4.1 + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + -llnl_gamma 4.1 + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + -llnl_gamma 3.4 + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + -llnl_gamma 4.1 + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k 0.060 + delta_h 11.481 #kJ/mol + # Enthalpy of formation: -690.399 #kJ/mol #97SVE/SHO + -analytic 2.07138E+0 0E+0 -5.99694E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO + -llnl_gamma 3.4 + log_k -31.395 + delta_h 262.373 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 1.45707E+1 0E+0 -1.37047E+4 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + -llnl_gamma 3.4 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + -llnl_gamma 5.5 + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + -llnl_gamma 5.5 + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + -llnl_gamma 3.6 + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + -llnl_gamma 5.5 + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + -llnl_gamma 5.5 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + -llnl_gamma 4.1 + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + -llnl_gamma 4.1 + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + -llnl_gamma 3.4 + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + -llnl_gamma 5.5 + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + -llnl_gamma 5.5 + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + -llnl_gamma 5.5 + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + -llnl_gamma 5.5 + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + -llnl_gamma 5.5 + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + -llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + -llnl_gamma 5.5 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + -llnl_gamma 3.4 + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + -llnl_gamma 5.5 + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + -llnl_gamma 3.6 + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + -llnl_gamma 5.5 + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + -llnl_gamma 4.1 + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + -llnl_gamma 5.5 + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + -llnl_gamma 5.5 + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + -llnl_gamma 5.7 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + -llnl_gamma 5.7 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + -llnl_gamma 5.7 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + -llnl_gamma 5.7 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NO3- = Ca(NO3)+ + -llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NO3- = Ca(NO3)2 + -llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + -llnl_gamma 5.5 + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + -llnl_gamma 5.5 + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + -llnl_gamma 4.1 + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + -llnl_gamma 5.5 + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + -llnl_gamma 5.5 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + -llnl_gamma 3.6 + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + -llnl_gamma 5.5 + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + -llnl_gamma 3.4 + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + -llnl_gamma 3.4 + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + -llnl_gamma 3.4 + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + -llnl_gamma 5.5 + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + -llnl_gamma 3.4 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + -llnl_gamma 11.6 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + -llnl_gamma 4.1 + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + -llnl_gamma 3.4 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 #97SVE/SHO + delta_h 7.150 #kJ/mol + # Enthalpy of formation: -702.93 #kJ/mol + -analytic 9.62624E-1 0E+0 -3.7347E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 #97SVE/SHO + delta_h -5.857 #kJ/mol + # Enthalpy of formation: -883.016 #kJ/mol + -analytic -1.6661E+0 0E+0 3.05932E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + -llnl_gamma 4.1 + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + -llnl_gamma 3.4 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + -llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + -llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + -llnl_gamma 4.7 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + -llnl_gamma 3.4 + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + -llnl_gamma 4.7 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + -llnl_gamma 4.1 + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + -llnl_gamma 3.4 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + -llnl_gamma 3.6 + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + -llnl_gamma 4.7 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + -llnl_gamma 4.1 + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + -llnl_gamma 5.7 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + -llnl_gamma 5.7 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + -llnl_gamma 5.7 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + -llnl_gamma 5.7 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + -llnl_gamma 4.1 + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + -llnl_gamma 3.4 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + -llnl_gamma 4.1 + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + -llnl_gamma 3.4 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + -llnl_gamma 3.6 + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + -llnl_gamma 4.7 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + -llnl_gamma 3.4 + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + -llnl_gamma 3.4 + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ + -llnl_gamma 4.1 + log_k 58.265 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 + -llnl_gamma 3.4 + log_k 115.380 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1538E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- + -llnl_gamma 3.6 + log_k 171.875 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71875E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 + -llnl_gamma 4.7 + log_k 228.690 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2869E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + -llnl_gamma 3.4 + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + -llnl_gamma 11.6 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + -llnl_gamma 4.1 + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + -llnl_gamma 3.4 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + -llnl_gamma 3.6 + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.1 + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + -llnl_gamma 3.4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + -llnl_gamma 4.1 + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + -llnl_gamma 3.4 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + -llnl_gamma 3.6 + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + -llnl_gamma 4.7 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 + -llnl_gamma 3.4 + log_k -4.215 + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 1.21543E+0 0E+0 -1.61908E+3 0E+0 0E+0 + +1.000Cl- + 2.000O2 = ClO4- + -llnl_gamma 3.6 + log_k -15.810 + delta_h 63.248 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic -4.72944E+0 0E+0 -3.30367E+3 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + -llnl_gamma 5.5 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + -llnl_gamma 5.5 + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + -llnl_gamma 5.5 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + -llnl_gamma 4.1 + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + -llnl_gamma 3.6 + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + -llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + -llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + -llnl_gamma 5.5 + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + -llnl_gamma 5.5 + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + -llnl_gamma 5.5 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + -llnl_gamma 3.6 + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + -llnl_gamma 4.1 + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + -llnl_gamma 5.7 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + -llnl_gamma 4.1 + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + -llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + -llnl_gamma 4.1 + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + -llnl_gamma 3.4 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + -llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + -llnl_gamma 3.4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + -llnl_gamma 4.1 + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + -llnl_gamma 4.1 + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + -llnl_gamma 3.4 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + -llnl_gamma 3.6 + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + -llnl_gamma 4.7 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ + -llnl_gamma 4.1 + log_k 57.525 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7525E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + -llnl_gamma 3.4 + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + -llnl_gamma 8.2 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + -llnl_gamma 11.6 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + -llnl_gamma 3.4 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + -llnl_gamma 3.4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + -llnl_gamma 4.1 + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + -llnl_gamma 4.7 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + -llnl_gamma 4.1 + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + -llnl_gamma 5.7 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + -llnl_gamma 4.1 + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + -llnl_gamma 3.4 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + -llnl_gamma 3.6 + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + -llnl_gamma 4.7 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + -llnl_gamma 4.7 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + -llnl_gamma 6.7 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + -llnl_gamma 6.7 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + -llnl_gamma 9.6 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + -llnl_gamma 3.6 + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + -llnl_gamma 3.4 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + -llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + -llnl_gamma 11.6 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + -llnl_gamma 4.7 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + -llnl_gamma 15.9 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + -llnl_gamma 5.7 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + -llnl_gamma 4.1 + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + -llnl_gamma 3.4 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + -llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + -llnl_gamma 4.1 + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + -llnl_gamma 5.5 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + -llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + -llnl_gamma 5.5 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + -llnl_gamma 3.4 + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + -llnl_gamma 3.4 + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + -llnl_gamma 3.4 + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + -llnl_gamma 3.4 + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + -llnl_gamma 4.1 + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + -llnl_gamma 3.4 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + -llnl_gamma 3.6 + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + -llnl_gamma 3.4 + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + -llnl_gamma 5.5 + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + -llnl_gamma 5.5 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + -llnl_gamma 4.1 + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + -llnl_gamma 3.6 + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + -llnl_gamma 4.1 + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + -llnl_gamma 3.6 + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + -llnl_gamma 5.5 + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + -llnl_gamma 5.5 + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + -llnl_gamma 5.7 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + -llnl_gamma 5.7 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + -llnl_gamma 5.5 + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + -llnl_gamma 5.5 + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + -llnl_gamma 5.5 + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + -llnl_gamma 5.5 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + -llnl_gamma 3.4 + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + -llnl_gamma 6.7 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + -llnl_gamma 5.5 + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + -llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + -llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + -llnl_gamma 5.5 + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + -llnl_gamma 5.5 + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + -llnl_gamma 5.7 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + -llnl_gamma 4.1 + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + -llnl_gamma 5.7 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + -llnl_gamma 4.1 + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + -llnl_gamma 5.7 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + -llnl_gamma 4.1 + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + -llnl_gamma 3.4 + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + -llnl_gamma 4.7 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + -llnl_gamma 6.7 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + -llnl_gamma 5.5 + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + -llnl_gamma 5.5 + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + -llnl_gamma 5.5 + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + -llnl_gamma 5.5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + -llnl_gamma 5.5 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + -llnl_gamma 6.7 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + -llnl_gamma 9.6 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + -llnl_gamma 5.5 + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + -llnl_gamma 5.5 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + -llnl_gamma 5.5 + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + -llnl_gamma 5.5 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + -llnl_gamma 4.1 + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + -llnl_gamma 5.7 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + -llnl_gamma 5.7 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + -llnl_gamma 5.5 + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + -llnl_gamma 5.5 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + -llnl_gamma 5.5 + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + -llnl_gamma 5.5 + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + -llnl_gamma 5.5 + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + -llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + -llnl_gamma 5.5 + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + -llnl_gamma 5.5 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + -llnl_gamma 3.4 + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + -llnl_gamma 4.1 + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + -llnl_gamma 4.1 + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + -llnl_gamma 4.1 + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + -llnl_gamma 5.7 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + -llnl_gamma 5.7 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + -llnl_gamma 5.7 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + -llnl_gamma 5.7 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + -llnl_gamma 5.7 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + -llnl_gamma 5.5 + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + -llnl_gamma 5.5 + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + -llnl_gamma 5.5 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + -llnl_gamma 5.5 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + -llnl_gamma 5.5 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + -llnl_gamma 5.5 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + -llnl_gamma 5.5 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + -llnl_gamma 5.5 + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + -llnl_gamma 4.1 + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + -llnl_gamma 5.7 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + -llnl_gamma 3.4 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + -llnl_gamma 5.5 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + -llnl_gamma 5.5 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + -llnl_gamma 5.5 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + -llnl_gamma 5.5 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + -llnl_gamma 4.1 + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + -llnl_gamma 3.4 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + -llnl_gamma 5.5 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + -llnl_gamma 3.6 + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + -llnl_gamma 3.6 + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + -llnl_gamma 4.7 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + -llnl_gamma 5.5 + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + -llnl_gamma 5.5 + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + -llnl_gamma 5.5 + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + -llnl_gamma 5.5 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + -llnl_gamma 5.5 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + -llnl_gamma 5.5 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + -llnl_gamma 3.4 + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + -llnl_gamma 4.1 + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + -llnl_gamma 3.6 + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + -llnl_gamma 4.1 + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + -llnl_gamma 3.4 + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + -llnl_gamma 5.5 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + -llnl_gamma 5.5 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + -llnl_gamma 11.6 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + -llnl_gamma 15.9 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + -llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + -llnl_gamma 4.1 + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + -llnl_gamma 3.4 + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + -llnl_gamma 3.6 + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + -llnl_gamma 4.1 + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + -llnl_gamma 5.7 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + -llnl_gamma 3.4 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + -llnl_gamma 4.1 + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + -llnl_gamma 3.4 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + -llnl_gamma 3.6 + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + -llnl_gamma 3.6 + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + -llnl_gamma 4.1 + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + -llnl_gamma 5.7 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + -llnl_gamma 4.1 + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + -llnl_gamma 3.4 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + -llnl_gamma 4.1 + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + -llnl_gamma 4.1 + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + -llnl_gamma 5.7 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + -llnl_gamma 5.7 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + -llnl_gamma 4.1 + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + -llnl_gamma 5.7 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + -llnl_gamma 5.5 + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + -llnl_gamma 4.7 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + -llnl_gamma 4.7 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + -llnl_gamma 5.5 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + -llnl_gamma 5.5 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + -llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + -llnl_gamma 5.5 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + -llnl_gamma 5.5 + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + -llnl_gamma 6.7 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + -llnl_gamma 3.6 + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + -llnl_gamma 3.6 + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + -llnl_gamma 3.6 + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + -llnl_gamma 3.6 + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + -llnl_gamma 3.6 + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + -llnl_gamma 5.5 + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + -llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + -llnl_gamma 5.5 + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + -llnl_gamma 3.6 + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + -llnl_gamma 3.6 + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + -llnl_gamma 5.5 + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + -llnl_gamma 5.5 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + -llnl_gamma 5.5 + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + -llnl_gamma 5.5 + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + -llnl_gamma 5.5 + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + -llnl_gamma 3.4 + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + -llnl_gamma 3.4 + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + -llnl_gamma 3.4 + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + -llnl_gamma 4.7 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + -llnl_gamma 5.5 + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + -llnl_gamma 5.5 + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + -llnl_gamma 3.6 + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + -llnl_gamma 5.5 + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + -llnl_gamma 5.5 + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + -llnl_gamma 3.4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + -llnl_gamma 5.5 + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + -llnl_gamma 3.4 + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + -llnl_gamma 3.4 + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + -llnl_gamma 3.4 + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + -llnl_gamma 5.5 + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + -llnl_gamma 5.5 + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + -llnl_gamma 5.5 + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + -llnl_gamma 3.4 + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + -llnl_gamma 3.6 + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + -llnl_gamma 3.6 + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + -llnl_gamma 5.5 + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + -llnl_gamma 5.5 + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + -llnl_gamma 3.4 + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + -llnl_gamma 5.5 + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + -llnl_gamma 5.5 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + -llnl_gamma 5.5 + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + -llnl_gamma 3.6 + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + -llnl_gamma 3.6 + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000Cl- = HCl + -llnl_gamma 3.4 + log_k -0.710 #97TAG/ZOT + delta_h -12.298 #kJ/mol + # Enthalpy of formation: -179.377 #kJ/mol + -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + -llnl_gamma 4.7 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + -llnl_gamma 3.6 + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + -llnl_gamma 4.7 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + -llnl_gamma 5.5 + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- + -llnl_gamma 3.6 + log_k -17.215 + delta_h 139.777 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 7.27284E+0 0E+0 -7.30105E+3 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + -llnl_gamma 9.6 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + -llnl_gamma 8.2 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + -llnl_gamma 3.4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + -llnl_gamma 3.6 + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + -llnl_gamma 4.7 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + -llnl_gamma 3.4 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + -llnl_gamma 8.2 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + -llnl_gamma 8.2 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + -llnl_gamma 5.7 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + -llnl_gamma 8.2 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + -llnl_gamma 5.7 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + -llnl_gamma 4.1 + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + -llnl_gamma 3.4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + -llnl_gamma 8.2 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + -llnl_gamma 8.2 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + -llnl_gamma 5.7 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + -llnl_gamma 4.1 + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + -llnl_gamma 3.6 + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + -llnl_gamma 4.1 + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + -llnl_gamma 3.6 + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + -llnl_gamma 5.7 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + -llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + -llnl_gamma 3.4 + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + -llnl_gamma 6.7 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + -llnl_gamma 4.1 + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + -llnl_gamma 3.6 + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + -llnl_gamma 5.7 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + -llnl_gamma 4.1 + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + -llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + -llnl_gamma 4.1 + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- + -llnl_gamma 3.6 + log_k 24.825 + delta_h -160.886 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic -3.36098E+0 0E+0 8.40365E+3 0E+0 0E+0 + +2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- + -llnl_gamma 3.6 + log_k 16.195 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 0.500O2 = IO- + -llnl_gamma 3.6 + log_k -1.005 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.005E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 2.000O2 = IO4- + -llnl_gamma 3.6 + log_k 7.000 + delta_h -70.413 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic -5.33581E+0 0E+0 3.67792E+3 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + -llnl_gamma 5.5 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + -llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + -llnl_gamma 3.6 + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + -llnl_gamma 3.4 + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000NO3- = K(NO3) + -llnl_gamma 3.4 + log_k -0.150 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + -llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2O = K(OH) + -llnl_gamma 3.4 + log_k -14.460 #76BAE/MES + delta_h 66.438 #kJ/mol + # Enthalpy of formation: -471.532 #kJ/mol + -analytic -2.82058E+0 0E+0 -3.47029E+3 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + -llnl_gamma 6.7 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000SO4-2 = K(SO4)- + -llnl_gamma 3.6 + log_k 0.880 #97SVE/SHO + delta_h 2.949 #kJ/mol + # Enthalpy of formation: -1158.53 #kJ/mol + -analytic 1.39664E+0 0E+0 -1.54037E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + -llnl_gamma 3.4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000Cl- = KCl + -llnl_gamma 3.4 + log_k -0.500 #97MAR/SMI + delta_h 4.184 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -415.036 #kJ/mol + -analytic 2.33004E-1 0E+0 -2.18545E+2 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + -llnl_gamma 3.4 + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + -llnl_gamma 4.7 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + -llnl_gamma 3.4 + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + -llnl_gamma 5.5 + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + -llnl_gamma 5.5 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + -llnl_gamma 4.1 + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + -llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + -llnl_gamma 5.5 + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + -llnl_gamma 5.5 + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + -llnl_gamma 3.4 + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + -llnl_gamma 5.5 + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + -llnl_gamma 4.1 + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + -llnl_gamma 5.5 + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + -llnl_gamma 5.7 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + -llnl_gamma 5.7 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + -llnl_gamma 5.7 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + -llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + -llnl_gamma 4.1 + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + -llnl_gamma 5.5 + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + -llnl_gamma 5.5 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + -llnl_gamma 3.6 + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + -llnl_gamma 3.4 + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + -llnl_gamma 3.4 + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + -llnl_gamma 3.4 + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + -llnl_gamma 5.5 + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + -llnl_gamma 11.6 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + -llnl_gamma 4.1 + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + -llnl_gamma 4.1 + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + -llnl_gamma 4.1 + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + -llnl_gamma 4.1 + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + -llnl_gamma 3.4 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + -llnl_gamma 3.4 + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + -llnl_gamma 4.1 + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + -llnl_gamma 3.4 + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + -llnl_gamma 4.7 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + -llnl_gamma 4.1 + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + -llnl_gamma 3.4 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + -llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + -llnl_gamma 5.7 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + -llnl_gamma 4.1 + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + -llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + -llnl_gamma 4.1 + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + -llnl_gamma 3.4 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + -llnl_gamma 3.6 + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + -llnl_gamma 4.7 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + -llnl_gamma 3.4 + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + -llnl_gamma 3.4 + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + -llnl_gamma 4.1 + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + -llnl_gamma 3.4 + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 + -llnl_gamma 8.2 + log_k -4.013 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0125E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + -llnl_gamma 8.2 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + -llnl_gamma 4.1 + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + -llnl_gamma 4.1 + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + -llnl_gamma 4.1 + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + -llnl_gamma 3.4 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + -llnl_gamma 3.6 + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + -llnl_gamma 4.1 + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + -llnl_gamma 3.4 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + -llnl_gamma 3.6 + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + -llnl_gamma 4.7 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + -llnl_gamma 6.7 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + -llnl_gamma 9.6 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + -llnl_gamma 4.1 + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- + -llnl_gamma 3.6 + log_k -20.323 + delta_h 123.303 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.27914E+0 0E+0 -6.44053E+3 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 + -llnl_gamma 4.7 + log_k -32.440 + delta_h 151.890 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic -5.83005E+0 0E+0 -7.93376E+3 0E+0 0E+0 + +1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 + -llnl_gamma 6.7 + log_k -48.508 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.85075E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 + -llnl_gamma 8.2 + log_k -42.733 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.27325E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + -llnl_gamma 9.6 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + -llnl_gamma 4.1 + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + -llnl_gamma 6.7 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + -llnl_gamma 9.6 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + -llnl_gamma 13.4 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + -llnl_gamma 18.1 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + -llnl_gamma 4.1 + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + -llnl_gamma 3.6 + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + -llnl_gamma 5.5 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + -llnl_gamma 3.4 + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + -llnl_gamma 5.5 + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + -llnl_gamma 3.6 + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + -llnl_gamma 3.4 + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000NO3- = Na(NO3) + -llnl_gamma 3.4 + log_k -0.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + -llnl_gamma 5.5 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2O = Na(OH) + -llnl_gamma 3.4 + log_k -14.750 #95pok/hel + delta_h 53.395 #kJ/mol + # Enthalpy of formation: -472.774 #kJ/mol + -analytic -5.39561E+0 0E+0 -2.78901E+3 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + -llnl_gamma 3.6 + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +1.000Na+ + 1.000SO4-2 = Na(SO4)- + -llnl_gamma 3.6 + log_k 0.940 #99cap/hef + delta_h -2.810 #kJ/mol + # Enthalpy of formation: -1152.49 #kJ/mol + -analytic 4.4771E-1 0E+0 1.46776E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + -llnl_gamma 3.4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + -llnl_gamma 3.4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000Cl- = NaCl + -llnl_gamma 3.4 + log_k -0.500 #04smi/mar + delta_h 2.000 #kJ/mol #04SMI/MAR + # Enthalpy of formation: -405.42 #kJ/mol + -analytic -1.49616E-1 0E+0 -1.04467E+2 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + -llnl_gamma 3.4 + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + -llnl_gamma 3.4 + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + -llnl_gamma 4.7 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + -llnl_gamma 5.7 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + -llnl_gamma 4.1 + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + -llnl_gamma 3.4 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + -llnl_gamma 4.7 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + -llnl_gamma 5.5 + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + -llnl_gamma 5.5 + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + -llnl_gamma 5.5 + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + -llnl_gamma 5.5 + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + -llnl_gamma 5.5 + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + -llnl_gamma 3.4 + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + -llnl_gamma 4.7 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + -llnl_gamma 5.5 + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + -llnl_gamma 5.5 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + -llnl_gamma 4.7 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + -llnl_gamma 6.7 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + -llnl_gamma 5.5 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + -llnl_gamma 5.5 + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + -llnl_gamma 4.1 + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + -llnl_gamma 5.5 + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + -llnl_gamma 5.5 + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + -llnl_gamma 5.5 + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + -llnl_gamma 3.4 + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + -llnl_gamma 3.4 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + -llnl_gamma 5.5 + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + -llnl_gamma 5.5 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + -llnl_gamma 5.7 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + -llnl_gamma 5.7 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + -llnl_gamma 5.7 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + -llnl_gamma 5.7 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + -llnl_gamma 4.1 + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + -llnl_gamma 3.4 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + -llnl_gamma 5.5 + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + -llnl_gamma 5.5 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + -llnl_gamma 4.1 + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + -llnl_gamma 3.4 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + -llnl_gamma 4.7 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + -llnl_gamma 5.5 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + -llnl_gamma 3.6 + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + -llnl_gamma 5.5 + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + -llnl_gamma 5.5 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + -llnl_gamma 5.5 + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + -llnl_gamma 3.4 + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + -llnl_gamma 3.4 + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + -llnl_gamma 4.1 + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + -llnl_gamma 3.4 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + -llnl_gamma 3.6 + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ + -llnl_gamma 4.1 + log_k 57.795 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7795E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 + -llnl_gamma 3.4 + log_k 114.280 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1428E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + -llnl_gamma 3.4 + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + -llnl_gamma 8.2 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + -llnl_gamma 11.6 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + -llnl_gamma 4.1 + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + -llnl_gamma 4.1 + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + -llnl_gamma 3.4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + -llnl_gamma 3.6 + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + -llnl_gamma 5.5 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + -llnl_gamma 3.6 + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + -llnl_gamma 4.1 + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + -llnl_gamma 6.7 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + -llnl_gamma 9.6 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + -llnl_gamma 18.1 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + -llnl_gamma 5.5 + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + -llnl_gamma 5.5 + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + -llnl_gamma 3.6 + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + -llnl_gamma 8.2 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + -llnl_gamma 5.5 + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + -llnl_gamma 5.5 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + -llnl_gamma 5.7 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + -llnl_gamma 8.2 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + -llnl_gamma 4.7 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + -llnl_gamma 4.1 + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + -llnl_gamma 5.7 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + -llnl_gamma 3.4 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + -llnl_gamma 4.1 + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + -llnl_gamma 3.4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + -llnl_gamma 4.7 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + -llnl_gamma 5.5 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + -llnl_gamma 5.5 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + -llnl_gamma 5.5 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + -llnl_gamma 4.1 + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + -llnl_gamma 5.7 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + -llnl_gamma 3.4 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + -llnl_gamma 3.6 + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + -llnl_gamma 8.2 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + -llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + -llnl_gamma 8.2 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + -llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + -llnl_gamma 4.1 + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + -llnl_gamma 3.4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + -llnl_gamma 4.1 + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + -llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + -llnl_gamma 5.5 + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + -llnl_gamma 5.5 + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + -llnl_gamma 5.5 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + -llnl_gamma 3.4 + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + -llnl_gamma 4.7 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + -llnl_gamma 3.6 + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + -llnl_gamma 6.7 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + -llnl_gamma 9.6 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + -llnl_gamma 5.5 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + -llnl_gamma 5.5 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + -llnl_gamma 5.5 + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + -llnl_gamma 5.5 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + -llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + -llnl_gamma 3.4 + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + -llnl_gamma 4.7 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + -llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + -llnl_gamma 5.5 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + -llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + -llnl_gamma 5.5 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + -llnl_gamma 4.1 + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + -llnl_gamma 3.4 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + -llnl_gamma 3.6 + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + -llnl_gamma 5.5 + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + -llnl_gamma 5.5 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + -llnl_gamma 3.4 + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + -llnl_gamma 3.6 + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + -llnl_gamma 3.4 + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + -llnl_gamma 4.1 + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + -llnl_gamma 3.4 + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + -llnl_gamma 4.1 + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + -llnl_gamma 3.4 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + -llnl_gamma 4.1 + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + -llnl_gamma 3.6 + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + -llnl_gamma 3.4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + -llnl_gamma 3.6 + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + -llnl_gamma 6.7 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + -llnl_gamma 8.2 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + -llnl_gamma 5.7 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + -llnl_gamma 4.1 + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + -llnl_gamma 5.7 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + -llnl_gamma 4.1 + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + -llnl_gamma 3.6 + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + -llnl_gamma 6.7 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + -llnl_gamma 3.4 + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + -llnl_gamma 3.6 + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + -llnl_gamma 4.1 + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + -llnl_gamma 3.6 + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + -llnl_gamma 3.4 + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + -llnl_gamma 4.7 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + -llnl_gamma 4.1 + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + -llnl_gamma 3.4 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + -llnl_gamma 4.1 + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + -llnl_gamma 3.4 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + -llnl_gamma 3.6 + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + -llnl_gamma 4.7 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + -llnl_gamma 3.4 + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + -llnl_gamma 3.4 + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + -llnl_gamma 8.2 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + -llnl_gamma 11.6 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + -llnl_gamma 11.6 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + -llnl_gamma 4.1 + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + -llnl_gamma 3.4 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + -llnl_gamma 3.6 + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + -llnl_gamma 4.1 + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + -llnl_gamma 3.4 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + -llnl_gamma 3.4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + -llnl_gamma 4.1 + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + -llnl_gamma 3.4 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + -llnl_gamma 3.6 + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + -llnl_gamma 4.7 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + -llnl_gamma 4.7 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + -llnl_gamma 3.4 + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + -llnl_gamma 4.7 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + -llnl_gamma 5.7 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + -llnl_gamma 5.7 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + -llnl_gamma 5.7 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + -llnl_gamma 5.7 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + -llnl_gamma 4.1 + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + -llnl_gamma 3.4 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + -llnl_gamma 3.6 + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + -llnl_gamma 4.7 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + -llnl_gamma 3.4 + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + -llnl_gamma 4.1 + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + -llnl_gamma 3.4 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + -llnl_gamma 3.6 + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + -llnl_gamma 4.7 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + -llnl_gamma 4.1 + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + -llnl_gamma 3.4 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + -llnl_gamma 4.7 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + -llnl_gamma 3.6 + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + -llnl_gamma 4.7 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + -llnl_gamma 4.1 + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + -llnl_gamma 3.4 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + -llnl_gamma 3.6 + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + -llnl_gamma 4.7 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + -llnl_gamma 5.5 + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + -llnl_gamma 5.5 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + -llnl_gamma 5.5 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + -llnl_gamma 4.1 + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + -llnl_gamma 4.7 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + -llnl_gamma 3.6 + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + -llnl_gamma 6.7 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + -llnl_gamma 9.6 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + -llnl_gamma 18.1 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + -llnl_gamma 5.5 + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + -llnl_gamma 5.5 + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + -llnl_gamma 5.5 + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + -llnl_gamma 4.1 + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + -llnl_gamma 3.6 + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + -llnl_gamma 8.2 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + -llnl_gamma 5.5 + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + -llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + -llnl_gamma 5.7 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + -llnl_gamma 8.2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + -llnl_gamma 4.1 + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + -llnl_gamma 5.7 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + -llnl_gamma 3.4 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + -llnl_gamma 4.1 + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + -llnl_gamma 3.4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + -llnl_gamma 5.5 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + -llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + -llnl_gamma 5.5 + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + -llnl_gamma 5.5 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + -llnl_gamma 5.5 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + -llnl_gamma 4.1 + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + -llnl_gamma 5.7 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + -llnl_gamma 3.4 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + -llnl_gamma 3.6 + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + -llnl_gamma 8.2 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + -llnl_gamma 8.2 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + -llnl_gamma 8.2 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + -llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + -llnl_gamma 4.1 + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + -llnl_gamma 11.6 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + -llnl_gamma 5.7 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + -llnl_gamma 8.2 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + -llnl_gamma 5.5 + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + -llnl_gamma 5.5 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + -llnl_gamma 5.5 + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + -llnl_gamma 3.4 + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + -llnl_gamma 18.1 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + -llnl_gamma 3.6 + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + -llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + -llnl_gamma 4.1 + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + -llnl_gamma 3.4 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + -llnl_gamma 4.1 + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + -llnl_gamma 5.5 + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + -llnl_gamma 5.5 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + -llnl_gamma 5.5 + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + -llnl_gamma 3.4 + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + -llnl_gamma 3.6 + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + -llnl_gamma 3.6 + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + -llnl_gamma 4.1 + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + -llnl_gamma 3.4 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + -llnl_gamma 3.4 + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + -llnl_gamma 4.1 + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + -llnl_gamma 3.4 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + -llnl_gamma 3.6 + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + -llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + -llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + -llnl_gamma 5.5 + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + -llnl_gamma 3.4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + -llnl_gamma 3.4 + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + -llnl_gamma 4.1 + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + -llnl_gamma 4.1 + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + -llnl_gamma 3.4 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + -llnl_gamma 3.4 + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + -llnl_gamma 4.1 + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + -llnl_gamma 3.4 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + -llnl_gamma 4.1 + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + -llnl_gamma 3.4 + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + -llnl_gamma 4.7 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +2.000HS- - 1.000H2O + 0.500O2 = S2-2 + -llnl_gamma 4.7 + log_k 32.455 + delta_h -212.123 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic -4.7073E+0 0E+0 1.10799E+4 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + -llnl_gamma 4.7 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 + -llnl_gamma 4.7 + log_k -22.385 + delta_h 194.217 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.16403E+1 0E+0 -1.01446E+4 0E+0 0E+0 + +1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 + -llnl_gamma 4.7 + log_k 79.480 + delta_h -484.686 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic -5.43322E+0 0E+0 2.53169E+4 0E+0 0E+0 + +4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 + -llnl_gamma 4.7 + log_k -6.175 + delta_h 148.117 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.97739E+1 0E+0 -7.73668E+3 0E+0 0E+0 + +2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 + -llnl_gamma 4.7 + log_k 125.405 + delta_h -751.079 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic -6.1782E+0 0E+0 3.92315E+4 0E+0 0E+0 + +6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 + -llnl_gamma 4.7 + log_k -38.185 + delta_h 424.311 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 3.6151E+1 0E+0 -2.21633E+4 0E+0 0E+0 + +3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 + -llnl_gamma 4.7 + log_k 171.110 + delta_h -1016.212 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic -6.92244E+0 0E+0 5.30804E+4 0E+0 0E+0 + +8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 + -llnl_gamma 4.7 + log_k -99.585 + delta_h 805.941 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 4.16096E+1 0E+0 -4.20972E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + -llnl_gamma 5.7 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + -llnl_gamma 4.1 + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + -llnl_gamma 4.1 + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + -llnl_gamma 3.6 + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + -llnl_gamma 3.6 + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + -llnl_gamma 8.2 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + -llnl_gamma 9.6 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + -llnl_gamma 13.4 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + -llnl_gamma 18.1 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + -llnl_gamma 23.7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + -llnl_gamma 3.4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + -llnl_gamma 3.6 + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + -llnl_gamma 4.7 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + -llnl_gamma 5.7 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + -llnl_gamma 4.1 + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + -llnl_gamma 5.7 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + -llnl_gamma 4.1 + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + -llnl_gamma 3.4 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + -llnl_gamma 4.7 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 + -llnl_gamma 4.7 + log_k 38.495 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8495E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 + -llnl_gamma 4.7 + log_k 91.230 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.123E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 + -llnl_gamma 4.7 + log_k 142.365 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.42365E+2 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- + -llnl_gamma 3.6 + log_k 56.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6025E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + -llnl_gamma 3.6 + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + -llnl_gamma 4.7 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + -llnl_gamma 6.7 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + -llnl_gamma 6.7 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + -llnl_gamma 4.7 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + -llnl_gamma 9.6 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + -llnl_gamma 9.6 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + -llnl_gamma 18.1 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + -llnl_gamma 4.1 + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + -llnl_gamma 3.6 + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + -llnl_gamma 4.1 + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + -llnl_gamma 3.6 + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + -llnl_gamma 5.7 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + -llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + -llnl_gamma 3.4 + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + -llnl_gamma 6.7 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + -llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + -llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + -llnl_gamma 5.7 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + -llnl_gamma 5.7 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + -llnl_gamma 5.7 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + -llnl_gamma 4.1 + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + -llnl_gamma 5.5 + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + -llnl_gamma 5.5 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + -llnl_gamma 5.5 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + -llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + -llnl_gamma 5.5 + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + -llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + -llnl_gamma 4.1 + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + -llnl_gamma 3.4 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + -llnl_gamma 3.6 + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + -llnl_gamma 3.4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + -llnl_gamma 3.6 + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + -llnl_gamma 4.7 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + -llnl_gamma 3.4 + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + -llnl_gamma 5.5 + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + -llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + -llnl_gamma 5.5 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + -llnl_gamma 3.4 + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + -llnl_gamma 5.7 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + -llnl_gamma 4.1 + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + -llnl_gamma 3.4 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + -llnl_gamma 3.6 + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + -llnl_gamma 4.1 + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + -llnl_gamma 3.4 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + -llnl_gamma 3.6 + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + -llnl_gamma 4.7 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + -llnl_gamma 4.1 + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + -llnl_gamma 3.4 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + -llnl_gamma 3.6 + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + -llnl_gamma 3.4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + -llnl_gamma 4.1 + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + -llnl_gamma 3.4 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + -llnl_gamma 3.6 + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + -llnl_gamma 3.4 + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + -llnl_gamma 5.5 + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + -llnl_gamma 5.5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + -llnl_gamma 5.5 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + -llnl_gamma 4.1 + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + -llnl_gamma 3.4 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + -llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + -llnl_gamma 4.1 + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + -llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + -llnl_gamma 5.5 + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + -llnl_gamma 5.5 + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + -llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + -llnl_gamma 3.4 + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + -llnl_gamma 4.1 + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + -llnl_gamma 3.4 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + -llnl_gamma 5.7 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + -llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + -llnl_gamma 3.4 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + -llnl_gamma 5.5 + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + -llnl_gamma 4.1 + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + -llnl_gamma 5.5 + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + -llnl_gamma 5.5 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + -llnl_gamma 3.6 + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + -llnl_gamma 3.4 + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + -llnl_gamma 3.4 + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + -llnl_gamma 5.5 + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + -llnl_gamma 4.1 + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + -llnl_gamma 4.1 + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + -llnl_gamma 4.1 + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + -llnl_gamma 3.4 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + -llnl_gamma 4.1 + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + -llnl_gamma 3.4 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + -llnl_gamma 3.4 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + -llnl_gamma 3.6 + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + -llnl_gamma 5.5 + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + -llnl_gamma 5.5 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + -llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + -llnl_gamma 4.1 + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + -llnl_gamma 5.5 + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + -llnl_gamma 5.5 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + -llnl_gamma 5.7 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + -llnl_gamma 5.5 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + -llnl_gamma 5.5 + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + -llnl_gamma 5.5 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + -llnl_gamma 5.5 + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + -llnl_gamma 18.1 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + -llnl_gamma 5.5 + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + -llnl_gamma 5.5 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + -llnl_gamma 5.5 + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + -llnl_gamma 8.2 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + -llnl_gamma 5.7 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + -llnl_gamma 8.2 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + -llnl_gamma 11.6 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + -llnl_gamma 5.5 + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + -llnl_gamma 5.5 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + -llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + -llnl_gamma 5.5 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + -llnl_gamma 5.5 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + -llnl_gamma 5.5 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + -llnl_gamma 8.2 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + -llnl_gamma 5.5 + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + -llnl_gamma 13.4 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + -llnl_gamma 5.5 + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + -llnl_gamma 5.5 + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + -llnl_gamma 8.2 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + -llnl_gamma 3.4 + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + -llnl_gamma 4.7 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + -llnl_gamma 5.5 + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + -llnl_gamma 5.7 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + -llnl_gamma 3.6 + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + -llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + -llnl_gamma 5.5 + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + -llnl_gamma 4.1 + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + -llnl_gamma 3.4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + -llnl_gamma 4.7 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + -llnl_gamma 5.5 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + -llnl_gamma 5.5 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + -llnl_gamma 5.5 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + -llnl_gamma 5.5 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + -llnl_gamma 5.7 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + -llnl_gamma 3.4 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + -llnl_gamma 4.7 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + -llnl_gamma 5.5 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + -llnl_gamma 5.5 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + -llnl_gamma 5.5 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + -llnl_gamma 21.1 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + -llnl_gamma 15.9 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + -llnl_gamma 5.5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + -llnl_gamma 11.6 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + -llnl_gamma 34.2 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + -llnl_gamma 51.0 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + -llnl_gamma 42.1 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + -llnl_gamma 8.2 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + -llnl_gamma 8.2 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + -llnl_gamma 5.7 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + -llnl_gamma 4.1 + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + -llnl_gamma 3.4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + -llnl_gamma 5.5 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + -llnl_gamma 9.6 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + -llnl_gamma 18.1 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + -llnl_gamma 5.5 + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + -llnl_gamma 8.2 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + -llnl_gamma 5.5 + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + -llnl_gamma 5.5 + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + -llnl_gamma 8.2 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + -llnl_gamma 5.5 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + -llnl_gamma 5.7 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + -llnl_gamma 4.1 + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + -llnl_gamma 3.4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + -llnl_gamma 5.5 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + -llnl_gamma 5.5 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + -llnl_gamma 5.7 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + -llnl_gamma 3.4 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + -llnl_gamma 8.2 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + -llnl_gamma 8.2 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + -llnl_gamma 8.2 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + -llnl_gamma 5.7 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + -llnl_gamma 4.1 + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + -llnl_gamma 3.4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + -llnl_gamma 3.6 + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + -llnl_gamma 4.7 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + -llnl_gamma 8.2 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + -llnl_gamma 5.5 + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + -llnl_gamma 5.5 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + -llnl_gamma 5.5 + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + -llnl_gamma 3.4 + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + -llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + -llnl_gamma 5.5 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + -llnl_gamma 4.1 + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + -llnl_gamma 3.4 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.1 + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + -llnl_gamma 4.1 + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + -llnl_gamma 3.4 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + -llnl_gamma 5.7 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + -llnl_gamma 3.4 + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + -llnl_gamma 5.5 + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + -llnl_gamma 5.5 + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + -llnl_gamma 5.5 + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + -llnl_gamma 5.5 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + -llnl_gamma 5.5 + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + -llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + -llnl_gamma 3.4 + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 + -llnl_gamma 3.4 + log_k 38.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.843E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + -llnl_gamma 4.1 + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + -llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + -llnl_gamma 5.5 + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + -llnl_gamma 4.1 + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + -llnl_gamma 3.4 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + -llnl_gamma 3.6 + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + -llnl_gamma 5.5 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + -llnl_gamma 4.7 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + -llnl_gamma 5.5 + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + -llnl_gamma 5.5 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + -llnl_gamma 5.5 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + -llnl_gamma 3.6 + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + -llnl_gamma 5.5 + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + -llnl_gamma 3.4 + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + -llnl_gamma 3.4 + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + -llnl_gamma 3.4 + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + -llnl_gamma 9.6 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + -llnl_gamma 3.4 + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + -llnl_gamma 4.7 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + -llnl_gamma 5.5 + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + -llnl_gamma 4.1 + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ + -llnl_gamma 4.1 + log_k -16.555 #92GRE/FUG + delta_h 73.011 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic -3.76404E+0 0E+0 -3.81362E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + -llnl_gamma 4.1 + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + -llnl_gamma 3.4 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ + -llnl_gamma 4.1 + log_k -16.755 #92GRE/FUG + delta_h 77.381 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic -3.19845E+0 0E+0 -4.04189E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + -llnl_gamma 4.1 + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + -llnl_gamma 3.4 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + -llnl_gamma 3.6 + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + -llnl_gamma 4.7 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ + -llnl_gamma 4.1 + log_k 19.425 #92GRE/FUG + delta_h -134.919 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic -4.21176E+0 0E+0 7.0473E+3 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + -llnl_gamma 4.1 + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + -llnl_gamma 5.5 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ + -llnl_gamma 4.1 + log_k 57.235 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 + -llnl_gamma 3.4 + log_k 113.720 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1372E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + -llnl_gamma 3.4 + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + -llnl_gamma 9.6 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + -llnl_gamma 8.2 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + -llnl_gamma 5.7 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + -llnl_gamma 3.4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + -llnl_gamma 4.7 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + -llnl_gamma 3.4 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + -llnl_gamma 4.7 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + -llnl_gamma 34.2 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + -llnl_gamma 4.1 + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + -llnl_gamma 3.4 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + -llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + -llnl_gamma 5.7 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + -llnl_gamma 8.2 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + -llnl_gamma 5.7 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + -llnl_gamma 4.1 + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + -llnl_gamma 3.4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + -llnl_gamma 3.6 + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + -llnl_gamma 4.7 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + -llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + -llnl_gamma 5.7 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -70.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.0025E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 7.988 + delta_h -34.092 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 2.01493E+0 0E+0 1.78072E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 149.923 + delta_h -958.045 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -1.79194E+1 0E+0 5.00421E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 + log_k -37.378 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.73775E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 169.383 + delta_h -1036.345 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -1.2177E+1 0E+0 5.4132E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 + log_k 12.713 + delta_h -116.279 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -7.65859E+0 0E+0 6.07364E+3 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 + log_k 54.898 + delta_h -444.228 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.29277E+1 0E+0 2.32036E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 + log_k 100.423 + delta_h -621.441 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -8.44904E+0 0E+0 3.24601E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 140.695 + delta_h -814.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.0101E+0 0E+0 4.25475E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = 2.000Br- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -6.605 + delta_h 36.943 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.32874E-1 0E+0 -1.92966E+3 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 + log_k 53.840 + delta_h -377.266 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.22541E+1 0E+0 1.97059E+4 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 139.845 + delta_h -822.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.29668E+0 0E+0 4.29758E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 + log_k -154.260 + delta_h 764.444 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -2.03354E+1 0E+0 -3.99296E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -62.975 + delta_h 340.463 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -3.32853E+0 0E+0 -1.77836E+4 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 + log_k -117.740 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.1774E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 56.615 + delta_h -355.683 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.6979E+0 0E+0 1.85786E+4 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 168.803 + delta_h -1034.645 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -1.24592E+1 0E+0 5.40432E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 52.735 + delta_h -337.363 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -6.36837E+0 0E+0 1.76217E+4 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 + log_k -16.179 + delta_h 66.078 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -4.60283E+0 0E+0 -3.45149E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 11.865 + delta_h -117.557 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -8.73007E+0 0E+0 6.14042E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -66.085 + delta_h 356.263 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -3.67049E+0 0E+0 -1.86089E+4 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 + log_k 89.675 + delta_h -574.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic -1.10551E+1 0E+0 3.00327E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 + log_k -8.685 + delta_h 10.797 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -6.79345E+0 0E+0 -5.63966E+2 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.558 + delta_h -397.882 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.85176E+0 0E+0 2.07828E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 31.605 + delta_h -214.863 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -6.03733E+0 0E+0 1.12231E+4 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.133 + delta_h -1024.970 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.44342E+1 0E+0 5.35378E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 + log_k 114.518 + delta_h -828.647 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -3.06549E+1 0E+0 4.32832E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 + log_k 32.718 #95SPA/BRU + delta_h -255.367 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -1.20207E+1 0E+0 1.33387E+4 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 + log_k 66.268 + delta_h -439.894 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -1.07984E+1 0E+0 2.29772E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 18.978 #95SPA/BRU + delta_h -232.746 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -2.17977E+1 0E+0 1.21571E+4 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 58.855 + delta_h -369.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -5.9246E+0 0E+0 1.9314E+4 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 + log_k -1.680 + delta_h -20.891 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.34006E+0 0E+0 1.09119E+3 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 + log_k -68.585 + delta_h 301.963 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -1.56834E+1 0E+0 -1.57726E+4 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 + log_k -78.585 + delta_h 227.663 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -3.87002E+1 0E+0 -1.18916E+4 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -60.115 + delta_h 327.063 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -2.81611E+0 0E+0 -1.70837E+4 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 18.325 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 + log_k 25.765 + delta_h -260.199 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.98198E+1 0E+0 1.35911E+4 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 183.190 + delta_h -1188.436 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -2.50147E+1 0E+0 6.20762E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 182.803 + delta_h -1126.687 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.45842E+1 0E+0 5.88508E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = 2.000I- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -24.875 + delta_h 166.203 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.24247E+0 0E+0 -8.68137E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 70.988 + delta_h -392.022 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.30838E+0 0E+0 2.04767E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000Li+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.818 + delta_h -418.352 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.74429E-1 0E+0 2.1852E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -85.755 + delta_h 416.263 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.2829E+1 0E+0 -2.17429E+4 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 + log_k 3.773 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7725E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 122.775 + delta_h -746.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -8.05207E+0 0E+0 3.90061E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 30.535 + delta_h -142.111 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic 5.63826E+0 0E+0 7.42296E+3 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 82.985 + delta_h -500.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic -4.70974E+0 0E+0 2.61462E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k -0.995 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.95E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -51.115 + delta_h 268.063 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -4.15245E+0 0E+0 -1.40019E+4 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 + log_k 109.405 + delta_h -692.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.19978E+1 0E+0 3.61962E+4 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -20.565 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.0565E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 + log_k 13.115 + delta_h -117.253 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -7.42681E+0 0E+0 6.12454E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -26.915 + delta_h 105.759 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -8.38685E+0 0E+0 -5.52417E+3 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 67.388 + delta_h -380.222 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 7.7565E-1 0E+0 1.98603E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 + log_k 149.308 + delta_h -910.093 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.01336E+1 0E+0 4.75374E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 51.015 + delta_h -334.775 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -7.63498E+0 0E+0 1.74865E+4 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 + log_k -17.919 + delta_h 69.261 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -5.78549E+0 0E+0 -3.61773E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 + log_k 874.915 + delta_h -6493.345 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -2.62669E+2 0E+0 3.39171E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 + log_k 34.510 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.451E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 22.505 + delta_h -209.282 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -1.41596E+1 0E+0 1.09315E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 + log_k 323.220 + delta_h -2317.670 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -8.28178E+1 0E+0 1.2106E+5 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 + log_k 94.243 + delta_h -708.183 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -2.98256E+1 0E+0 3.69909E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -69.895 + delta_h 368.851 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -5.27517E+0 0E+0 -1.92664E+4 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 154.343 + delta_h -946.829 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.15345E+1 0E+0 4.94562E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 + log_k -41.470 + delta_h -6.846 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -4.26694E+1 0E+0 3.57591E+2 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 + log_k 140.528 + delta_h -858.688 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -9.90787E+0 0E+0 4.48523E+4 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 184.740 + delta_h -1179.526 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -2.19038E+1 0E+0 6.16108E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.245 + delta_h -278.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.60612E+0 0E+0 1.4565E+4 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 9.965 + delta_h -89.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic -5.78023E+0 0E+0 4.69444E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k 6.605 + delta_h -16.507 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic 3.7131E+0 0E+0 8.62219E+2 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -82.265 + delta_h 375.879 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -1.64139E+1 0E+0 -1.96335E+4 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.923 + delta_h -1011.435 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.1273E+1 0E+0 5.28308E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 192.053 + delta_h -1293.893 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -3.46274E+1 0E+0 6.75846E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -58.785 + delta_h 324.813 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -1.88029E+0 0E+0 -1.69661E+4 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 + log_k -11.259 + delta_h 39.269 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -4.37969E+0 0E+0 -2.05117E+3 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.435 + delta_h -807.788 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -8.31751E-2 0E+0 4.21936E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 71.258 + delta_h -391.002 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.75708E+0 0E+0 2.04234E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 + log_k -2.568 + delta_h -109.360 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -2.17264E+1 0E+0 5.71224E+3 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 + log_k -45.135 + delta_h 263.463 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.02167E+0 0E+0 -1.37616E+4 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 + log_k 52.823 + delta_h -336.048 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic -6.05041E+0 0E+0 1.7553E+4 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -50.615 + delta_h 294.063 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 9.02551E-1 0E+0 -1.536E+4 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 + log_k 80.335 + delta_h -584.663 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -2.20934E+1 0E+0 3.0539E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 + log_k 149.180 + delta_h -877.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.53366E+0 0E+0 4.58297E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 181.113 + delta_h -1110.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.34985E+1 0E+0 5.80233E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.815 + delta_h -287.400 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic -2.53524E+0 0E+0 1.50119E+4 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.795 + delta_h -289.380 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.90213E+0 0E+0 1.51153E+4 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -73.785 + delta_h 413.646 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -1.31744E+0 0E+0 -2.16062E+4 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.785 + delta_h -830.663 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -3.7407E+0 0E+0 4.33885E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 + log_k 60.910 + delta_h -451.294 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -1.81532E+1 0E+0 2.35727E+4 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 209.460 + delta_h -1328.226 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.32349E+1 0E+0 6.9378E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.820 + delta_h -1150.726 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.27782E+1 0E+0 6.01065E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 6.000H+ + 4.000AsO4-3 - 3.000H2O - 9.500O2 + log_k 730.815 + delta_h -4916.797 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.3057E+2 0E+0 2.56822E+5 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 226.013 + delta_h -1496.557 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.61726E+1 0E+0 7.81705E+4 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 4.000H+ + 2.000AsO4-3 - 2.000H2O - 4.000O2 + log_k 278.280 + delta_h -1923.084 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -5.86294E+1 0E+0 1.0045E+5 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 + log_k -11.749 + delta_h -36.377 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.81218E+1 0E+0 1.90011E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 + log_k -13.668 + delta_h -23.923 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.78593E+1 0E+0 1.24956E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 + log_k -21.807 + delta_h 24.675 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -1.74837E+1 0E+0 -1.28887E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -60.965 + delta_h 320.151 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -4.87703E+0 0E+0 -1.67226E+4 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 68.785 + delta_h -433.153 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -7.10004E+0 0E+0 2.26251E+4 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.580 + delta_h -1168.026 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -2.60491E+1 0E+0 6.10102E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 133.733 + delta_h -904.025 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -2.46456E+1 0E+0 4.72204E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 94.645 + delta_h -679.623 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -2.44197E+1 0E+0 3.54991E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 62.218 + delta_h -489.522 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.35429E+1 0E+0 2.55695E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 75.605 + delta_h -602.963 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -3.00294E+1 0E+0 3.14949E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 24.298 + delta_h -321.432 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -3.20148E+1 0E+0 1.67895E+4 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 + log_k 130.930 + delta_h -861.919 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic -2.00715E+1 0E+0 4.50211E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 + log_k 28.355 + delta_h -272.803 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.9438E+1 0E+0 1.42495E+4 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 + log_k 2.985 + delta_h -54.397 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.54493E+0 0E+0 2.84135E+3 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 1.000H2O - 0.500O2 + log_k 42.995 + delta_h -279.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.0173E+0 0E+0 1.4613E+4 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 1.000H2O + log_k 1.495 + delta_h -44.004 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -6.21416E+0 0E+0 2.29849E+3 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat new file mode 100644 index 00000000..f54b5211 --- /dev/null +++ b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat @@ -0,0 +1,12965 @@ +# PHREEQC database +# Base de Donnee Thermoddem_MAJ2020 +# Version V1.10 +# BDD Date : 12/15/2020 5:30:25 AM +# Converted on 12/15/2020 5:30:59 AM by ThermoBridge 1.0.3.4 +# Data from Thermoddem V1.10 Code version 1.07_2.06 +# Thermochemical Database +# from the BRGM institute (french geological survey) +# The database is regularly updated. Kindly send comments or +# corrections to the Thermoddem team: https://thermoddem.brgm.fr/databases/phreeqc + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4901 0.5095 0.5450 0.5986 + 0.6867 0.8046 0.9710 1.2414 +#debye huckel b (bdh) + -dh_b + 0.3245 0.3284 0.3343 0.3420 + 0.3528 0.3647 0.3782 0.3950 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.991 + delta_H 559.524 kJ/mol +# + -analytic 2.1432E+2 3.00247E-2 -4.21233E+4 -7.2111E+1 9.29169E+5 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +E e- 0 0 0 +Ag Ag+ 0 Ag 107.868 +Ag(1) Ag+ 0 Ag 107.868 +Ag(2) Ag+2 0 Ag 107.868 +Al Al+3 0 Al 26.982 +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.922 +As(-3) AsH3 0 As 74.922 +As(3) H2AsO3- 1 As 74.922 +As(5) H2AsO4- 0 As 74.922 +Au Au+ -1 Au 196.967 +Au(1) Au+ -1 Au 196.967 +Au(3) Au+3 0 Au 196.967 +B B(OH)3 0 B 10.811 +Ba Ba+2 0 Ba 137.34 +Be Be+2 0 Be 9.012 +Bi Bi+3 -2 Bi 208.98 +Br Br- 0 Br 79.904 +Br(-1) Br- 0 Br 79.904 +Br(-0.3) Br3- 0 Br 79.904 +Br(1) BrO- 1 Br 79.904 +Br(5) BrO3- 0 Br 79.904 +Br(7) BrO4- 0 Br 79.904 +C HCO3- 1 C 12.011 +C(-4) CH4 0 C 12.011 +C(2) CO 0 C 12.011 +C(4) HCO3- 1 C 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Ce Ce+3 0 Ce 140.12 +Ce(2) Ce+2 0 Ce 140.12 +Ce(3) Ce+3 0 Ce 140.12 +Ce(4) Ce+4 0 Ce 140.12 +Cl Cl- 0 Cl 35.452 +Cl(-1) Cl- 0 Cl 35.452 +Cl(1) ClO- 1 Cl 35.452 +Cl(3) ClO2- 0 Cl 35.452 +Cl(4) ClO2 0 Cl 35.452 +Cl(5) ClO3- 0 Cl 35.452 +Cl(7) ClO4- 0 Cl 35.452 +Co Co+2 0 Co 58.933 +Co(2) Co+2 0 Co 58.933 +Cr CrO4-2 1 Cr 51.966 +Cr(2) Cr+2 0 Cr 51.966 +Cr(3) Cr+3 -1 Cr 51.966 +Cr(6) CrO4-2 1 Cr 51.966 +Cs Cs+ 0 Cs 132.905 +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu 63.546 +Cu(2) Cu+2 0 Cu 63.546 +Dy Dy+3 0 Dy 162.5 +Dy(2) Dy+2 0 Dy 162.5 +Dy(3) Dy+3 0 Dy 162.5 +Dy(4) Dy+4 0 Dy 162.5 +Er Er+3 0 Er 167.26 +Er(2) Er+2 0 Er 167.26 +Er(3) Er+3 0 Er 167.26 +Er(4) Er+4 0 Er 167.26 +Eu Eu+3 0 Eu 151.964 +Eu(2) Eu+2 0 Eu 151.964 +Eu(3) Eu+3 0 Eu 151.964 +Eu(4) Eu+4 0 Eu 151.964 +F F- 0 F 18.998 +Fe Fe+2 0 Fe 55.847 +Fe(2) Fe+2 0 Fe 55.847 +Fe(3) Fe+3 -2 Fe 55.847 +Fr Fr+ 0 Fr 223.02 +Ga Ga+3 -4 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(2) Gd+2 0 Gd 157.25 +Gd(3) Gd+3 0 Gd 157.25 +Gd(4) Gd+4 0 Gd 157.25 +Ge Ge(OH)4 0 Ge 72.61 +H H+ -1 H 1.008 +H(0) H2 0 H 1.008 +H(1) H+ -1 H 1.008 +He He 0 He 4.003 +Hf Hf+4 -3 Hf 178.49 +Hg Hg+2 -2 Hg 200.59 +Hg(0) Hg 0 Hg 200.59 +Hg(1) Hg2+2 0 Hg 200.59 +Hg(2) Hg+2 -2 Hg 200.59 +Ho Ho+3 0 Ho 164.93 +Ho(2) Ho+2 0 Ho 164.93 +Ho(3) Ho+3 0 Ho 164.93 +Ho(4) Ho+4 0 Ho 164.93 +I I- 0 I 126.904 +I(-1) I- 0 I 126.904 +I(-0.3) I3- 0 I 126.904 +I(1) IO- 0 I 126.904 +I(5) IO3- 0 I 126.904 +I(7) IO4- 0 I 126.904 +In In+3 -2 In 114.82 +K K+ 0 K 39.098 +Kr Kr 0 Kr 83.8 +La La+3 0 La 138.906 +La(2) La+2 0 La 138.906 +La(3) La+3 0 La 138.906 +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Lu(3) Lu+3 0 Lu 174.967 +Lu(4) Lu+4 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(2) Mn+2 0 Mn 54.938 +Mn(3) Mn+3 0 Mn 54.938 +Mn(6) MnO4-2 0 Mn 54.938 +Mn(7) MnO4- 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.007 +N(-5) CN- 1 N 14.007 +N(-3) NH3 1 N 14.007 +N(0) N2 0 N 14.007 +N(3) NO2- 0 N 14.007 +N(5) NO3- 0 N 14.007 +Na Na+ 0 Na 22.99 +Nb NbO3- 1 Nb 92.906 +Nd Nd+3 0 Nd 144.24 +Nd(2) Nd+2 0 Nd 144.24 +Nd(3) Nd+3 0 Nd 144.24 +Nd(4) Nd+4 0 Nd 144.24 +Ne Ne 0 Ne 20.18 +Ni Ni+2 0 Ni 58.693 +O H2O 0 O 15.999 +O(-2) H2O 0 O 15.999 +O(0) O2 0 O 15.999 +P H2PO4- 0 P 30.974 +P(-3) PH3 0 P 30.974 +P(2) H2PO2- 0 P 30.974 +P(3) H2PO3- 0 P 30.974 +P(5) H2PO4- 0 P 30.974 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Pm Pm+3 0 Pm 144.913 +Pm(2) Pm+2 0 Pm 144.913 +Pm(3) Pm+3 0 Pm 144.913 +Pm(4) Pm+4 0 Pm 144.913 +Pr Pr+3 0 Pr 140.908 +Pr(2) Pr+2 0 Pr 140.908 +Pr(3) Pr+3 0 Pr 140.908 +Pr(4) Pr+4 0 Pr 140.908 +Pt Pt+2 -2 Pt 195.08 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.468 +Re ReO4- 0 Re 186.27 +Rh Rh+2 0 Rh 102.906 +Rh(2) Rh+2 0 Rh 102.906 +Rh(3) Rh+3 -2 Rh 102.906 +Rn Rn 0 Rn 222.018 +Ru RuO4-2 0 Ru 101.07 +Ru(2) Ru+2 0 Ru 101.07 +Ru(3) Ru+3 -2 Ru 101.07 +Ru(6) RuO4-2 0 Ru 101.07 +S SO4-2 0 S 32.066 +S(-2) HS- 1 S 32.066 +S(2) S2O3-2 0 S 32.066 +S(3) S2O4-2 0 S 32.066 +S(4) SO3-2 1 S 32.066 +S(5) S2O6-2 0 S 32.066 +S(6) SO4-2 0 S 32.066 +S(7) S2O8-2 0 S 32.066 +S(8) HSO5- 0 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sc Sc+3 0 Sc 44.956 +Se SeO3-2 1 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Se(4) SeO3-2 1 Se 78.96 +Se(6) SeO4-2 0 Se 78.96 +Si H4SiO4 0 Si 28.086 +Sm Sm+3 0 Sm 150.36 +Sm(2) Sm+2 0 Sm 150.36 +Sm(3) Sm+3 0 Sm 150.36 +Sm(4) Sm+4 0 Sm 150.36 +Sn Sn+2 -2 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.925 +Tb(2) Tb+2 0 Tb 158.925 +Tb(3) Tb+3 0 Tb 158.925 +Tb(4) Tb+4 0 Tb 158.925 +Tc TcO4- 0 Tc 97.907 +Th Th+4 0 Th 232.038 +Ti Ti(OH)4 0 Ti 47.87 +Tl Tl+ -1 Tl 204.383 +Tl(1) Tl+ -1 Tl 204.383 +Tl(3) Tl+3 -3 Tl 204.383 +Tm Tm+3 0 Tm 168.934 +Tm(2) Tm+2 0 Tm 168.934 +Tm(3) Tm+3 0 Tm 168.934 +Tm(4) Tm+4 0 Tm 168.934 +U UO2+2 0 U 238.029 +U(3) U+3 0 U 238.029 +U(4) U+4 -4 U 238.029 +U(5) UO2+ 0 U 238.029 +U(6) UO2+2 0 U 238.029 +V VO+2 0 V 50.942 +V(2) V+2 0 V 50.942 +V(3) V+3 -2 V 50.942 +V(4) VO+2 0 V 50.942 +V(5) VO2+ -2 V 50.942 +W WO4-2 0 W 183.84 +Xe Xe 0 Xe 131.29 +Y Y+3 0 Y 88.906 +Yb Yb+3 0 Yb 173.04 +Yb(2) Yb+2 0 Yb 173.04 +Yb(3) Yb+3 0 Yb 173.04 +Yb(4) Yb+4 0 Yb 173.04 +Zn Zn+2 0 Zn 65.39 +Zr ZrO+2 -1 Zr 91.224 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; V°: Default value; + +1.000H+ = H+ + -llnl_gamma 9.0 + log_k 0.000 + + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + #References = S°: 89cox/wag; V°: Default value; + +1.000Al+3 = Al+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 06bla/pia; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Ar = Ar + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000B(OH)3 = B(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 = Be+2 + -llnl_gamma 8.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 = Bi+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 = Ca+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cs+ = Cs+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- = F- + -llnl_gamma 3.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fr+ = Fr+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ga+3 = Ga+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ge(OH)4 = Ge(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 05pok/rou; DHf/DHr: Internal calculation; S°: 05pok/rou; Cp: 05pok/rou; V°: 05pok/rou; + +1.000H4SiO4 = H4SiO4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste; + +1.000He = He + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 = In+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000K+ = K+ + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Kr = Kr + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Li+ = Li+ + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 = Mg+2 + -llnl_gamma 6.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Na+ = Na+ + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- = NbO3- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ne = Ne + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Ni+2 = Ni+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 10pal/gam; S°: 10pal/gam; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 = Pt+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rb+ = Rb+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ReO4- = ReO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rn = Rn + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +1.000Sc+3 = Sc+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 = Sn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000TcO4- = TcO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Th+4 = Th+4 + -llnl_gamma 11.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste; + +1.000WO4-2 = WO4-2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Xe = Xe + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Y+3 = Y+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 = Zn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 = ZrO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ = Ag+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ = Au+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Br- = Br- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 = Ce+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- = Cl- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 = Co+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98ply/zha; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 = Cu+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 = Dy+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 = Er+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 = Fe+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,85hel,89bsho/hel,97asho/sas; V°: 88sho/hel,85hel,89bsho/hel,97asho/sas; + +1.000Gd+3 = Gd+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2AsO4- = H2AsO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO4- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- = HCO3- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 = Hg+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000I- = I- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 = La+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Lu+3 = Lu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 = Mn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Nd+3 = Nd+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NH3 = NH3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Pm+3 = Pm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pr+3 = Pr+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+2 = Rh+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000RuO4-2 = RuO4-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 = SeO3-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sm+3 = Sm+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tb+3 = Tb+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ = Tl+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tm+3 = Tm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = VO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Yb+3 = Yb+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas; + + +0.250O2 + 1.000Ag+ + 1.000H+ = Ag+2 + 0.500H2O + -llnl_gamma 5.7 + log_k -12.127 + delta_h 23.455 #kJ/mol #88sho/hel + -analytic -2.0657583E+2 -3.7349701E-2 9.0186154E+3 7.3591766E+1 -6.0111045E+5 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000H2AsO4- + 1.000H+ = AsH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -155.191 + delta_h 953.551 #kJ/mol #Internal calculation + -analytic 1.0159192E+3 1.6805906E-1 -1.0965043E+5 -3.6367028E+2 4.1273516E+6 + #References = LogK/DGf: 92wol; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Au+ + 2.000H+ = Au+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -4.356 + delta_h -59.461 #kJ/mol #97asho/sas + -analytic -4.7983001E+2 -7.7833649E-2 2.7682E+4 1.7039826E+2 -1.4050021E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 3.000Br- + 2.000H+ = Br3- + 1.000H2O + -llnl_gamma 3.6 + log_k 7.064 + delta_h -45.557 #kJ/mol #88sho/hel + -analytic 1.3619685E+3 2.2240213E-1 -7.2926898E+4 -4.9636214E+2 4.5868973E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000Br- = BrO- + -llnl_gamma 3.6 + log_k -10.916 + delta_h 33.468 #kJ/mol #97asho/sas + -analytic -1.2104624E+2 -1.7516524E-2 5.9243731E+3 4.1227804E+1 -5.807676E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.143 + delta_h 72.640 #kJ/mol #97asho/sas + -analytic -1.8193484E+2 -2.9510238E-2 9.4046739E+3 6.2639673E+1 -1.1512341E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Br- = BrO4- + -llnl_gamma 3.6 + log_k -33.102 + delta_h 158.659 #kJ/mol #97asho/sas + -analytic -1.9678304E+2 -3.3029409E-2 6.1026016E+3 6.7668921E+1 -1.2784481E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -85.049 + delta_h 546.025 #kJ/mol #97asho/sas + -analytic 2.9075419E+2 4.7815997E-2 -4.4743395E+4 -1.0192219E+2 1.0854253E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O + -llnl_gamma 11.0 + log_k -8.042 + delta_h -15.531 #kJ/mol #97asho/sas + -analytic -1.0233128E+2 -1.8184502E-2 2.4367778E+3 3.602259E+1 2.1354773E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ + 1.000H2O = CH4 + 2.000O2 + -llnl_gamma 3.4 + log_k -144.119 + delta_h 863.586 #kJ/mol #01sch/sho + -analytic 1.1299846E+3 1.8230999E-1 -1.1241163E+5 -4.0551385E+2 4.6214962E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Cl- = ClO- + -llnl_gamma 3.6 + log_k -15.088 + delta_h 65.482 #kJ/mol #97asho/sas + -analytic -1.2718166E+2 -1.754872E-2 4.9174081E+3 4.3632661E+1 -6.3414497E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Cl- + 1.000H+ = ClO2 + 0.500H2O + -llnl_gamma 3.4 + log_k -19.629 + delta_h 114.140 #kJ/mol #01sch/sho + -analytic 1.7204718E+2 4.2430351E-2 -9.6430135E+3 -6.8520713E+1 -2.163155E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000O2 + 1.000Cl- = ClO2- + -llnl_gamma 4.2 + log_k -23.094 + delta_h 112.653 #kJ/mol #97asho/sas + -analytic -1.6180729E+2 -2.4105415E-2 5.185463E+3 5.5981341E+1 -8.9021873E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.247 + delta_h 81.246 #kJ/mol #97asho/sas + -analytic -1.7354206E+2 -2.7187912E-2 8.4148495E+3 5.9993555E+1 -1.090937E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.695 + delta_h 62.602 #kJ/mol #89cox/wag + -analytic -2.6466887E+2 -4.0304843E-2 1.5479657E+4 9.1600227E+1 -1.5633429E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000NH3 = CN- + 0.500O2 + 2.000H2O + -llnl_gamma 3.0 + log_k -56.046 + delta_h 344.462 #kJ/mol #97asho/sas + -analytic 1.1852296E+2 1.7256275E-2 -2.6323686E+4 -4.0118961E+1 6.9760155E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ = CO + 0.500O2 + 1.000H2O + -llnl_gamma 3.4 + log_k -41.717 + delta_h 277.073 #kJ/mol #93sho/mck, 01sch/sho + -analytic 8.5353613E+2 1.3933213E-1 -6.4626271E+4 -3.0647727E+2 3.4064568E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sho/mck, 01sch/sho; S°: 82wag/eva; Cp: 93sho/mck, 01sch/sho; V°: 93sho/mck, 01sch/sho; + +1.000CrO4-2 + 4.000H+ = Cr+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k -18.750 + delta_h 137.506 #kJ/mol #04chi + -analytic 1.1149548E+3 1.8590414E-1 -7.1904098E+4 -4.0280473E+2 4.3335266E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 5.000H+ = Cr+3 + 0.750O2 + 2.500H2O + -llnl_gamma 9.0 + log_k 9.128 + delta_h -85.176 #kJ/mol #04chi + -analytic 8.890801E+2 1.4807745E-1 -4.8673588E+4 -3.239627E+2 3.6246194E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 0.500H2O = Cu+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -18.665 + delta_h 145.276 #kJ/mol #Internal calculation + -analytic 2.6404224E+2 4.2104999E-2 -2.1941255E+4 -9.3632203E+1 8.9047513E+5 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 + 0.500H2O = Dy+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -62.473 + delta_h 418.654 #kJ/mol #97asho/sas + -analytic 2.5338772E+2 4.1769908E-2 -3.5297323E+4 -8.8675977E+1 8.4420174E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Dy+3 + 1.000H+ = Dy+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -54.001 + delta_h 249.675 #kJ/mol #97asho/sas + -analytic -1.3014124E+2 -2.2813493E-2 -9.0016229E+3 4.5808809E+1 -1.933883E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 + 0.500H2O = Er+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -71.562 + delta_h 472.033 #kJ/mol #97asho/sas + -analytic 2.6052089E+2 4.2799355E-2 -3.862162E+4 -9.1065942E+1 8.9169235E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Er+3 + 1.000H+ = Er+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -75.112 + delta_h 373.168 #kJ/mol #97asho/sas + -analytic -1.2530275E+2 -2.2044431E-2 -1.5788749E+4 4.4287713E+1 1.1753294E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 + 0.500H2O = Eu+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -27.435 + delta_h 217.412 #kJ/mol #97asho/sas + -analytic 2.6616359E+2 4.3567406E-2 -2.5786489E+4 -9.3179264E+1 9.3036057E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Eu+3 + 1.000H+ = Eu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -82.808 + delta_h 412.235 #kJ/mol #97asho/sas + -analytic -1.2383718E+2 -2.1933829E-2 -1.8160786E+4 4.3614331E+1 4.9714097E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O + -llnl_gamma 9.0 + log_k 8.490 + delta_h -98.882 #kJ/mol #95par/kho + -analytic -2.1237347E+2 -3.5300742E-2 1.6059769E+4 7.4699184E+1 -6.5023697E+5 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,89bsho/hel,97asho/sas; V°: 88sho/hel,89bsho/hel,97asho/sas; + +1.000Gd+3 + 0.500H2O = Gd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -86.376 + delta_h 544.603 #kJ/mol #97asho/sas + -analytic 2.6214444E+2 4.3067982E-2 -4.2833109E+4 -9.2162612E+1 9.2020863E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Gd+3 + 1.000H+ = Gd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -104.366 + delta_h 523.048 #kJ/mol #97asho/sas + -analytic -1.2786149E+2 -2.2564553E-2 -2.3882817E+4 4.4446215E+1 3.0823378E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = H2 + 0.500O2 + -CO2_llnl_gamma + log_k -46.072 + delta_h 275.563 #kJ/mol #82wag/eva + -analytic 1.9265056E+2 3.3721081E-2 -2.6491918E+4 -6.8822847E+1 9.2233489E+5 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H2AsO4- = H2AsO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -30.565 + delta_h 194.451 #kJ/mol #Internal calculation + -analytic 2.9326858E+2 4.8837428E-2 -2.8918064E+4 -1.0408625E+2 1.4357821E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2PO4- = H2PO2- + 1.000O2 + -llnl_gamma 3.6 + log_k -112.399 + delta_h 676.548 #kJ/mol #97asho/sas + -analytic 1.8769881E+2 3.1944112E-2 -4.739622E+4 -6.5257081E+1 9.6182174E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -52.346 + delta_h 327.001 #kJ/mol #97asho/sas + -analytic 1.659843E+2 2.7516639E-2 -2.7411128E+4 -5.7969451E+1 7.8621025E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000H2O = Hg + 0.500O2 + 2.000H+ + -llnl_gamma 3.4 + log_k -20.650 + delta_h 122.056 #kJ/mol #Internal calculation + -analytic 5.567368E+2 8.8981012E-2 -4.1241387E+4 -1.9964099E+2 2.5251708E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +2.000Hg+2 + 1.000H2O = Hg2+2 + 0.500O2 + 2.000H+ + -llnl_gamma 5.7 + log_k -12.202 + delta_h 106.213 #kJ/mol #89cox/wag + -analytic 4.3669923E+2 6.636136E-2 -2.950441E+4 -1.5596628E+2 1.4400152E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ho+3 + 0.500H2O = Ho+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -68.776 + delta_h 452.641 #kJ/mol #97asho/sas + -analytic 2.5769347E+2 4.248515E-2 -3.7417222E+4 -9.0309823E+1 8.7355517E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Ho+3 = Ho+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -74.452 + delta_h 365.036 #kJ/mol #97asho/sas + -analytic -1.276532E+2 -2.2327255E-2 -1.5242785E+4 4.4848358E+1 7.3282983E+2 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SO4-2 = HS- + 2.000O2 + -llnl_gamma 3.5 + log_k -138.286 + delta_h 868.772 #kJ/mol #89cox/wag + -analytic 1.0441949E+3 1.6867211E-1 -1.0699853E+5 -3.7241269E+2 4.2326498E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SeO3-2 = HSe- + 1.500O2 + -llnl_gamma 3.6 + log_k -76.843 + delta_h 507.180 #kJ/mol #97asho/sas + -analytic 9.3740801E+2 1.5397659E-1 -8.0712835E+4 -3.3560865E+2 3.6442044E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000H+ + 1.000SO4-2 = HSO5- + -llnl_gamma 3.6 + log_k -17.206 + delta_h 139.702 #kJ/mol #97asho/sas + -analytic 8.9276273E+2 1.4042283E-1 -5.7825135E+4 -3.2083246E+2 3.1992215E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 3.000I- = I3- + 1.000H2O + -llnl_gamma 3.6 + log_k 24.722 + delta_h -160.570 #kJ/mol #88sho/hel + -analytic 1.2968773E+3 2.1633197E-1 -6.2986978E+4 -4.745428E+2 4.3406424E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000I- = IO- + -llnl_gamma 3.6 + log_k -0.903 + delta_h -44.643 #kJ/mol #97asho/sas + -analytic -1.9219512E+2 -2.7455202E-2 1.416178E+4 6.5360203E+1 -8.6678728E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000I- = IO3- + -llnl_gamma 4.2 + log_k 17.682 + delta_h -146.163 #kJ/mol #97asho/sas + -analytic -2.5165335E+2 -3.9000199E-2 2.4364112E+4 8.6615705E+1 -1.3404455E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000I- = IO4- + -llnl_gamma 3.5 + log_k 6.964 + delta_h -70.413 #kJ/mol #97asho/sas + -analytic -1.9590107E+2 -3.1524372E-2 1.8212262E+4 6.6978074E+1 -1.2936854E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 + 0.500H2O = La+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -84.756 + delta_h 547.220 #kJ/mol #97asho/sas + -analytic 2.6287551E+2 4.2546551E-2 -4.2906034E+4 -9.1684447E+1 9.2966642E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Lu+3 = Lu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -115.134 + delta_h 603.486 #kJ/mol #97asho/sas + -analytic -1.2896046E+2 -2.2767194E-2 -2.7489803E+4 4.568381E+1 -2.0041519E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Mn+2 = Mn+3 + 0.500H2O + -llnl_gamma 8.2 + log_k -4.011 + delta_h -46.901 #kJ/mol #97asho/sas + -analytic -2.3287768E+2 -3.8806757E-2 1.4675899E+4 8.0810977E+1 -7.7758964E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Mn+2 + 1.500H2O = MnO4- + 3.000H+ + -llnl_gamma 3.5 + log_k -20.212 + delta_h 121.692 #kJ/mol #97asho/sas + -analytic -3.2811384E+2 -5.8736046E-2 1.5072728E+4 1.1872115E+2 -1.6808293E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000O2 + 1.000Mn+2 + 2.000H2O = MnO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -32.328 + delta_h 149.866 #kJ/mol #97asho/sas + -analytic -1.1203039E+3 -1.8684747E-1 5.7477125E+4 4.0431449E+2 -4.4041732E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 2.000NH3 = N2 + 3.000H2O + -llnl_gamma 3.4 + log_k 116.443 + delta_h -686.530 #kJ/mol #89bsho/hel, 01sch/sho + -analytic 7.0576158E+1 1.0950681E-3 3.0221983E+4 -2.4321491E+1 3.8731568E+5 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Nd+3 + 0.500H2O = Nd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -65.771 + delta_h 434.239 #kJ/mol #97asho/sas + -analytic 2.696062E+2 4.4271549E-2 -3.7629698E+4 -9.4383931E+1 9.9389245E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Nd+3 = Nd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -61.771 + delta_h 293.526 #kJ/mol #97asho/sas + -analytic -1.1141075E+2 -1.9899192E-2 -1.3023676E+4 3.9410268E+1 1.5432344E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000NH3 = NO2- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 46.860 + delta_h -290.816 #kJ/mol #97asho/sas + -analytic -7.8034587E+2 -1.3125158E-1 6.0315794E+4 2.8208575E+2 -3.0192075E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000NH3 = NO3- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 62.095 + delta_h -386.885 #kJ/mol #97asho/sas + -analytic -8.298251E+2 -1.3990188E-1 6.8801778E+4 2.9915423E+2 -3.3217568E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2O = O2 + 4.000e- + 4.000H+ + -CO2_llnl_gamma + log_k -85.991 + delta_h 559.524 #kJ/mol #By convention + -analytic 2.1432049E+2 3.0024652E-2 -4.2123282E+4 -7.2110967E+1 9.2916949E+5 + #References = LogK/DGf: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H+ + 1.000H2PO4- = PH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -209.460 + delta_h 1267.173 #kJ/mol #01sch/sho + -analytic 1.0769538E+3 1.7678067E-1 -1.3003273E+5 -3.8505428E+2 4.4271547E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500H2O + 1.000Pm+3 = Pm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -69.363 + delta_h 453.618 #kJ/mol #97asho/sas + -analytic 2.8289543E+2 4.6479471E-2 -3.9433524E+4 -9.926782E+1 1.0468456E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pm+3 = Pm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -69.248 + delta_h 335.579 #kJ/mol #97asho/sas + -analytic -1.0627208E+2 -1.8767757E-2 -1.5494016E+4 3.7442915E+1 1.721935E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Pr+3 = Pr+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -72.735 + delta_h 476.108 #kJ/mol #97asho/sas + -analytic 2.8312534E+2 4.6471003E-2 -4.0327333E+4 -9.9314903E+1 1.0037468E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pr+3 = Pr+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -44.399 + delta_h 195.239 #kJ/mol #97asho/sas + -analytic -1.1184137E+2 -1.965722E-2 -7.6440681E+3 3.9434097E+1 1.2128573E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O + -llnl_gamma 8.2 + log_k 3.356 + delta_h -71.111 #kJ/mol #97asho/sas,98sas/sho + -analytic -2.3440826E+2 -3.8914188E-2 1.6283112E+4 8.2344542E+1 -8.0035213E+5 + #References = LogK/DGf: 97asho/sas,98sas/sho; DHf/DHr: Internal calculation; S°: 97asho/sas,98sas/sho; Cp: 97asho/sas,98sas/sho; V°: 97asho/sas,98sas/sho; + +4.000H+ + 1.000RuO4-2 = Ru+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k 1.395 + delta_h 24.827 #kJ/mol #98sas/sho + -analytic 1.1196807E+3 1.8646373E-1 -6.5402676E+4 -4.0488377E+2 4.208257E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000H+ + 1.000RuO4-2 = Ru+3 + 0.750O2 + 2.500H2O + -llnl_gamma 8.2 + log_k 18.832 + delta_h -127.532 #kJ/mol #98sas/sho + -analytic 8.9598641E+2 1.4928792E-1 -4.5813524E+4 -3.2628208E+2 3.4987171E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000H+ + 2.000SO4-2 = S2O3-2 + 2.000O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -133.412 + delta_h 856.296 #kJ/mol #04chi + -analytic 1.733264E+3 2.7921733E-1 -1.4472362E+5 -6.2187136E+2 6.6012742E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O4-2 + 1.500O2 + 1.000H2O + -llnl_gamma 5.0 + log_k -118.280 + delta_h 761.149 #kJ/mol #04chi + -analytic 1.6894585E+3 2.7120058E-1 -1.3662141E+5 -6.0678585E+2 6.3189982E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O6-2 + 0.500O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -50.822 + delta_h 353.589 #kJ/mol #97asho/sas + -analytic 1.5608113E+3 2.4832074E-1 -1.0652801E+5 -5.6213548E+2 5.5642127E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 2.000SO4-2 = S2O8-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -22.379 + delta_h 194.179 #kJ/mol #97asho/sas + -analytic 1.5275233E+3 2.4060196E-1 -9.4877209E+4 -5.5036229E+2 5.1929459E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000SeO3-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 13.984 + delta_h -83.838 #kJ/mol #97asho/sas + -analytic -6.0078355E+1 -1.0501177E-2 8.5380155E+3 2.1213969E+1 -3.4988829E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Sm+3 = Sm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -47.959 + delta_h 326.954 #kJ/mol #97asho/sas + -analytic 2.7485159E+2 4.485272E-2 -3.2509759E+4 -9.6492889E+1 1.0329494E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Sm+3 = Sm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -65.876 + delta_h 315.460 #kJ/mol #97asho/sas + -analytic -1.1123676E+2 -1.984073E-2 -1.4161055E+4 3.9233434E+1 1.5042396E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO3-2 + 0.500O2 + -llnl_gamma 4.5 + log_k -46.615 + delta_h 272.213 #kJ/mol #04chi + -analytic 9.6718748E+1 1.4160691E-2 -2.0794588E+4 -3.379293E+1 5.1632043E+5 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tb+3 = Tb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -80.211 + delta_h 519.284 #kJ/mol #97asho/sas + -analytic 2.6941166E+2 4.4396063E-2 -4.1621672E+4 -9.4441058E+1 9.2702692E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tb+3 = Tb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -30.765 + delta_h 115.296 #kJ/mol #97asho/sas + -analytic -1.2122705E+2 -2.1217186E-2 -2.6720181E+3 4.2547035E+1 4.1770292E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 1.000Tl+ = Tl+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -0.281 + delta_h -88.585 #kJ/mol #Internal calculation + -analytic -4.3040062E+2 -7.0560248E-2 2.5654218E+4 1.5265599E+2 -1.1222464E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tm+3 = Tm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -59.834 + delta_h 403.343 #kJ/mol #97asho/sas + -analytic 2.5313548E+2 4.188993E-2 -3.4630377E+4 -8.8536341E+1 8.6845097E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tm+3 = Tm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -73.646 + delta_h 363.428 #kJ/mol #97asho/sas + -analytic -1.2502148E+2 -2.192915E-2 -1.5289373E+4 4.4080624E+1 1.0675332E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000UO2+2 = U+3 + 0.750O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -65.059 + delta_h 377.959 #kJ/mol #97asho/sas + -analytic -1.2165579E+2 -1.6192696E-2 -1.3049369E+4 4.4151415E+1 -3.6065373E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 1.000UO2+2 = U+4 + 0.500O2 + 1.000H2O + -llnl_gamma 11.6 + log_k -33.959 + delta_h 136.009 #kJ/mol #97asho/sas + -analytic -2.4123228E+2 -3.7333955E-2 2.6508413E+3 8.5983925E+1 -2.8871609E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000UO2+2 = UO2+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -20.024 + delta_h 133.821 #kJ/mol #97asho/sas + -analytic 8.7871001E+1 1.6321781E-2 -9.3669369E+3 -3.2601192E+1 -6.0038674E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = V+2 + 0.500O2 + -llnl_gamma 5.7 + log_k -41.545 + delta_h 254.628 #kJ/mol #97asho/sas + -analytic -1.8041661E+0 6.8848917E-4 -1.1973287E+4 8.7119464E-1 -1.7271618E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000VO+2 = V+3 + 0.250O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -15.722 + delta_h 79.603 #kJ/mol #97asho/sas + -analytic -1.8237496E+2 -2.9049355E-2 6.1110664E+3 6.5528679E+1 -6.5152594E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 0.500H2O + 1.000VO+2 = VO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k 4.581 + delta_h -17.379 #kJ/mol #97asho/sas + -analytic -1.2924216E+0 -1.0283206E-3 4.7835316E+3 -1.1847103E+0 -6.16289E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Yb+3 = Yb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -39.298 + delta_h 279.889 #kJ/mol #97asho/sas + -analytic 2.571531E+2 4.2349491E-2 -2.8687646E+4 -9.0196375E+1 9.1791424E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Yb+3 = Yb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -93.279 + delta_h 473.623 #kJ/mol #97asho/sas + -analytic -1.2230787E+2 -2.145478E-2 -2.1306744E+4 4.3034565E+1 3.5807202E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + +2.000CH4 + 1.000H2O + 2.000Hg+2 = (CH3Hg)2OH+ + 3.000H+ + -llnl_gamma 4.1 + log_k 3.849 + delta_h -51.052 #kJ/mol #Internal calculation + -analytic 1.9165425E+2 1.7962117E-2 -1.9485039E+3 -7.3196661E+1 -4.8935722E+5 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value; + +1.000Ag+ + 1.000HCO3- = Ag(CO3)- + 1.000H+ + -llnl_gamma 3.6 + log_k -7.625 + delta_h -7.695 #kJ/mol #97sve/sho + -analytic 8.4651911E+1 7.6902515E-3 -5.3377686E+3 -3.2488438E+1 3.3101911E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HCO3- = Ag(CO3)2-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.473 + delta_h 1.186 #kJ/mol #97sve/sho + -analytic -4.5906328E+2 -8.623166E-2 2.0926686E+4 1.6500764E+2 -1.0835008E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 4.5 + log_k 17.586 + delta_h -101.091 #kJ/mol #01aki/zot + -analytic 1.0878147E+3 1.6776771E-1 -5.5051572E+4 -3.9447291E+2 3.5995721E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000H2O = Ag(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.211 + delta_h 93.954 #kJ/mol #01aki/zot + -analytic -4.135193E+2 -7.571665E-2 1.805993E+4 1.4901557E+2 -1.548508E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.272 + delta_h -17.432 #kJ/mol #01aki/zot + -analytic 7.1369211E+2 1.1107321E-1 -3.7903218E+4 -2.5933589E+2 2.2491237E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.170 + delta_h -23.043 #kJ/mol #01aki/zot, d'apres 97tag/zot + -analytic 1.0064096E+3 1.5935015E-1 -5.3662662E+4 -3.6576419E+2 3.2264014E+6 + #References = LogK/DGf: 01aki/zot, d'apres 97tag/zot; DHf/DHr: Internal calculation; S°: 01aki/zot, d'apres 97tag/zot; Cp: 01aki/zot, d'apres 97tag/zot; V°: 01aki/zot, d'apres 97tag/zot; + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.169 + delta_h -46.497 #kJ/mol #97sve/sho + -analytic 8.7083926E+2 1.3955959E-1 -4.8314056E+4 -3.1621901E+2 3.3094144E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 3.855 + delta_h -67.726 #kJ/mol #97sve/sho + -analytic 8.4377547E+2 1.3674414E-1 -4.7783794E+4 -3.072141E+2 3.5342408E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000F- = AgF + -llnl_gamma 3.4 + log_k 0.440 + delta_h 0.604 #kJ/mol #97sve/sho + -analytic 8.2472648E+2 1.2774281E-1 -4.5563406E+4 -2.9905362E+2 2.7055728E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2AsO3- = AgH2AsO3 + -llnl_gamma 3.4 + log_k 1.220 + delta_h -12.252 #kJ/mol #Internal calculation + -analytic 5.3646422E+2 7.7632696E-2 -2.7629696E+4 -1.9492959E+2 1.4774385E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ag+ + 1.000HS- = AgHS + -llnl_gamma 3.4 + log_k 13.606 + delta_h -74.337 #kJ/mol #01aki/zot + -analytic 7.3849739E+2 1.1292029E-1 -3.6606291E+4 -2.6768104E+2 2.3626874E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.251 + delta_h -3.135 #kJ/mol #97sve/sho + -analytic 7.2342807E+2 1.0880002E-1 -4.1228371E+4 -2.6135579E+2 2.5664439E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2O = AgO- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.007 + delta_h 111.633 #kJ/mol #97asho/sas + -analytic -5.0250177E+2 -8.6787958E-2 2.2083116E+4 1.8205904E+2 -1.7947767E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ + 1.000H2O = AgOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.899 + delta_h 49.628 #kJ/mol #01aki/zot + -analytic 9.769342E+1 9.0769024E-3 -7.3868208E+3 -3.6006528E+1 1.3979518E+5 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Al+3 + 2.000H2O = Al(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -10.592 + delta_h 111.289 #kJ/mol #Internal calculation + -analytic 3.0242922E+2 5.4151633E-2 -2.1423313E+4 -1.0832543E+2 9.5398614E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2AsO4- = AlAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -8.064 + delta_h 65.458 #kJ/mol #Internal calculation + -analytic 8.077854E+2 1.3844116E-1 -4.1721191E+4 -2.9797478E+2 1.7892057E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 + delta_h -0.346 #kJ/mol #Internal calculation + -analytic 8.4659404E+2 1.3829049E-1 -4.6152377E+4 -3.0616536E+2 2.8034064E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 + delta_h 0.419 #kJ/mol #Internal calculation + -analytic 1.7120205E+3 2.7760152E-1 -9.3606823E+4 -6.1919223E+2 5.6733803E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 + delta_h 0.615 #kJ/mol #Internal calculation + -analytic 2.565441E+3 4.1575855E-1 -1.401093E+5 -9.2872423E+2 8.4579433E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 + delta_h 0.823 #kJ/mol #Internal calculation + -analytic 2.6280275E+3 4.2423088E-1 -1.4521848E+5 -9.4931749E+2 8.9344578E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 1.000H2AsO3- = AlH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.164 + delta_h -48.031 #kJ/mol #Internal calculation + -analytic 6.4521956E+2 9.4795631E-2 -3.1633386E+4 -2.3465102E+2 1.8141781E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2AsO4- = AlH2AsO4+2 + -llnl_gamma 5.7 + log_k 2.506 + delta_h -19.575 #kJ/mol #Internal calculation + -analytic 8.4061174E+2 1.276049E-1 -4.6025869E+4 -3.0453835E+2 2.8251201E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlH2PO4+2 + -llnl_gamma 5.7 + log_k 3.098 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 1.000H4SiO4 = AlH3SiO4+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.380 + delta_h 75.017 #kJ/mol #Internal calculation + -analytic -9.904345E+0 1.4796271E-2 3.7896393E+3 4.3274439E-1 -9.4835712E+5 + #References = LogK/DGf: 01tag/sch, d'apres 98sal/pok; DHf/DHr: Internal calculation; S°: 01tag/sch, d'apres 98sal/pok; Cp: 01tag/sch, d'apres 98sal/pok; V°: 01tag/sch, d'apres 98sal/pok; + +1.000Al+3 + 1.000H2AsO4- = AlHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.495 + delta_h 11.152 #kJ/mol #Internal calculation + -analytic 7.5176456E+2 1.1972102E-1 -3.8060264E+4 -2.7529115E+2 1.8570525E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 0.188 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 2.000H2O = AlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.872 + delta_h 180.865 #kJ/mol #Internal calculation + -analytic -1.7804863E+2 -2.6890119E-2 1.8671726E+3 6.6832788E+1 -7.5043954E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2O = AlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.951 + delta_h 49.758 #kJ/mol #Internal calculation + -analytic 1.6145683E+2 3.018521E-2 -1.1505645E+4 -5.8055033E+1 6.0767162E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000SO4-2 = AlSO4+ + -llnl_gamma 4.1 + log_k 3.170 + delta_h 18.869 #kJ/mol #Internal calculation + -analytic 2.3192944E+3 3.6142931E-1 -1.3493481E+5 -8.3585467E+2 8.6188288E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000H2AsO3- + 1.000H+ = As(OH)3 + -llnl_gamma 3.4 + log_k 9.256 + delta_h -28.176 #kJ/mol #Internal calculation + -analytic 1.4914501E+1 1.5860089E-2 4.9992329E+3 -8.7541689E+0 -4.8834206E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +1.000H2AsO4- = AsO4-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.460 + delta_h 21.915 #kJ/mol #Internal calculation + -analytic -1.5040869E+3 -2.4299555E-1 8.2186102E+4 5.4181996E+2 -5.1803237E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Au+ + 2.000HS- = Au(HS)2- + -llnl_gamma 3.6 + log_k 31.536 + delta_h -167.409 #kJ/mol #01aki/zot + -analytic 9.748226E+2 1.4920268E-1 -4.5421601E+4 -3.5238686E+2 3.2474397E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000H2O = Au(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.721 + delta_h -13.559 #kJ/mol #01aki/zot + -analytic -3.494866E+2 -6.242185E-2 2.0985378E+4 1.2457024E+2 -1.4445224E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000Cl- = AuCl + -llnl_gamma 3.4 + log_k 7.933 + delta_h -30.688 #kJ/mol #01aki/zot + -analytic 6.4840507E+2 1.032363E-1 -3.2991539E+4 -2.3553558E+2 1.9751403E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000Cl- = AuCl2- + -llnl_gamma 3.6 + log_k 9.581 + delta_h -50.195 #kJ/mol #01aki/zot + -analytic 4.8501548E+2 9.8333012E-2 -2.0375873E+4 -1.8189812E+2 1.2163919E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 3.000Cl- = AuCl3-2 + -llnl_gamma 4.7 + log_k 9.328 + delta_h -47.873 #kJ/mol #97sve/sho + -analytic 8.3327128E+2 1.3522704E-1 -4.309319E+4 -3.0328218E+2 2.7313036E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+3 + 4.000Cl- = AuCl4- + -llnl_gamma 3.6 + log_k -41.913 + delta_h 199.282 #kJ/mol #97sve/sho + -analytic 2.3945086E+3 3.9162149E-1 -1.4143643E+5 -8.7562563E+2 7.8115342E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+ + 1.000HS- = AuHS + -llnl_gamma 3.4 + log_k 26.016 + delta_h -134.682 #kJ/mol #01aki/zot + -analytic 8.1512422E+2 1.1760818E-1 -3.866775E+4 -2.9300397E+2 2.7146428E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000H2O = AuOH + 1.000H+ + -llnl_gamma 3.4 + log_k 11.022 + delta_h -77.054 #kJ/mol #01aki/zot + -analytic 5.8273598E+1 4.3431282E-3 1.494163E+3 -2.171427E+1 1.5336336E+4 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000B(OH)3 + 1.000H2O = B(OH)4- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.243 + delta_h 14.069 #kJ/mol #95pok/sch + -analytic -4.9835469E+2 -7.5280182E-2 2.8167289E+4 1.7713522E+2 -1.8868727E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 + 1.000HCO3- = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 1.034 + delta_h 20.309 #kJ/mol #95sho/kor + -analytic 9.2777025E+2 1.4836435E-1 -5.2385332E+4 -3.3564941E+2 3.1355167E+6 + #References = LogK/DGf: 95sho/kor; DHf/DHr: Internal calculation; S°: 95sho/kor; Cp: 95sho/kor; V°: 95sho/kor; + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k -0.485 + delta_h 12.964 #kJ/mol #97sve/sho + -analytic 8.0870215E+2 1.3328694E-1 -4.4762732E+4 -2.9445734E+2 2.6511191E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000HCO3- = BaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.667 + delta_h 31.514 #kJ/mol #97sve/sho + -analytic 6.6880196E+2 1.1124343E-1 -3.5057328E+4 -2.4693095E+2 1.6855493E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k -0.143 + delta_h 8.925 #kJ/mol #97sve/sho + -analytic 8.2520409E+2 1.3420958E-1 -4.5844967E+4 -3.0007457E+2 2.7483725E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ba+2 = BaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.463 + delta_h 0.131 #kJ/mol #Internal calculation + -analytic 5.5629355E+2 9.1454479E-2 -2.8046882E+4 -2.0384348E+2 1.4551382E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ba+2 + 1.000H2O = BaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.494 + delta_h 87.599 #kJ/mol #97asho/sas + -analytic 1.3006325E+2 2.1000683E-2 -9.5608825E+3 -4.8012131E+1 9.3482077E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000Cl- = BeCl+ + -llnl_gamma 4.1 + log_k -4.835 + delta_h 165.918 #kJ/mol #97sve/sho + -analytic 1.4310104E+3 2.2804857E-1 -8.534038E+4 -5.1275469E+2 4.548962E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000Cl- = BeCl2 + -llnl_gamma 3.4 + log_k -5.683 + delta_h 201.449 #kJ/mol #97sve/sho + -analytic 1.6810811E+3 2.6952393E-1 -1.0259918E+5 -6.0096501E+2 5.6932323E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000F- = BeF+ + -llnl_gamma 4.1 + log_k 0.482 + delta_h 115.257 #kJ/mol #97sve/sho + -analytic 1.2125411E+3 1.939563E-1 -7.142536E+4 -4.3427562E+2 3.9345255E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000F- = BeF2 + -llnl_gamma 3.4 + log_k 4.592 + delta_h 111.529 #kJ/mol #97sve/sho + -analytic 1.83336E+3 2.9242206E-1 -1.068392E+5 -6.5781627E+2 6.2323368E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 3.000F- = BeF3-1 + -llnl_gamma 3.6 + log_k 7.422 + delta_h 140.733 #kJ/mol #97sve/sho + -analytic 2.6366086E+3 4.178817E-1 -1.5336649E+5 -9.4609351E+2 9.0370795E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 4.000F- = BeF4-2 + -llnl_gamma 4.7 + log_k 8.062 + delta_h 247.651 #kJ/mol #97sve/sho + -analytic 3.2813241E+3 5.1721885E-1 -1.9459117E+5 -1.1727229E+3 1.1290997E+7 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000H2O = BeO + 2.000H+ + -llnl_gamma 3.4 + log_k -13.655 + delta_h 65.815 #kJ/mol #97asho/sas + -analytic 3.45563E+2 5.5462702E-2 -2.1609247E+4 -1.270664E+2 9.9034524E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = BeO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -37.389 + delta_h 160.594 #kJ/mol #97asho/sas + -analytic -9.5944815E+2 -1.5864289E-1 4.2532511E+4 3.4763186E+2 -2.9769447E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000H2O = BeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.372 + delta_h 27.518 #kJ/mol #97asho/sas + -analytic 2.1898601E+2 3.2917783E-2 -1.423665E+4 -7.9061373E+1 8.1865103E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000B(OH)3 + 4.000F- + 3.000H+ = BF4- + 3.000H2O + -llnl_gamma 3.6 + log_k 18.145 + delta_h -19.282 #kJ/mol #88sho/hel + -analytic 2.3767387E+3 3.7694759E-1 -1.299062E+5 -8.5857917E+2 7.9315717E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Bi+3 + 1.000H2O = BiO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.298 + delta_h 77.925 #kJ/mol #97asho/sas + -analytic 1.6682384E+2 2.6735453E-2 -6.1473575E+3 -6.1266475E+1 -5.2222674E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 2.000H2O = BiO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.095 + delta_h 191.082 #kJ/mol #97asho/sas + -analytic -2.0624372E+2 -3.8098808E-2 1.0086283E+4 7.5067808E+1 -2.0509303E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 1.000H2O = BiOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -1.099 + delta_h 17.221 #kJ/mol #97asho/sas + -analytic 1.143915E+2 1.6629762E-2 -5.0879279E+3 -4.1936958E+1 3.4368009E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Ca+2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 1.103 + delta_h -8.895 #kJ/mol #Internal calculation + -analytic 8.6860476E+2 1.4583333E-1 -4.8281225E+4 -3.167311E+2 3.0832247E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: Internal calculation; S°: 99aki/zot; Cp: 99aki/zot; V°: 99aki/zot; + +1.000H2AsO4- + 1.000Ca+2 = CaAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.839 + delta_h 113.307 #kJ/mol #Internal calculation + -analytic 2.5836626E+2 3.8536281E-2 -1.5534058E+4 -9.4530772E+1 1.1707092E+5 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 + delta_h 7.149 #kJ/mol #Internal calculation + -analytic 7.8430049E+2 1.2981026E-1 -4.3492375E+4 -2.8572394E+2 2.63E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 + delta_h -5.857 #kJ/mol #Internal calculation + -analytic 1.56211E+3 2.5579437E-1 -8.5800777E+4 -5.6981616E+2 5.2211638E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ca+2 = CaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.107 + delta_h 29.530 #kJ/mol #82plu/bus + -analytic 6.9542939E+2 1.1632931E-1 -3.6152348E+4 -2.5684303E+2 1.7402592E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: 82plu/bus; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 + #References = LogK/DGf: 00per/pal; + #References = LogK/DGf: 00per/pal; V°: Default value; + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.719 + delta_h 5.541 #kJ/mol #97sve/sho + -analytic 8.5112291E+2 1.3865645E-1 -4.7741292E+4 -3.0905372E+2 2.9435917E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ca+2 = CaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.745 + #References = LogK/DGf: 07mar/acc; + #References = LogK/DGf: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ca+2 = CaH2AsO4+ + -llnl_gamma 4.1 + log_k 1.398 + delta_h -3.075 #kJ/mol #Internal calculation + -analytic 8.1838467E+2 1.309461E-1 -4.5283605E+4 -2.9716863E+2 2.7715193E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaH2PO4+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h 7.776 #kJ/mol #Internal calculation + -analytic 9.2198728E+2 1.44563E-1 -4.9725223E+4 -3.3475721E+2 2.8023976E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000H2AsO4- + 1.000Ca+2 = CaHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.080 + delta_h 9.480 #kJ/mol #Internal calculation + -analytic 8.505557E+2 1.3673726E-1 -4.5213965E+4 -3.1174192E+2 2.4561126E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.370 + delta_h 17.564 #kJ/mol #Internal calculation + -analytic 9.1783212E+2 1.44563E-1 -5.0236502E+4 -3.3475721E+2 2.8023976E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000H2O = CaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -12.781 + delta_h 77.207 #kJ/mol #Internal calculation + -analytic 1.3129766E+2 2.1418381E-2 -1.0189734E+4 -4.8224772E+1 2.7032707E+5 + #References = LogK/DGf: 87gar/par; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 + 2.000H2PO4- = CaP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -11.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Ca+2 + 1.000H2PO4- = CaPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.110 + delta_h 38.532 #kJ/mol #Internal calculation + -analytic 1.0277723E+3 1.6138722E-1 -5.7688437E+4 -3.7631665E+2 3.1698606E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000SO4-2 = CaSO4 + -llnl_gamma 3.4 + log_k 2.310 + delta_h 4.291 #kJ/mol #Internal calculation + -analytic 1.720334E+3 2.6573378E-1 -9.4254922E+4 -6.2356103E+2 5.4972745E+6 + #References = LogK/DGf: 53bell/geo; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +2.000HCO3- + 1.000Cd+2 = Cd(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.154 + #References = LogK/DGf: 91rai/fel; + #References = LogK/DGf: 91rai/fel; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +2.000Cd+2 + 1.000H2O = Cd2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.390 + delta_h 49.083 #kJ/mol #06bla/pia + -analytic 6.4452526E+2 9.783847E-2 -3.6589833E+4 -2.3480419E+2 1.8351506E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +4.000Cd+2 + 4.000H2O = Cd4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -32.076 + delta_h 172.135 #kJ/mol #99yun/glu + -analytic 1.3419038E+3 1.9583393E-1 -7.9397739E+4 -4.8792886E+2 3.6696627E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99yun/glu; S°: 99yun/glu; V°: Default value; + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.2 + log_k 1.970 + delta_h -5.521 #kJ/mol #Internal calculation + -analytic 8.0941004E+2 1.3169312E-1 -4.4807432E+4 -2.9412173E+2 2.7881921E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 + delta_h -13.968 #kJ/mol #Internal calculation + -analytic 1.6082169E+3 2.6110353E-1 -8.8756923E+4 -5.8505444E+2 5.5021787E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 + delta_h -29.073 #kJ/mol #Internal calculation + -analytic 1.6305933E+3 2.6642709E-1 -9.142449E+4 -5.9316042E+2 5.9334096E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 + delta_h -44.766 #kJ/mol #Internal calculation + -analytic 1.6152923E+3 2.6481694E-1 -9.192457E+4 -5.8775952E+2 6.2146892E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.627 + delta_h 19.000 #kJ/mol #Internal calculation + -analytic 9.294725E+2 1.444084E-1 -5.1233705E+4 -3.3885674E+2 2.8590555E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +1.000Cd+2 + 1.000F- = CdF+ + -llnl_gamma 4.1 + log_k 1.106 + delta_h 3.153 #kJ/mol #97sve/sho + -analytic 8.6860724E+2 1.3907163E-1 -4.8793028E+4 -3.1489835E+2 3.0119326E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000F- = CdF2 + -llnl_gamma 3.4 + log_k 1.476 + delta_h -8.083 #kJ/mol #97sve/sho + -analytic 1.7658928E+3 2.8400177E-1 -9.8001296E+4 -6.4190608E+2 6.0412892E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdHCO3+ + -llnl_gamma 4.1 + log_k 1.503 + #References = LogK/DGf: 92sti/par; + #References = LogK/DGf: 92sti/par; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = CdHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -2.380 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 1.000H2O = CdO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.901 + delta_h 114.908 #kJ/mol #Internal calculation + -analytic 2.5360367E+2 4.0290623E-2 -1.7872087E+4 -9.3801559E+1 4.917393E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = CdO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -47.482 + delta_h 225.688 #kJ/mol #Internal calculation + -analytic -1.0196666E+3 -1.6933521E-1 4.4897737E+4 3.6868458E+2 -3.573682E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 1.000H2O = CdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.081 + delta_h 54.808 #kJ/mol #Internal calculation + -analytic 1.8391243E+2 2.7018987E-2 -1.2809154E+4 -6.6798446E+1 5.5125943E+5 + #References = LogK/DGf: 81bae/mes; DHf/DHr: Internal calculation; S°: 81bae/mes; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2PO4- = CdP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.110 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000Cd+2 + 1.000S2O3-2 = CdS2O3 + -llnl_gamma 3.4 + log_k 2.459 + delta_h 5.405 #kJ/mol #74nau/ryz + -analytic 1.651486E+3 2.5979388E-1 -9.0543035E+4 -5.9921486E+2 5.326193E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: Default value; + +1.000Cd+2 + 1.000SO4-2 = CdSO4 + -llnl_gamma 3.4 + log_k 3.440 + delta_h 8.700 #kJ/mol #97smi/mar + -analytic 1.7076044E+3 2.670935E-1 -9.4180412E+4 -6.1854172E+2 5.5669977E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Br- + 1.000Ce+3 = CeBr+2 + -llnl_gamma 5.7 + log_k 0.380 + delta_h 3.059 #kJ/mol #95haa/sho + -analytic 8.2693258E+2 1.3442435E-1 -4.6674137E+4 -3.0023701E+2 2.9184796E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000Cl- = CeCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.848 #kJ/mol #95haa/sho + -analytic 8.3468541E+2 1.3664496E-1 -4.7387297E+4 -3.0267925E+2 2.915068E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000Cl- = CeCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.694 #kJ/mol #95haa/sho + -analytic 1.5937511E+3 2.5971223E-1 -8.8186986E+4 -5.7961464E+2 5.2332188E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000Cl- = CeCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 15.775 #kJ/mol #95haa/sho + -analytic 2.2998571E+3 3.7318309E-1 -1.2390706E+5 -8.3884218E+2 7.0909287E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000Cl- = CeCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -2.036 #kJ/mol #95haa/sho + -analytic 1.7735262E+3 2.997484E-1 -9.0032161E+4 -6.529228E+2 4.7996539E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000ClO4- = CeClO4+2 + -llnl_gamma 5.7 + log_k 1.910 + delta_h -49.621 #kJ/mol #95haa/sho + -analytic 7.9639902E+2 1.2548148E-1 -4.4858429E+4 -2.8969599E+2 3.1458152E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.912 + delta_h -2.239 #kJ/mol #95haa/sho + -analytic 8.9003653E+2 1.399476E-1 -4.667524E+4 -3.2597914E+2 2.5325726E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000F- = CeF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.074 #kJ/mol #95haa/sho + -analytic 9.2556331E+2 1.4957752E-1 -5.2486449E+4 -3.3368444E+2 3.1844153E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000F- = CeF2+ + -llnl_gamma 4.1 + log_k 7.351 + delta_h 14.795 #kJ/mol #95haa/sho + -analytic 1.7515304E+3 2.8132856E-1 -9.65276E+4 -6.3411408E+2 5.7577706E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000F- = CeF3 + -llnl_gamma 3.4 + log_k 9.634 + delta_h -6.097 #kJ/mol #95haa/sho + -analytic 2.5476445E+3 4.0837409E-1 -1.3652006E+5 -9.2589648E+2 7.9287157E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000F- = CeF4- + -llnl_gamma 3.6 + log_k 11.550 + delta_h -45.853 #kJ/mol #95haa/sho + -analytic 2.5036098E+3 3.9603946E-1 -1.3084927E+5 -9.1159356E+2 7.5035411E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2PO4- = CeH2PO4+2 + -llnl_gamma 5.7 + log_k 1.256 + delta_h -5.935 #kJ/mol #95haa/sho + -analytic 8.6781969E+2 1.388024E-1 -4.9895174E+4 -3.1412105E+2 3.260084E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 8.888 #kJ/mol #95haa/sho + -analytic 8.8257465E+2 1.4152087E-1 -5.101329E+4 -3.1862313E+2 3.2604375E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000IO3- = CeIO3+2 + -llnl_gamma 5.7 + log_k 1.900 + delta_h -21.162 #kJ/mol #95haa/sho + -analytic 8.2463602E+2 1.3171092E-1 -4.6619643E+4 -2.9919542E+2 3.0843268E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000NO3- = CeNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -26.590 #kJ/mol #95haa/sho + -analytic 7.9612577E+2 1.2675841E-1 -4.5076687E+4 -2.8938182E+2 3.0206153E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.404 + delta_h 150.615 #kJ/mol #95haa/sho + -analytic 2.4849638E+2 4.0099364E-2 -1.723781E+4 -8.9431827E+1 2.0028476E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -38.745 + delta_h 288.714 #kJ/mol #95haa/sho + -analytic -1.4934194E+2 -2.7864032E-2 -1.2127248E+3 5.5875909E+1 -1.3591423E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.138 + delta_h 229.099 #kJ/mol #95haa/sho + -analytic 2.4791913E+2 3.571409E-2 -1.7519638E+4 -8.9366091E+1 -4.2787278E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.414 + delta_h 84.925 #kJ/mol #95haa/sho + -analytic 1.8955802E+2 2.9219906E-2 -1.3675377E+4 -6.7123216E+1 4.6893067E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000SO4-2 = CeSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.642 #kJ/mol #95haa/sho + -analytic 1.6476675E+3 2.6134533E-1 -8.9771705E+4 -5.9763179E+2 5.1586415E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 4.000F- + 5.000H+ = CF4 + 3.000H2O + -llnl_gamma 3.4 + log_k -26.875 + delta_h 243.525 #kJ/mol #01sch/sho + -analytic 3.7594031E+3 5.9885315E-1 -2.2411277E+5 -1.3586198E+3 1.3215605E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000CH4 + 1.000Hg+2 = CH3Hg+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.000 + delta_h -12.867 #kJ/mol #Internal calculation + -analytic 8.6387411E+1 9.0151552E-3 -1.0803883E+3 -3.2219217E+1 -2.4243792E+5 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 18bla/bur; V°: Default value; + +1.000CH4 + 1.000Cl- + 1.000Hg+2 = CH3HgCl + 1.000H+ + -llnl_gamma 3.4 + log_k 8.450 + delta_h -51.567 #kJ/mol #Internal calculation + -analytic 6.255863E+2 9.8694212E-2 -2.8238238E+4 -2.2975713E+2 1.4817267E+6 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value; + +1.000CH4 + 1.000H2O + 1.000Hg+2 = CH3HgOH + 2.000H+ + -llnl_gamma 3.4 + log_k -1.531 + delta_h -8.122 #kJ/mol #Internal calculation + -analytic 1.0815377E+2 8.9469616E-3 -2.4384525E+3 -4.0977444E+1 -2.469193E+5 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value; + +1.000CH4 + 1.000HS- + 1.000Hg+2 = CH3HgS- + 2.000H+ + -llnl_gamma 3.6 + log_k 7.000 + #References = LogK/DGf: 18bla/bur; + #References = LogK/DGf: 18bla/bur; V°: Default value; + +1.000CH4 + 1.000HS- + 1.000Hg+2 = CH3HgSH + 1.000H+ + -llnl_gamma 3.4 + log_k 17.500 + #References = LogK/DGf: 18bla/bur; + #References = LogK/DGf: 18bla/bur; V°: Default value; + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000HCO3- + 1.000H+ = CO2 + 1.000H2O + -CO2_llnl_gamma + log_k 6.354 + delta_h -9.160 #kJ/mol #89cox/wag + -analytic 6.8216082E+2 1.1432034E-1 -3.8165149E+4 -2.4658624E+2 2.5136382E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +2.000Co+2 + 1.000H2O = Co2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.831 + delta_h 30.030 #kJ/mol #98ply/zha + -analytic 6.799409E+2 1.0606208E-1 -3.7703166E+4 -2.4942013E+2 1.9766835E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000HCO3- = CO3-2 + 1.000H+ + -llnl_gamma 4.5 + log_k -10.327 + delta_h 14.700 #kJ/mol #89cox/wag + -analytic -7.7058011E+2 -1.2433467E-1 4.2038591E+4 2.7739354E+2 -2.6727243E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +4.000Co+2 + 4.000H2O = Co4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -29.884 + delta_h 149.720 #kJ/mol #98ply/zha + -analytic 1.4185577E+3 2.1228114E-1 -8.2444082E+4 -5.1716074E+2 3.9527286E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Co+2 = CoAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.805 + delta_h 86.431 #kJ/mol #Internal calculation + -analytic 2.394832E+2 3.2348369E-2 -1.3569818E+4 -8.746078E+1 8.8584941E+4 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Co+2 = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 + delta_h -2.167 #kJ/mol #Internal calculation + -analytic 8.0574427E+2 1.3135558E-1 -4.4524051E+4 -2.9329044E+2 2.7312086E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Co+2 = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 + delta_h 4.070 #kJ/mol #89pan/sus + -analytic 1.7082364E+3 2.5831757E-1 -9.2266157E+4 -6.199283E+2 5.1736511E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +3.000Cl- + 1.000Co+2 = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 + delta_h 6.690 #kJ/mol #89pan/sus + -analytic 2.3905305E+3 3.6098046E-1 -1.2943638E+5 -8.6786525E+2 7.2662259E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +4.000Cl- + 1.000Co+2 = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 + delta_h 22.570 #kJ/mol #89pan/sus + -analytic 3.1843876E+3 4.6364335E-1 -1.7210204E+5 -1.152894E+3 9.3588007E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Co+2 = CoCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.097 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h -0.619 #kJ/mol #Internal calculation + -analytic 8.5095337E+2 1.378658E-1 -4.6822342E+4 -3.0933992E+2 2.8380397E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Co+2 = CoH2AsO4+ + -llnl_gamma 4.1 + log_k 0.068 + delta_h -5.168 #kJ/mol #Internal calculation + -analytic 8.1774351E+2 1.278571E-1 -4.5499278E+4 -2.9684761E+2 2.7858691E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Co+2 = CoHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.236 + delta_h 7.924 #kJ/mol #Internal calculation + -analytic 8.9531849E+2 1.4279267E-1 -4.7685424E+4 -3.2794927E+2 2.6044572E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Co+2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 1.893 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000H2PO4- = CoHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.150 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000Co+2 + 1.000H2O = CoO + 2.000H+ + -llnl_gamma 3.4 + log_k -18.601 + delta_h 105.707 #kJ/mol #Internal calculation + -analytic 3.1328181E+2 5.0768623E-2 -2.1353247E+4 -1.1499319E+2 8.1273479E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 2.000H2O = CoO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -46.422 + delta_h 214.485 #kJ/mol #Internal calculation + -analytic -9.6639832E+2 -1.5989582E-1 4.1017755E+4 3.4976688E+2 -3.1468584E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000H2O = CoOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.231 + delta_h 45.961 #kJ/mol #Internal calculation + -analytic 2.2297572E+2 3.3971906E-2 -1.5185488E+4 -8.0960562E+1 7.9368937E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 06bla/pia; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 + #References = LogK/DGf: 51den/mon; + #References = LogK/DGf: 51den/mon; V°: Default value; + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 2.090 #kJ/mol #97smi/mar + -analytic 1.7249035E+3 2.712053E-1 -9.4889438E+4 -6.2584969E+2 5.6377642E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(H2PO4)- + 3.000H+ + -llnl_gamma 3.6 + log_k -4.391 + delta_h 49.800 #kJ/mol #98zie/jon + -analytic 1.321583E+3 1.9751002E-1 -7.2520713E+4 -4.7863243E+2 3.7973918E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(HPO4)-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -13.275 + delta_h 59.600 #kJ/mol #98zie/jon + -analytic 1.4294234E+3 2.1433424E-1 -7.938932E+4 -5.2019187E+2 4.1648548E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(PO4)-3 + 5.000H+ + -llnl_gamma 6.7 + log_k -24.581 + delta_h 116.120 #kJ/mol #98zie/jon + -analytic 1.5430251E+3 2.3115846E-1 -8.8698268E+4 -5.6175132E+2 4.5323178E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 2.000H2PO4- + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + 5.000H+ + -llnl_gamma 9.6 + log_k -22.913 + delta_h 53.950 #kJ/mol #98zie/jon + -analytic 2.3071296E+3 3.451039E-1 -1.2720376E+5 -8.4196735E+2 6.8538475E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.731 + delta_h 32.720 #kJ/mol #76del/hep + -analytic 1.7982728E+3 2.8881186E-1 -9.8928557E+4 -6.5549992E+2 5.661331E+6 + #References = LogK/DGf: 76del/hep; DHf/DHr: 76del/hep; S°: Internal calculation; V°: Default value; + +2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -5.000 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +2.000CrO4-2 + 2.000H+ = Cr2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 14.751 + delta_h -3.753 #kJ/mol #Internal calculation + -analytic 1.5673025E+3 2.514521E-1 -8.6785648E+4 -5.6462916E+2 5.3955261E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + 4.000H+ + -llnl_gamma 15.9 + log_k -10.750 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.657 + delta_h 22.708 #kJ/mol #76del/hep + -analytic 1.1396737E+3 1.8584069E-1 -6.2633207E+4 -4.147693E+2 3.6138545E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 + delta_h -20.200 #kJ/mol #91all/bro + -analytic 9.6874977E+2 1.5500587E-1 -5.1412439E+4 -3.5220401E+2 3.0738695E+6 + #References = LogK/DGf: 91all/bro; DHf/DHr: 91all/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.1354893E+3 1.8607048E-1 -6.2019908E+4 -4.1321779E+2 3.5690754E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.7746314E+3 2.8873337E-1 -9.7134949E+4 -6.4633968E+2 5.6616502E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrH2PO4+2 + -llnl_gamma 5.7 + log_k 2.549 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.200 + #References = LogK/DGf: 71sil/mar; + #References = LogK/DGf: 71sil/mar; V°: Default value; + +1.000Cr+3 + 1.000H2O = CrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.841 + delta_h 98.557 #kJ/mol #Internal calculation + -analytic 2.6719511E+2 4.3344511E-2 -1.6800539E+4 -9.6449621E+1 4.4876034E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = CrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -27.652 + delta_h 203.812 #kJ/mol #Internal calculation + -analytic -1.4181637E+2 -2.4795424E-2 -8.8480997E+2 5.371086E+1 -7.4486152E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000CrO4-2 + 2.000H+ = CrO3Cl- + 1.000H2O + -llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol #76del/hep + -analytic 2.079232E+3 3.3092138E-1 -1.1480449E+5 -7.5273593E+2 6.9190961E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cr+2 + 1.000H2O = CrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.301 + delta_h 30.313 #kJ/mol #Internal calculation + -analytic 3.2728308E+2 5.2421472E-2 -1.8976264E+4 -1.1946254E+2 9.8097547E+5 + #References = LogK/DGf: 83mic/deb; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97sho/sas; + +1.000Cr+3 + 1.000H2O = CrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -3.571 + delta_h 38.068 #kJ/mol #Internal calculation + -analytic 2.3314727E+2 3.6201743E-2 -1.5165555E+4 -8.3278255E+1 8.3740288E+5 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Br- + 1.000Cs+ = CsBr + -llnl_gamma 3.4 + log_k 0.022 + delta_h 7.047 #kJ/mol #97sve/sho + -analytic 6.4329231E+2 9.9916955E-2 -3.5069999E+4 -2.3350243E+2 1.9868872E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cs+ = CsCl + -llnl_gamma 3.4 + log_k -0.126 + delta_h 9.828 #kJ/mol #97sve/sho + -analytic 5.3671191E+2 8.4468653E-2 -2.9379828E+4 -1.9485009E+2 1.6589284E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 0.982 + delta_h -1.802 #kJ/mol #97sve/sho + -analytic 5.4186384E+2 8.5367942E-2 -2.9035394E+4 -1.9709354E+2 1.6664179E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000H2O = CsOH + 1.000H+ + -llnl_gamma 3.4 + log_k -15.678 + delta_h 73.808 #kJ/mol #97asho/sas + -analytic 3.1858552E+1 -1.5007639E-4 -4.3079828E+3 -1.2547063E+1 -1.7745211E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 2.000HS- = Cu(HS)2- + -llnl_gamma 3.6 + log_k 16.880 + delta_h -86.990 #kJ/mol #01aki/zot + -analytic 1.0004589E+3 1.569816E-1 -4.9906901E+4 -3.6323139E+2 3.1822069E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 4.000NH3 = Cu(NH3)4+2 + -llnl_gamma 5.7 + log_k 12.350 + delta_h -89.045 #kJ/mol #Internal calculation + -analytic 6.5057285E+2 7.6875021E-2 -3.4924021E+4 -2.3104824E+2 2.4629175E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 2.000H2O = Cu(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -16.183 + delta_h -1.706 #kJ/mol #Internal calculation + -analytic -4.8525575E+2 -8.2823109E-2 2.7721816E+4 1.7070319E+2 -1.9206929E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cu+2 + 1.000H2O = Cu2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -6.401 + delta_h 24.661 #kJ/mol #Internal calculation + -analytic 6.4115019E+2 1.0512591E-1 -3.5425412E+4 -2.3517192E+2 1.9414761E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+2 + 2.000H2O = Cu2(OH)2+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -10.432 + delta_h 73.916 #kJ/mol #Internal calculation + -analytic 6.5455072E+2 1.052044E-1 -3.8383385E+4 -2.3821514E+2 1.9411569E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+ + 3.000HS- = Cu2S(HS)2-2 + 1.000H+ + -llnl_gamma 4.7 + log_k 29.300 + delta_h -227.532 #kJ/mol #Internal calculation + -analytic 2.3103904E+3 3.4433386E-1 -1.1328616E+5 -8.4148785E+2 6.9707492E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +3.000Cu+2 + 4.000H2O = Cu3(OH)4+2 + 4.000H+ + -llnl_gamma 5.7 + log_k -21.104 + delta_h 109.827 #kJ/mol #Internal calculation + -analytic 9.6115092E+2 1.578851E-1 -5.6844365E+4 -3.5217063E+2 2.9114161E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -9.325 + delta_h 76.057 #kJ/mol #Internal calculation + -analytic 2.626073E+2 3.5516884E-2 -1.4171376E+4 -9.5619907E+1 1.4350145E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Cu+2 = CuCl+ + -llnl_gamma 4.1 + log_k 0.830 + delta_h 6.359 #kJ/mol #Internal calculation + -analytic 8.3390521E+2 1.3507993E-1 -4.6804817E+4 -3.0257864E+2 2.8753437E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cu+ = CuCl + -llnl_gamma 3.4 + log_k 3.601 + delta_h -11.542 #kJ/mol #Internal calculation + -analytic 6.9681754E+2 1.1145523E-1 -3.6152723E+4 -2.5390211E+2 2.051111E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cl- + 1.000Cu+2 = CuCl2 + -llnl_gamma 3.4 + log_k 0.600 + delta_h 13.649 #kJ/mol #Internal calculation + -analytic 1.6510546E+3 2.6756367E-1 -9.2495163E+4 -5.9955609E+2 5.650422E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Cu+ = CuCl2- + -llnl_gamma 3.6 + log_k 4.813 + delta_h -1.390 #kJ/mol #Internal calculation + -analytic 9.3079385E+2 1.494387E-1 -4.9495748E+4 -3.3804517E+2 2.8396488E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +3.000Cl- + 1.000Cu+2 = CuCl3- + -llnl_gamma 3.6 + log_k -1.280 + delta_h 21.876 #kJ/mol #Internal calculation + -analytic 1.6530252E+3 2.6875422E-1 -9.5507799E+4 -5.9904871E+2 6.0631898E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Cu+ = CuCl3-2 + -llnl_gamma 4.7 + log_k 4.593 + delta_h -24.914 #kJ/mol #Internal calculation + -analytic 8.1933075E+2 1.3272212E-1 -4.2717224E+4 -2.9893016E+2 2.5466317E+6 + #References = LogK/DGf: 05liu/mcp; DHf/DHr: Internal calculation; S°: 05liu/mcp; Cp: 05liu/mcp; V°: 05liu/mcp; + +4.000Cl- + 1.000Cu+2 = CuCl4-2 + -llnl_gamma 4.7 + log_k -3.980 + delta_h 27.657 #kJ/mol #Internal calculation + -analytic 1.646818E+3 2.6794805E-1 -9.7852707E+4 -5.9597E+2 6.4182616E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cu+2 = CuCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.560 + delta_h 14.258 #kJ/mol #Internal calculation + -analytic 9.9493512E+2 1.4805212E-1 -5.3947175E+4 -3.6147969E+2 2.9122183E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000F- = CuF+ + -llnl_gamma 4.1 + log_k 1.580 + delta_h 12.707 #kJ/mol #Internal calculation + -analytic 9.0349106E+2 1.4391531E-1 -5.1152201E+4 -3.2670735E+2 3.1256667E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Cu+2 = CuH2AsO3+ + -llnl_gamma 4.1 + log_k 7.054 + delta_h -46.255 #kJ/mol #Internal calculation + -analytic 6.4048192E+2 9.7286724E-2 -3.1510789E+4 -2.3336288E+2 1.8396788E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Cu+2 = CuH2AsO4+ + -llnl_gamma 4.1 + log_k 1.760 + delta_h -10.919 #kJ/mol #Internal calculation + -analytic 8.3708326E+2 1.3054379E-1 -4.6267199E+4 -3.0355991E+2 2.8512706E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cu+ + 1.000H2PO4- = CuH2PO4 + -llnl_gamma 3.4 + log_k 0.870 + delta_h 0.072 #kJ/mol #Internal calculation + -analytic 7.5823266E+2 1.1422352E-1 -4.0572596E+4 -2.7506552E+2 2.2485098E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuH2PO4+ + -llnl_gamma 4.1 + log_k 1.140 + delta_h -5.145 #kJ/mol #Internal calculation + -analytic 8.9465245E+2 1.4956644E-1 -4.8398894E+4 -3.2681514E+2 2.9252836E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.241 + delta_h 4.151 #kJ/mol #Internal calculation + -analytic 9.0174376E+2 1.4276292E-1 -4.7805103E+4 -3.3001007E+2 2.6115411E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Cu+2 = CuHCO3+ + -llnl_gamma 4.1 + log_k 1.840 + delta_h 8.599 #kJ/mol #Internal calculation + -analytic 8.9894018E+2 1.4805212E-1 -4.9182002E+4 -3.2696172E+2 2.9122183E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.960 + delta_h 18.003 #kJ/mol #Internal calculation + -analytic 9.8806398E+2 1.4956644E-1 -5.38128E+4 -3.5928849E+2 2.9252836E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 1.000HS- = CuHS + -llnl_gamma 3.4 + log_k 13.020 + delta_h -49.570 #kJ/mol #Internal calculation + -analytic 7.2535776E+2 1.1352028E-1 -3.5911324E+4 -2.6273887E+2 2.168426E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000NO2- = CuNO2+ + -llnl_gamma 4.1 + log_k 1.960 + delta_h -5.953 #kJ/mol #Internal calculation + -analytic 9.1084088E+2 1.4749476E-1 -4.978949E+4 -3.3134417E+2 3.0248528E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000NO3- = CuNO3+ + -llnl_gamma 4.1 + log_k 0.500 + delta_h -7.587 #kJ/mol #Internal calculation + -analytic 8.7787692E+2 1.4269939E-1 -4.7836804E+4 -3.2011231E+2 2.8996803E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2O = CuO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.201 + delta_h 85.087 #kJ/mol #Internal calculation + -analytic -8.7149135E+1 -1.3485807E-2 1.1918581E+3 3.0620115E+1 -4.2633991E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = CuO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -39.742 + delta_h 178.319 #kJ/mol #Internal calculation + -analytic -9.8990166E+2 -1.6461176E-1 4.5503226E+4 3.5779639E+2 -3.4422913E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 1.000H2O = CuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.951 + delta_h 50.497 #kJ/mol #Internal calculation + -analytic 2.0602498E+2 3.0281135E-2 -1.3784298E+4 -7.4298786E+1 6.2900562E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 1.000H2O = CuOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.555 + delta_h 100.371 #kJ/mol #Internal calculation + -analytic -4.1481835E+2 -3.801405E-2 2.4684244E+4 1.4405042E+2 -2.190106E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000SO4-2 = CuSO4 + -llnl_gamma 3.4 + log_k 2.350 + delta_h 7.300 #kJ/mol #07pow/bro + -analytic 1.7631488E+3 2.7073722E-1 -9.6741388E+4 -6.3863896E+2 5.6201604E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: 07pow/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Dy+3 = DyCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.769 #kJ/mol #95haa/sho + -analytic 8.3240482E+2 1.3607074E-1 -4.72526E+4 -3.0188268E+2 2.911125E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Dy+3 = DyCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.245 #kJ/mol #95haa/sho + -analytic 1.6092072E+3 2.6228525E-1 -8.9639636E+4 -5.8502132E+2 5.4069277E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Dy+3 = DyCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 8.709 #kJ/mol #95haa/sho + -analytic 2.3531558E+3 3.829353E-1 -1.2811742E+5 -8.5790436E+2 7.5362961E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Dy+3 = DyCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -14.298 #kJ/mol #95haa/sho + -analytic 2.2301534E+3 3.6216901E-1 -1.1943024E+5 -8.1506523E+2 6.9711425E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.316 + delta_h -7.263 #kJ/mol #95haa/sho + -analytic 7.3151175E+2 1.1889994E-1 -3.6613025E+4 -2.6980602E+2 1.8792518E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000F- = DyF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 23.183 #kJ/mol #95haa/sho + -analytic 9.2537808E+2 1.4948246E-1 -5.2430454E+4 -3.3346772E+2 3.1781321E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000F- = DyF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.519 #kJ/mol #95haa/sho + -analytic 1.7736739E+3 2.8506069E-1 -9.8272375E+4 -6.4162369E+2 5.9406617E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 3.000F- = DyF3 + -llnl_gamma 3.4 + log_k 10.880 + delta_h -12.087 #kJ/mol #95haa/sho + -analytic 2.6024499E+3 4.1812618E-1 -1.4078655E+5 -9.4495822E+2 8.374077E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 4.000F- = DyF4- + -llnl_gamma 3.6 + log_k 13.016 + delta_h -57.465 #kJ/mol #95haa/sho + -analytic 2.6223269E+3 4.1563229E-1 -1.3980488E+5 -9.5321842E+2 8.3873693E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2PO4- = DyH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.629 #kJ/mol #95haa/sho + -analytic 8.6571276E+2 1.3816756E-1 -4.9784606E+4 -3.1346556E+2 3.2609892E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.024 #kJ/mol #95haa/sho + -analytic 8.7431568E+2 1.400267E-1 -5.0541461E+4 -3.1574276E+2 3.2404154E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000NO3- = DyNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -30.398 #kJ/mol #95haa/sho + -analytic 7.9613206E+2 1.2634232E-1 -4.5042889E+4 -2.8965026E+2 3.0344417E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.111 + delta_h 145.698 #kJ/mol #95haa/sho + -analytic 2.2134729E+2 3.5633866E-2 -1.5304395E+4 -7.9858383E+1 7.5843612E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.468 + delta_h 253.849 #kJ/mol #95haa/sho + -analytic -1.5670382E+2 -2.9389413E-2 5.8222508E+2 5.8571782E+1 -1.3232983E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.818 + delta_h 217.576 #kJ/mol #95haa/sho + -analytic 2.6362394E+2 3.8631017E-2 -1.8018305E+4 -9.5260401E+1 -3.3875445E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.828 + delta_h 79.083 #kJ/mol #95haa/sho + -analytic 1.6882254E+2 2.5734929E-2 -1.198771E+4 -5.9863348E+1 3.5660503E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000SO4-2 = DySO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.765 #kJ/mol #95haa/sho + -analytic 1.6458326E+3 2.6071025E-1 -8.928871E+4 -5.9710723E+2 5.079193E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Er+3 = ErCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 12.603 #kJ/mol #95haa/sho + -analytic 8.2676712E+2 1.3504078E-1 -4.67563E+4 -2.9993639E+2 2.8700137E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Er+3 = ErCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.374 #kJ/mol #95haa/sho + -analytic 1.5960588E+3 2.5983481E-1 -8.8470728E+4 -5.8051678E+2 5.3013509E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Er+3 = ErCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.091 #kJ/mol #95haa/sho + -analytic 2.3306175E+3 3.7922048E-1 -1.2590783E+5 -8.504052E+2 7.3299428E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Er+3 = ErCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.785 #kJ/mol #95haa/sho + -analytic 2.1932191E+3 3.5535427E-1 -1.1596956E+5 -8.0257333E+2 6.6554384E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.169 + delta_h -8.973 #kJ/mol #95haa/sho + -analytic 7.3934469E+2 1.1995466E-1 -3.6987359E+4 -2.7265916E+2 1.9072191E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000F- = ErF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 24.137 #kJ/mol #95haa/sho + -analytic 9.2008982E+2 1.4857189E-1 -5.2017464E+4 -3.3155023E+2 3.133967E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000F- = ErF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 13.054 #kJ/mol #95haa/sho + -analytic 1.7618166E+3 2.8294036E-1 -9.7221306E+4 -6.3744761E+2 5.8319659E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 3.000F- = ErF3 + -llnl_gamma 3.4 + log_k 11.026 + delta_h -12.424 #kJ/mol #95haa/sho + -analytic 2.5806326E+3 4.1441135E-1 -1.3874827E+5 -9.3745897E+2 8.1677234E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 4.000F- = ErF4- + -llnl_gamma 3.6 + log_k 13.236 + delta_h -60.342 #kJ/mol #95haa/sho + -analytic 2.6019304E+3 4.1141589E-1 -1.3733497E+5 -9.4648565E+2 8.1144297E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2PO4- = ErH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.605117E+2 1.3715286E-1 -4.9285741E+4 -3.1171805E+2 3.2236187E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6599887E+2 1.3856721E-1 -4.9872667E+4 -3.1286569E+2 3.1926771E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000NO3- = ErNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -33.891 #kJ/mol #95haa/sho + -analytic 7.9270518E+2 1.2553468E-1 -4.4610395E+4 -2.8862531E+2 3.0060762E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.964 + delta_h 143.738 #kJ/mol #95haa/sho + -analytic 2.2763044E+2 3.6632863E-2 -1.5948969E+4 -8.1967483E+1 1.5996727E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.588 + delta_h 246.957 #kJ/mol #95haa/sho + -analytic -1.5372142E+2 -2.8947515E-2 6.8194187E+1 5.7811757E+1 -1.2015005E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.305 + delta_h 213.151 #kJ/mol #95haa/sho + -analytic 2.8747002E+2 4.269491E-2 -1.9686474E+4 -1.0371082E+2 -1.6448388E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.755 + delta_h 77.916 #kJ/mol #95haa/sho + -analytic 1.7672529E+2 2.6971445E-2 -1.2734861E+4 -6.2551071E+1 4.418032E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000SO4-2 = ErSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.059 #kJ/mol #95haa/sho + -analytic 1.6363856E+3 2.5910227E-1 -8.883243E+4 -5.9363228E+2 5.0546786E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+2 = EuCl+ + -llnl_gamma 4.1 + log_k 0.321 + delta_h 8.611 #kJ/mol #95haa/sho + -analytic 8.7689106E+2 1.4309214E-1 -5.0463111E+4 -3.1771985E+2 3.2177901E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+3 = EuCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 13.850 #kJ/mol #95haa/sho + -analytic 8.238151E+2 1.3443343E-1 -4.6518539E+4 -2.9884573E+2 2.8377358E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+3 = EuCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 18.617 #kJ/mol #95haa/sho + -analytic 1.5865848E+3 2.5819383E-1 -8.7692605E+4 -5.7710225E+2 5.2039588E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+2 = EuCl2 + -llnl_gamma 3.4 + log_k 1.229 + delta_h 5.891 #kJ/mol #95haa/sho + -analytic 1.6456329E+3 2.6723309E-1 -9.4211704E+4 -5.9644348E+2 6.0241509E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+3 = EuCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 11.329 #kJ/mol #95haa/sho + -analytic 2.3076256E+3 3.7460572E-1 -1.2432252E+5 -8.4187845E+2 7.1478641E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+2 = EuCl3- + -llnl_gamma 3.6 + log_k 1.989 + delta_h -3.227 #kJ/mol #95haa/sho + -analytic 1.8618067E+3 3.0434429E-1 -1.0853988E+5 -6.7402E+2 7.227534E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+3 = EuCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -9.682 #kJ/mol #95haa/sho + -analytic 2.1620221E+3 3.5015112E-1 -1.1348436E+5 -7.9130159E+2 6.3462481E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+2 = EuCl4-2 + -llnl_gamma 4.7 + log_k 2.824 + delta_h -19.999 #kJ/mol #95haa/sho + -analytic 1.916995E+3 3.1639231E-1 -1.1392685E+5 -6.9342232E+2 7.9503781E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.221 #kJ/mol #95haa/sho + -analytic 7.2456116E+2 1.1771798E-1 -3.6310087E+4 -2.6720946E+2 1.8604618E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 1.000F- = EuF+ + -llnl_gamma 4.1 + log_k -1.382 + delta_h 17.118 #kJ/mol #95haa/sho + -analytic 9.0224383E+2 1.4533312E-1 -5.267501E+4 -3.2649187E+2 3.3422662E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.482 + delta_h 23.440 #kJ/mol #95haa/sho + -analytic 9.1671907E+2 1.4780499E-1 -5.1730846E+4 -3.3048004E+2 3.1070113E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 7.791 + delta_h 14.031 #kJ/mol #95haa/sho + -analytic 1.7496003E+3 2.8072103E-1 -9.629607E+4 -6.3330131E+2 5.7367301E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 2.000F- = EuF2 + -llnl_gamma 3.4 + log_k -2.031 + delta_h 17.703 #kJ/mol #95haa/sho + -analytic 1.8014906E+3 2.9000867E-1 -1.0370843E+5 -6.5304643E+2 6.5578913E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.293 + delta_h -9.114 #kJ/mol #95haa/sho + -analytic 2.5563965E+3 4.0979671E-1 -1.3701018E+5 -9.2893272E+2 7.9856509E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 3.000F- = EuF3- + -llnl_gamma 3.6 + log_k -2.461 + delta_h 3.810 #kJ/mol #95haa/sho + -analytic 1.8653631E+3 3.0178367E-1 -1.1030823E+5 -6.7525371E+2 7.3822715E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 4.000F- = EuF4- + -llnl_gamma 3.6 + log_k 12.283 + delta_h -52.158 #kJ/mol #95haa/sho + -analytic 2.5367016E+3 4.0101664E-1 -1.3298926E+5 -9.2331586E+2 7.7116295E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 4.000F- = EuF4-2 + -llnl_gamma 4.7 + log_k -2.743 + delta_h -37.366 #kJ/mol #95haa/sho + -analytic 2.0277848E+3 3.2467665E-1 -1.2234194E+5 -7.3335734E+2 8.6805463E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2PO4- = EuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -6.925 #kJ/mol #95haa/sho + -analytic 8.5703543E+2 1.3656607E-1 -4.9058459E+4 -3.1037682E+2 3.185406E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuHCO3+2 + -llnl_gamma 5.7 + log_k 1.642 + delta_h 8.441 #kJ/mol #95haa/sho + -analytic 8.6818797E+2 1.3879631E-1 -4.9995692E+4 -3.1358177E+2 3.1731665E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000NO3- = EuNO3+2 + -llnl_gamma 5.7 + log_k 0.874 + delta_h -32.212 #kJ/mol #95haa/sho + -analytic 7.8646976E+2 1.2464808E-1 -4.4100868E+4 -2.8615161E+2 2.9529873E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.331 + delta_h 148.075 #kJ/mol #95haa/sho + -analytic 2.2765249E+2 3.6505777E-2 -1.5847506E+4 -8.2011819E+1 1.0829636E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.494 + delta_h 261.329 #kJ/mol #95haa/sho + -analytic -1.5920807E+2 -2.9821979E-2 4.7543806E+2 5.9502961E+1 -1.353429E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.405 + delta_h 222.296 #kJ/mol #95haa/sho + -analytic 3.7116681E+2 5.628658E-2 -2.3756441E+4 -1.3463576E+2 -4.6802414E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.901 + delta_h 80.374 #kJ/mol #95haa/sho + -analytic 1.7258446E+2 2.6194621E-2 -1.2357342E+4 -6.1092439E+1 3.8405339E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000SO4-2 = EuSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 20.264 #kJ/mol #95haa/sho + -analytic 1.6444036E+3 2.6037942E-1 -8.9254214E+4 -5.9652657E+2 5.076988E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000HCO3- + 1.000Fe+3 = Fe(CO3)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -1.053 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +2.000HCO3- + 1.000Fe+2 = Fe(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.690 + delta_h -10.380 #kJ/mol #Internal calculation + -analytic 1.6792207E+3 2.4368936E-1 -8.998357E+4 -6.1370379E+2 4.8722193E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 + delta_h -36.849 #kJ/mol #Internal calculation + -analytic 1.6097764E+3 2.5928073E-1 -8.6157617E+4 -5.8625727E+2 5.2445791E+6 + #References = LogK/DGf: 99dav/phi; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.604 + delta_h 144.982 #kJ/mol #Internal calculation + -analytic -3.5412445E+2 -3.3996622E-2 1.7227197E+4 1.2318536E+2 -1.7723537E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -2.922 + delta_h 56.480 #kJ/mol #76bae/mes + -analytic 9.8561666E+2 1.5463064E-1 -5.3189669E+4 -3.5798472E+2 2.628317E+6 + #References = LogK/DGf: 07ste; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Fe+3 = FeAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -4.427 + delta_h 42.544 #kJ/mol #Internal calculation + -analytic 7.6691918E+2 1.2863321E-1 -3.6919146E+4 -2.8354416E+2 1.3992875E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.980 + delta_h 85.100 #kJ/mol #Internal calculation + -analytic 2.4918198E+2 3.4099947E-2 -1.3982837E+4 -9.0834371E+1 1.1856173E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Fe+2 = FeCl+ + -llnl_gamma 4.1 + log_k -0.160 + delta_h 21.550 #kJ/mol #17bbla + -analytic 8.1211306E+2 1.3182113E-1 -4.6120838E+4 -2.9423909E+2 2.7725831E+6 + #References = LogK/DGf: 04chi; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Fe+3 = FeCl+2 + -llnl_gamma 5.7 + log_k 1.520 + delta_h 22.480 #kJ/mol #17bbla + -analytic 8.1445764E+2 1.3244659E-1 -4.5719558E+4 -2.9480872E+2 2.7025839E+6 + #References = LogK/DGf: 00tag/dia; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Fe+3 = FeCl2+ + -llnl_gamma 4.1 + log_k 0.700 + delta_h 22.180 #kJ/mol #17bbla + -analytic 1.8008911E+3 2.8747526E-1 -9.8236714E+4 -6.5463437E+2 5.6390215E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Fe+2 = FeCl2 + -llnl_gamma 3.4 + log_k -1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6056019E+3 2.6112437E-1 -8.8964588E+4 -5.8478635E+2 5.3521165E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Fe+3 = FeCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.607 + delta_h -49.765 #kJ/mol #Internal calculation + -analytic 1.1016241E+3 1.7767788E-1 -5.6871574E+4 -4.0520415E+2 3.3951924E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000HCO3- + 1.000Fe+2 = FeCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.140 + delta_h 14.400 #kJ/mol #17bbla + -analytic 9.679726E+2 1.4816095E-1 -5.293247E+4 -3.5269522E+2 2.9308987E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Fe+2 + 1.000H2O = FeCO3OH- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.358 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +1.000CrO4-2 + 1.000Fe+3 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 + delta_h 19.100 #kJ/mol #96bbar/pal + -analytic 1.8409988E+3 2.9366224E-1 -1.0087706E+5 -6.6638423E+2 5.9126109E+6 + #References = LogK/DGf: 96bbar/pal; DHf/DHr: 96bbar/pal; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Fe+2 = FeF+ + -llnl_gamma 4.1 + log_k 1.430 + delta_h 0.150 #kJ/mol #Internal calculation + -analytic 8.7587621E+2 1.4031911E-1 -4.8713189E+4 -3.178321E+2 2.9830234E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Fe+3 = FeF+2 + -llnl_gamma 5.7 + log_k 6.000 + delta_h 20.832 #kJ/mol #Internal calculation + -analytic 9.0321706E+2 1.4595301E-1 -5.0109539E+4 -3.2568539E+2 2.9532654E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Fe+3 = FeH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.485 + delta_h -47.156 #kJ/mol #Internal calculation + -analytic 6.861598E+2 1.010876E-1 -3.5091E+4 -2.4860876E+2 2.1377338E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeH2AsO4+ + -llnl_gamma 4.1 + log_k 2.966 + delta_h -20.323 #kJ/mol #Internal calculation + -analytic 8.173727E+2 1.278786E-1 -4.4686163E+4 -2.9663667E+2 2.7869956E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeH2AsO4+2 + -llnl_gamma 5.7 + log_k 4.433 + delta_h -26.990 #kJ/mol #Internal calculation + -analytic 8.8043002E+2 1.3378917E-1 -4.8973152E+4 -3.1805275E+2 3.1442912E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Fe+2 + 1.000H2PO4- = FeH2PO4+ + -llnl_gamma 4.1 + log_k 2.693 + #References = LogK/DGf: 72bnri, 76smi/mar; + #References = LogK/DGf: 72bnri, 76smi/mar; V°: Default value; + +1.000Fe+3 + 1.000H2PO4- = FeH2PO4+2 + -llnl_gamma 5.7 + log_k 5.423 + #References = LogK/DGf: 72cnri; + #References = LogK/DGf: 72cnri; V°: Default value; + +1.000H2AsO4- + 1.000Fe+2 = FeHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.435 + delta_h 3.862 #kJ/mol #Internal calculation + -analytic 8.9223042E+2 1.421203E-1 -4.734188E+4 -3.2673886E+2 2.5993229E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.142 + delta_h -13.135 #kJ/mol #Internal calculation + -analytic 7.6208406E+2 1.2019338E-1 -3.7827005E+4 -2.7878925E+2 1.9503984E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Fe+2 = FeHCO3+ + -llnl_gamma 4.1 + log_k 1.440 + delta_h 3.626 #kJ/mol #Internal calculation + -analytic 9.521787E+2 1.4816095E-1 -5.1457764E+4 -3.4565212E+2 2.9308987E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000Fe+3 + 1.000H2PO4- = FeHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.674 + delta_h -29.668 #kJ/mol #Internal calculation + -analytic 1.1187415E+3 1.7919221E-1 -5.8323333E+4 -4.0866572E+2 3.4082578E+6 + #References = LogK/DGf: 65lah; DHf/DHr: Internal calculation; S°: 65lah; V°: Default value; + +1.000Fe+2 + 1.000H2PO4- = FeHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.608 + #References = LogK/DGf: 72bnri; + #References = LogK/DGf: 72bnri; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 + 1.000H+ = FeHSO4+ + -llnl_gamma 4.1 + log_k 1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6672872E+3 2.7084605E-1 -9.272565E+4 -6.0568591E+2 5.6388409E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 + 1.000H+ = FeHSO4+2 + -llnl_gamma 5.7 + log_k 2.480 + delta_h 75.275 #kJ/mol #Internal calculation + -analytic 1.921485E+3 3.0036299E-1 -1.0795589E+5 -6.9313976E+2 6.1031346E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 1.000H2O = FeO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.601 + delta_h 119.662 #kJ/mol #76bae/mes + -analytic 2.9801735E+2 4.8033373E-2 -2.1047608E+4 -1.0934625E+2 7.3112082E+5 + #References = LogK/DGf: 04chi; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.483 + delta_h 79.606 #kJ/mol #97asho/sas + -analytic 2.4453735E+2 3.9811555E-2 -1.3316723E+4 -8.8609916E+1 1.8080609E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.501 + delta_h 55.228 #kJ/mol #76bae/mes + -analytic 2.0044169E+2 3.0052015E-2 -1.394772E+4 -7.2506144E+1 6.480235E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.191 + delta_h 35.903 #kJ/mol #Internal calculation + -analytic 1.8256378E+2 2.847781E-2 -1.0694132E+4 -6.5541931E+1 4.2687247E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2PO4- = FePO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.626 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 = FeSO4+ + -llnl_gamma 4.1 + log_k 4.250 + delta_h 26.000 #kJ/mol #17bbla + -analytic 1.9864651E+3 3.0036299E-1 -1.0858023E+5 -7.1783875E+2 6.1031346E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 = FeSO4 + -llnl_gamma 3.4 + log_k 2.440 + delta_h 8.400 #kJ/mol #17bbla + -analytic 1.7511642E+3 2.7084605E-1 -9.6361704E+4 -6.3437191E+2 5.6388409E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Ga+3 + 2.000H2O = Ga(OH)2+ + 2.000H+ + -llnl_gamma 4.5 + log_k -7.270 + delta_h 74.711 #kJ/mol #Internal calculation + -analytic -9.322444E+2 -1.7256427E-1 4.3134662E+4 3.4785755E+2 -2.5780056E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 3.000H2O = Ga(OH)3 + 3.000H+ + -llnl_gamma 3.0 + log_k -11.924 + delta_h 104.965 #kJ/mol #Internal calculation + -analytic -9.2015042E+2 -1.7507184E-1 4.0677481E+4 3.445661E+2 -2.5437331E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 4.000H2O = Ga(OH)4- + 4.000H+ + -llnl_gamma 4.5 + log_k -15.633 + delta_h 106.332 #kJ/mol #99dia/sch + -analytic -1.342829E+3 -2.4411019E-1 6.3111904E+4 4.97759E+2 -3.8555639E+6 + #References = LogK/DGf: 99dia/sch; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +1.000Ga+3 + 1.000H2O = GaOH+2 + 1.000H+ + -llnl_gamma 4.5 + log_k -2.836 + delta_h 93.041 #kJ/mol #Internal calculation + -analytic 2.0217371E+2 1.66864E-2 -1.72604E+4 -6.5163316E+1 8.1329418E+5 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Cl- + 1.000Gd+3 = GdCl+2 + -llnl_gamma 5.7 + log_k -0.053 + delta_h 14.848 #kJ/mol #95haa/sho + -analytic 8.2939993E+2 1.3564543E-1 -4.693983E+4 -3.0089682E+2 2.8526372E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Gd+3 = GdCl2+ + -llnl_gamma 4.1 + log_k -0.392 + delta_h 20.988 #kJ/mol #95haa/sho + -analytic 1.5972152E+3 2.602796E-1 -8.8497171E+4 -5.8088986E+2 5.2434214E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Gd+3 = GdCl3 + -llnl_gamma 3.4 + log_k -0.804 + delta_h 15.944 #kJ/mol #95haa/sho + -analytic 2.3148468E+3 3.7577571E-1 -1.252276E+5 -8.4411193E+2 7.2027801E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Gd+3 = GdCl4- + -llnl_gamma 3.6 + log_k -1.216 + delta_h -1.574 #kJ/mol #95haa/sho + -analytic 2.1880502E+3 3.5487598E-1 -1.1553806E+5 -8.0028406E+2 6.4621111E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.837 + delta_h -4.804 #kJ/mol #95haa/sho + -analytic 7.1898344E+2 1.1724319E-1 -3.6101843E+4 -2.65239E+2 1.8335482E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Gd+3 = GdF+2 + -llnl_gamma 5.7 + log_k 4.254 + delta_h 21.107 #kJ/mol #95haa/sho + -analytic 9.2090464E+2 1.4871256E-1 -5.1959824E+4 -3.3213443E+2 3.1227998E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Gd+3 = GdF2+ + -llnl_gamma 4.1 + log_k 7.636 + delta_h 11.154 #kJ/mol #95haa/sho + -analytic 1.7544539E+3 2.8176381E-1 -9.6609943E+4 -6.351642E+2 5.7672383E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Gd+3 = GdF3 + -llnl_gamma 3.4 + log_k 10.212 + delta_h -11.536 #kJ/mol #95haa/sho + -analytic 2.5626765E+3 4.1096658E-1 -1.3754757E+5 -9.3116571E+2 8.0405607E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Gd+3 = GdF4- + -llnl_gamma 3.6 + log_k 12.275 + delta_h -52.254 #kJ/mol #95haa/sho + -analytic 2.5335377E+3 4.0124876E-1 -1.3314097E+5 -9.2202279E+2 7.7468286E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2PO4- = GdH2PO4+2 + -llnl_gamma 5.7 + log_k 0.662 + delta_h -4.679 #kJ/mol #95haa/sho + -analytic 8.6261287E+2 1.3781172E-1 -4.9518141E+4 -3.1236628E+2 3.1979618E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdHCO3+2 + -llnl_gamma 5.7 + log_k 1.341 + delta_h 10.143 #kJ/mol #95haa/sho + -analytic 8.7789277E+2 1.4065577E-1 -5.0654894E+4 -3.1707264E+2 3.1988156E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000NO3- = GdNO3+2 + -llnl_gamma 5.7 + log_k 0.060 + delta_h -25.460 #kJ/mol #95haa/sho + -analytic 7.9142958E+2 1.2589444E-1 -4.4712191E+4 -2.8783408E+2 2.9590175E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.705 + delta_h 150.071 #kJ/mol #95haa/sho + -analytic 2.2786336E+2 3.6738867E-2 -1.5618443E+4 -8.2275166E+1 3.9714967E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.795 + delta_h 263.904 #kJ/mol #95haa/sho + -analytic -1.8390206E+2 -3.3109244E-2 2.4553508E+3 6.8032643E+1 -1.5644536E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.633 + delta_h 223.954 #kJ/mol #95haa/sho + -analytic 2.2889116E+2 3.2627784E-2 -1.5762248E+4 -8.2787565E+1 -5.8069709E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.276 + delta_h 81.996 #kJ/mol #95haa/sho + -analytic 1.6984519E+2 2.6018714E-2 -1.1975007E+4 -6.0299596E+1 3.1054152E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000SO4-2 = GdSO4+ + -llnl_gamma 4.1 + log_k 3.348 + delta_h 19.640 #kJ/mol #95haa/sho + -analytic 1.6474744E+3 2.6115913E-1 -8.9441961E+4 -5.9776996E+2 5.0795308E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ge(OH)4 = GeO(OH)3- + 1.000H+ + -llnl_gamma 4.5 + log_k -9.309 + delta_h 27.364 #kJ/mol #98pok/sch + -analytic -2.3900584E+2 -5.2430474E-2 9.7373089E+3 8.88644E+1 -6.4175606E+5 + #References = LogK/DGf: 98pok/sch; DHf/DHr: Internal calculation; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +3.000H2AsO3- + 6.000HS- + 8.000H+ = H2As3S6- + 9.000H2O + -llnl_gamma 3.6 + log_k 100.896 + delta_h -503.405 #kJ/mol #Internal calculation + -analytic 4.9991939E+3 8.103392E-1 -2.476806E+5 -1.8164716E+3 1.6495466E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CrO4-2 + 2.000H+ = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 + delta_h 39.595 #kJ/mol #Internal calculation + -analytic 1.3545703E+3 2.1151276E-1 -7.6293524E+4 -4.8721485E+2 4.4587391E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O + 0.666666666666667H+ = H2N2O2 + -llnl_gamma 3.4 + log_k -35.640 + delta_h 210.897 #kJ/mol #97asho/sas + -analytic 5.5135053E+2 8.3220208E-2 -4.1015812E+4 -1.9948206E+2 1.7219364E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = H2P2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.759 + delta_h 24.397 #kJ/mol #Internal calculation + -analytic 9.4821779E+1 1.5740091E-2 -8.6638259E+3 -3.2312144E+1 6.879313E+5 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 2.000H+ = H2PO3F + 1.000H2O + -llnl_gamma 3.4 + log_k 3.725 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000HS- + 1.000H+ = H2S + -llnl_gamma 3.4 + log_k 6.989 + delta_h -22.300 #kJ/mol #89cox/wag + -analytic 7.4840235E+2 1.1981739E-1 -4.1346833E+4 -2.7032197E+2 2.7054412E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000S2O3-2 + 2.000H+ = H2S2O3 + -llnl_gamma 3.4 + log_k 2.320 + delta_h 22.916 #kJ/mol #Internal calculation + -analytic 1.4978457E+3 2.3814241E-1 -8.4048537E+4 -5.4206379E+2 5.0379338E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 2.000H+ = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 + delta_h 20.193 #kJ/mol #Internal calculation + -analytic 1.5238086E+3 2.4187759E-1 -8.5503757E+4 -5.5133352E+2 5.1465289E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 4.000H+ = H2Sb2S4 + 6.000H2O + -llnl_gamma 3.4 + log_k 58.089 + delta_h -307.718 #kJ/mol #Internal calculation + -analytic 2.5377019E+3 4.1753376E-1 -1.2186629E+5 -9.2465532E+2 8.2351176E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000SeO3-2 + 2.000H+ = H2SeO3 + -llnl_gamma 3.4 + log_k 9.859 + delta_h 1.856 #kJ/mol #97asho/sas + -analytic 1.5653221E+3 2.4888692E-1 -8.6809664E+4 -5.6508325E+2 5.3117245E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = H2SiO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -23.270 + delta_h 75.000 #kJ/mol #92gre/fug + -analytic 5.0628236E+2 4.2835675E-2 -3.4394739E+4 -1.8000322E+2 1.639456E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: 92gre/fug; S°: Internal calculation; V°: Default value; + +1.000SO3-2 + 2.000H+ = H2SO3 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.452 #kJ/mol #Internal calculation + -analytic 1.2947587E+3 2.1816277E-1 -7.3029473E+4 -4.6771565E+2 4.5780174E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000VO2+ + 2.000H2O = H2VO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -7.087 + delta_h 47.506 #kJ/mol #97asho/sas + -analytic -1.6588352E+2 -3.4517213E-2 4.0275461E+3 6.3757317E+1 -1.9414525E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000H2AsO3- + 6.000HS- + 9.000H+ = H3As3S6 + 9.000H2O + -llnl_gamma 3.4 + log_k 104.476 + delta_h -520.971 #kJ/mol #Internal calculation + -analytic 5.0101536E+3 8.125097E-1 -2.467788E+5 -1.820706E+3 1.6444457E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- + 1.000H+ = H3AsO4 + -llnl_gamma 3.4 + log_k 2.302 + delta_h 11.056 #kJ/mol #Internal calculation + -analytic 1.6315798E+2 4.072998E-2 -7.3546098E+3 -6.1578275E+1 3.590386E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +2.000H2PO4- + 1.000H+ = H3P2O7- + 1.000H2O + -llnl_gamma 3.6 + log_k 0.491 + delta_h 26.523 #kJ/mol #Internal calculation + -analytic 8.0953847E+2 1.2990245E-1 -4.7077964E+4 -2.9196531E+2 2.8953565E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO2- + 1.000H+ = H3PO2 + -llnl_gamma 3.4 + log_k 1.969 + delta_h 4.727 #kJ/mol #97asho/sas + -analytic 6.8841114E+2 1.0842457E-1 -3.7570856E+4 -2.4947114E+2 2.1818456E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- + 1.000H+ = H3PO3 + -llnl_gamma 3.4 + log_k 1.777 + delta_h 4.700 #kJ/mol #97asho/sas + -analytic 7.1612262E+2 1.1249217E-1 -3.9032373E+4 -2.5960307E+2 2.2579858E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- + 1.000H+ = H3PO4 + -llnl_gamma 3.4 + log_k 2.140 + delta_h 8.480 #kJ/mol #92gre/fug + -analytic 7.1025502E+2 1.1203519E-1 -3.9337065E+4 -2.5690201E+2 2.3206641E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 89bsho/hel; V°: 89bsho/hel; + +1.000VO2+ + 2.000H2O = H3VO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.268 + delta_h 35.811 #kJ/mol #97asho/sas + -analytic 3.4737348E+2 4.8356993E-2 -2.0930147E+4 -1.24101E+2 1.0863345E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 2.000H+ = H4P2O7 + 1.000H2O + -llnl_gamma 3.4 + log_k 1.491 + delta_h 39.160 #kJ/mol #92gre/fug + -analytic 1.5915746E+3 2.5209768E-1 -9.0201163E+4 -5.7514933E+2 5.3743838E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 2.000H2O = HAlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.422 + delta_h 144.672 #kJ/mol #Internal calculation + -analytic 3.4561264E+2 6.0310894E-2 -2.5787154E+4 -1.2375721E+2 1.129243E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +3.000H2AsO3- + 6.000HS- + 7.000H+ = HAs3S6-2 + 9.000H2O + -llnl_gamma 4.7 + log_k 92.989 + delta_h -475.787 #kJ/mol #Internal calculation + -analytic 4.0596965E+3 6.6336637E-1 -1.9822099E+5 -1.4758773E+3 1.3539198E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- = HAsO4-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.960 + delta_h 4.300 #kJ/mol #Internal calculation + -analytic -7.5496385E+2 -1.2127676E-1 4.1238614E+4 2.724917E+2 -2.5259453E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = HBeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -23.242 + delta_h 89.448 #kJ/mol #97asho/sas + -analytic -1.2687707E+2 -2.7577326E-2 -1.2642123E+3 4.6771863E+1 3.2277325E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Br- + 1.000H+ = HBr + -llnl_gamma 3.4 + log_k -8.600 + delta_h 73.414 #kJ/mol #18las/bla + -analytic -2.5897713E+2 -2.5546307E-2 9.8674943E+3 9.3502034E+1 -5.7484365E+5 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +1.000BrO- + 1.000H+ = HBrO + -llnl_gamma 3.4 + log_k 8.576 + delta_h -18.890 #kJ/mol #97asho/sas + -analytic 7.2538439E+2 1.148023E-1 -3.88363E+4 -2.6179537E+2 2.4015962E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = HCdO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -33.302 + delta_h 156.474 #kJ/mol #Internal calculation + -analytic -3.0951893E+2 -5.4688749E-2 8.3874974E+3 1.1156503E+2 -1.0373718E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000H+ = HCl + -llnl_gamma 3.4 + log_k -0.710 + delta_h -12.298 #kJ/mol #Internal calculation + -analytic 4.7680293E+2 9.0812819E-2 -2.5456962E+4 -1.7702289E+2 1.6734984E+6 + #References = LogK/DGf: 97tag/zot; DHf/DHr: Internal calculation; S°: 99aki/zot, d'apres 97tag/zot; Cp: 99aki/zot, d'apres 97tag/zot; V°: 99aki/zot, d'apres 97tag/zot; + +1.000ClO- + 1.000H+ = HClO + -llnl_gamma 3.4 + log_k 7.550 + delta_h -13.281 #kJ/mol #97asho/sas + -analytic 7.2521427E+2 1.147631E-1 -3.9121157E+4 -2.617469E+2 2.4008033E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ClO2- + 1.000H+ = HClO2 + -llnl_gamma 3.4 + log_k 1.979 + delta_h 14.650 #kJ/mol #97asho/sas + -analytic 7.8823184E+2 1.2433314E-1 -4.4591623E+4 -2.8450217E+2 2.6863984E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 1.000H+ = HCN + -llnl_gamma 3.4 + log_k 9.236 + delta_h -43.612 #kJ/mol #93sho/mck + -analytic 6.7984155E+2 1.0836058E-1 -3.6475824E+4 -2.4584018E+2 2.4661309E+6 + #References = LogK/DGf: 93sho/mck; DHf/DHr: Internal calculation; S°: 93sho/mck; Cp: 93sho/mck; V°: 93sho/mck; + +1.000Co+2 + 2.000H2O = HCoO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.702 + delta_h 139.444 #kJ/mol #Internal calculation + -analytic -1.5068561E+2 -3.116226E-2 -1.6802729E+3 5.4958317E+1 -1.8494349E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = HCrO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.192 + delta_h 154.241 #kJ/mol #97asho/sas + -analytic 4.1185363E+2 6.4897144E-2 -2.5827678E+4 -1.4869592E+2 6.373717E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 1.000H+ = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 + delta_h 7.379 #kJ/mol #97asho/sas + -analytic 8.4378241E+2 1.3502825E-1 -4.7404104E+4 -3.037181E+2 2.9338129E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = HCuO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -26.602 + delta_h 139.438 #kJ/mol #Internal calculation + -analytic 4.6058039E+1 2.3361402E-3 -7.4761642E+3 -1.8185832E+1 -2.9172674E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H+ = HF + -llnl_gamma 3.4 + log_k 3.208 + delta_h 13.871 #kJ/mol #89bsho/hel + -analytic 6.6852284E+2 1.0837606E-1 -3.7234833E+4 -2.4152987E+2 2.2142303E+6 + #References = LogK/DGf: 89bsho/hel; DHf/DHr: Internal calculation; S°: 89bsho/hel; Cp: 89bsho/hel; V°: 89bsho/hel; + +2.000F- + 1.000H+ = HF2- + -llnl_gamma 3.6 + log_k 2.630 + delta_h 20.783 #kJ/mol #88sho/hel + -analytic 7.3982947E+2 1.1859444E-1 -4.0367467E+4 -2.6775489E+2 2.2558689E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -14.302 + delta_h 150.625 #kJ/mol #Internal calculation + -analytic 3.2853473E+2 5.0357636E-2 -1.9143962E+4 -1.1889896E+2 5.0313883E+4 + #References = LogK/DGf: 07ste; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.932 + delta_h 152.121 #kJ/mol #Internal calculation + -analytic -1.7417344E+2 -3.4755142E-2 -2.4333271E+2 6.3714895E+1 -3.7678014E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -2.404 + delta_h 73.943 #kJ/mol #97asho/sas + -analytic 2.5312717E+2 4.1789098E-2 -1.454566E+4 -9.040826E+1 4.0050254E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 2.000H2O = HfO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -10.671 + delta_h 101.647 #kJ/mol #97asho/sas + -analytic 6.8189581E+2 1.1294646E-1 -4.0735993E+4 -2.4738855E+2 2.0031066E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfOH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.205 + delta_h 28.209 #kJ/mol #97asho/sas + -analytic 2.2758035E+2 3.5899887E-2 -1.4701237E+4 -8.0521313E+1 8.9465128E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000HS- = Hg(HS)2 + -llnl_gamma 3.4 + log_k 39.759 + delta_h -194.111 #kJ/mol #Internal calculation + -analytic 1.5703216E+3 2.4882639E-1 -7.6283746E+4 -5.687585E+2 5.1969628E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000H2O = Hg(OH)2 + 2.000H+ + -llnl_gamma 3.4 + log_k -6.077 + delta_h 50.266 #kJ/mol #Internal calculation + -analytic 2.971886E+2 4.0966815E-2 -1.7978686E+4 -1.0663777E+2 7.7240412E+5 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 12bla; Cp: 05bes/app; V°: 05bes/app; + +1.000HCO3- + 1.000Hg+2 + 1.000H2O = Hg(OH)CO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.095 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg2+2 + 1.000H2O = Hg2(OH)+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.000 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +2.000Hg+2 + 1.000H2O = Hg2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -3.331 + delta_h 12.803 #kJ/mol #76bae/mes + -analytic 6.0697682E+2 9.0887971E-2 -3.2328388E+4 -2.2128194E+2 1.6508927E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +3.000Hg+2 + 3.000H2O = Hg3(OH)3+3 + 3.000H+ + -llnl_gamma 8.2 + log_k -6.420 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Hg+2 + 1.000Cl- = HgCl+ + -llnl_gamma 4.1 + log_k 7.210 + delta_h -32.683 #kJ/mol #Internal calculation + -analytic 8.3901583E+2 1.3660114E-1 -4.5239944E+4 -3.0460502E+2 2.927023E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Hg+2 = HgCl2 + -llnl_gamma 3.4 + log_k 13.980 + delta_h -72.022 #kJ/mol #Internal calculation + -analytic 1.6287495E+3 2.6423846E-1 -8.7764608E+4 -5.9148288E+2 5.7245183E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Hg+2 = HgCl3- + -llnl_gamma 3.6 + log_k 15.060 + delta_h -87.739 #kJ/mol #Internal calculation + -analytic 1.7509092E+3 2.8618938E-1 -9.6316342E+4 -6.3530694E+2 6.5688389E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Hg+2 = HgCl4-2 + -llnl_gamma 4.7 + log_k 15.420 + delta_h -109.352 #kJ/mol #Internal calculation + -analytic 1.6653853E+3 2.7781516E-1 -9.2970467E+4 -6.0481422E+2 6.7205177E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.050 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000F- + 1.000Hg+2 = HgF+ + -llnl_gamma 4.1 + log_k 1.667 + delta_h -0.202 #kJ/mol #97sve/sho + -analytic 8.7968293E+2 1.4114324E-1 -4.9515548E+4 -3.1880911E+2 3.0980174E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgHCO3+ + -llnl_gamma 4.1 + log_k 5.380 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.587 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2O = HgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.401 + delta_h 30.174 #kJ/mol #Internal calculation + -analytic 2.7849935E+2 4.2311865E-2 -1.7809238E+4 -9.9688771E+1 1.0569599E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000Cl- + 1.000H2O = HgOHCl + 1.000H+ + -llnl_gamma 3.4 + log_k 4.059 + delta_h 0.005 #kJ/mol #76bae/mes + -analytic 9.6186198E+2 1.4814612E-1 -5.1533752E+4 -3.4834297E+2 2.9178616E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -3.962 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 2.000HS- = HgS(HS)- + 1.000H+ + -llnl_gamma 3.6 + log_k 33.628 + delta_h -176.127 #kJ/mol #Internal calculation + -analytic 1.0519009E+3 1.6731094E-1 -4.8800006E+4 -3.8143256E+2 3.4978736E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000HS- = HgS2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k 25.328 + #References = LogK/DGf: 63sch/wid; + #References = LogK/DGf: 63sch/wid; V°: Default value; + +1.000Hg + 1.000HSO5- + 1.000H+ = HgSO4 + 1.000H2O + -llnl_gamma 3.4 + log_k 39.255 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hf+4 + 2.000H2O = HHfO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -5.980 + delta_h 67.509 #kJ/mol #97asho/sas + -analytic 6.5804843E+2 1.0343865E-1 -4.0925588E+4 -2.3620182E+2 2.387873E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 3.000H2O = HHfO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -17.180 + delta_h 131.409 #kJ/mol #97asho/sas + -analytic 1.5398918E+2 1.91636E-2 -1.5488751E+4 -5.2861288E+1 5.2167683E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000H2O = HHgO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -21.102 + delta_h 92.387 #kJ/mol #Internal calculation + -analytic -3.5527596E+2 -6.25913E-2 1.6060615E+4 1.275503E+2 -1.4798029E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = HInO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -12.431 + delta_h 141.752 #kJ/mol #97asho/sas + -analytic 2.9395295E+2 4.4420963E-2 -1.6132337E+4 -1.065324E+2 -1.6997303E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO- + 1.000H+ = HIO + -llnl_gamma 3.4 + log_k 10.629 + delta_h -30.480 #kJ/mol #97asho/sas + -analytic 6.4142751E+2 1.020626E-1 -3.3047675E+4 -2.3170778E+2 2.0409305E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO3- + 1.000H+ = HIO3 + -llnl_gamma 3.4 + log_k 0.806 + delta_h 9.868 #kJ/mol #97asho/sas + -analytic 7.165435E+2 1.1308494E-1 -4.0076773E+4 -2.5940292E+2 2.3859256E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = HMnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -34.787 + delta_h 165.700 #kJ/mol #97asho/sas + -analytic -2.9963926E+2 -5.2516471E-2 7.7242198E+3 1.0769592E+2 -1.0563926E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 + 1.000H+ = HMoO4- + -llnl_gamma 3.6 + log_k 4.398 + delta_h 4.211 #kJ/mol #97asho/sas + -analytic 7.9783743E+2 1.285935E-1 -4.5529953E+4 -2.8764197E+2 2.9050307E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = HN2O2- + 0.333333333333333H+ + -llnl_gamma 3.6 + log_k -42.676 + delta_h 228.610 #kJ/mol #97asho/sas + -analytic -2.2857803E+2 -3.9101606E-2 7.0800973E+2 8.2558503E+1 -8.0898012E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- + 1.000H+ = HNbO3 + -llnl_gamma 3.4 + log_k 7.110 + delta_h -5.781 #kJ/mol #97asho/sas + -analytic 9.7365947E+2 1.5468696E-1 -5.4364891E+4 -3.5110732E+2 3.4191631E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.502 + delta_h 128.446 #kJ/mol #Internal calculation + -analytic -1.1258582E+2 -2.5264697E-2 -4.274717E+3 4.1154062E+1 9.963932E+4 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO2- + 1.000H+ = HNO2 + -llnl_gamma 3.4 + log_k 3.225 + delta_h -14.668 #kJ/mol #97asho/sas + -analytic 6.4401715E+2 1.0196656E-1 -3.4771091E+4 -2.3381642E+2 2.1328223E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO3- + 1.000H+ = HNO3 + -llnl_gamma 3.4 + log_k -1.303 + delta_h 16.890 #kJ/mol #97asho/sas + -analytic 7.1469352E+2 1.122887E-1 -4.0454469E+4 -2.5890316E+2 2.3867006E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Ho+3 = HoCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.309322E+2 1.3592251E-1 -4.7056051E+4 -3.0142496E+2 2.8866799E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Ho+3 = HoCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.744 #kJ/mol #95haa/sho + -analytic 1.6029986E+3 2.6130038E-1 -8.9032768E+4 -5.8291199E+2 5.3400293E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Ho+3 = HoCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 9.832 #kJ/mol #95haa/sho + -analytic 2.3394977E+3 3.8054592E-1 -1.2692221E+5 -8.5313943E+2 7.4092857E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Ho+3 = HoCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -12.427 #kJ/mol #95haa/sho + -analytic 2.2089312E+3 3.5855722E-1 -1.1752417E+5 -8.0770442E+2 6.7659988E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.243 + delta_h -7.432 #kJ/mol #95haa/sho + -analytic 7.2948E+2 1.1872233E-1 -3.6463468E+4 -2.6909319E+2 1.8696978E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Ho+3 = HoF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 22.390 #kJ/mol #95haa/sho + -analytic 9.2355918E+2 1.492425E-1 -5.2178487E+4 -3.3290731E+2 3.1543027E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Ho+3 = HoF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 11.307 #kJ/mol #95haa/sho + -analytic 1.7668602E+3 2.8395888E-1 -9.756201E+4 -6.393358E+2 5.8735454E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Ho+3 = HoF3 + -llnl_gamma 3.4 + log_k 11.026 + delta_h -13.048 #kJ/mol #95haa/sho + -analytic 2.5885746E+3 4.1573691E-1 -1.3948256E+5 -9.4019374E+2 8.2470724E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Ho+3 = HoF4- + -llnl_gamma 3.6 + log_k 13.163 + delta_h -57.927 #kJ/mol #95haa/sho + -analytic 2.595255E+3 4.1115554E-1 -1.3747819E+5 -9.4382429E+2 8.1655191E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2PO4- = HoH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -7.549 #kJ/mol #95haa/sho + -analytic 8.6398498E+2 1.3798195E-1 -4.9561363E+4 -3.1290174E+2 3.2354358E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.399 #kJ/mol #95haa/sho + -analytic 8.740355E+2 1.4007946E-1 -5.0409724E+4 -3.1571701E+2 3.2189804E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000NO3- = HoNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -29.818 #kJ/mol #95haa/sho + -analytic 7.9393439E+2 1.2608575E-1 -4.4812596E+4 -2.8888825E+2 3.0068428E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.038 + delta_h 145.778 #kJ/mol #95haa/sho + -analytic 2.2407397E+2 3.6160052E-2 -1.5435642E+4 -8.0847231E+1 8.2668698E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.468 + delta_h 254.473 #kJ/mol #95haa/sho + -analytic -1.5775613E+2 -2.9424924E-2 7.2063971E+2 5.8902822E+1 -1.3428981E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.525 + delta_h 216.527 #kJ/mol #95haa/sho + -analytic 2.603044E+2 3.8111555E-2 -1.7689378E+4 -9.407076E+1 -3.6358229E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.755 + delta_h 79.039 #kJ/mol #95haa/sho + -analytic 1.7051224E+2 2.6095428E-2 -1.2060168E+4 -6.0480107E+1 3.6062857E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000SO4-2 = HoSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.183 #kJ/mol #95haa/sho + -analytic 1.6455968E+3 2.6077336E-1 -8.9276752E+4 -5.9705121E+2 5.0760809E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000H2PO4- = HP2O7-3 + 1.000H2O + 1.000H+ + -llnl_gamma 6.7 + log_k -8.409 + delta_h 27.426 #kJ/mol #Internal calculation + -analytic -5.6732929E+2 -9.3832759E-2 2.7021233E+4 2.0729311E+2 -1.4815617E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 2.000H2O = HPbO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -27.202 + delta_h 130.486 #kJ/mol #Internal calculation + -analytic -3.6756019E+2 -6.4891308E-2 1.6117043E+4 1.3143972E+2 -1.7414527E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- = HPO3-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.144 + delta_h 0.516 #kJ/mol #97asho/sas + -analytic -7.7016322E+2 -1.2356824E-1 4.2208561E+4 2.7809446E+2 -2.563151E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 1.000H+ = HPO3F- + 1.000H2O + -llnl_gamma 3.6 + log_k 2.919 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = HPO4-2 + 1.000H+ + -llnl_gamma 4.0 + log_k -7.212 + delta_h 3.600 #kJ/mol #89cox/wag + -analytic -7.466061E+2 -1.2024182E-1 4.0983107E+4 2.6925857E+2 -2.5313893E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O3-2 + 1.000H+ = HS2O3- + -llnl_gamma 3.6 + log_k 1.720 + delta_h 8.253 #kJ/mol #Internal calculation + -analytic 7.6374275E+2 1.2282727E-1 -4.3349734E+4 -2.7623629E+2 2.6917567E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 1.000H+ = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 + delta_h 3.818 #kJ/mol #Internal calculation + -analytic 7.6785921E+2 1.2335334E-1 -4.3510905E+4 -2.7760746E+2 2.7308809E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 3.000H+ = HSb2S4- + 6.000H2O + -llnl_gamma 3.6 + log_k 53.028 + delta_h -302.105 #kJ/mol #Internal calculation + -analytic 2.0735093E+3 3.4443133E-1 -9.5834763E+4 -7.5796985E+2 6.5607411E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Sc+3 + 2.000H2O = HScO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.096 + delta_h 164.044 #kJ/mol #97asho/sas + -analytic 2.8354404E+2 4.2565645E-2 -1.6343969E+4 -1.0286017E+2 -2.659603E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 + 1.000H+ = HSeO3- + -llnl_gamma 3.6 + log_k 7.286 + delta_h -5.164 #kJ/mol #97asho/sas + -analytic 7.9466768E+2 1.2793535E-1 -4.4347573E+4 -2.8632224E+2 2.8181559E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO4-2 + 1.000H+ = HSeO4- + -llnl_gamma 3.6 + log_k 1.906 + delta_h 17.563 #kJ/mol #97asho/sas + -analytic 7.9284475E+2 1.2748453E-1 -4.5582806E+4 -2.8605958E+2 2.8243941E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = HSiO3- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -9.819 + delta_h 26.884 #kJ/mol #Internal calculation + -analytic -1.8375672E+2 -5.0579914E-2 4.6983651E+3 7.0958395E+1 -2.0642699E+5 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Sn+2 + 2.000H2O = HSnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -16.587 + delta_h 69.671 #kJ/mol #97asho/sas + -analytic -3.493042E+2 -6.1507829E-2 1.6925159E+4 1.2555105E+2 -1.4559988E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO3-2 + 1.000H+ = HSO3- + -llnl_gamma 4.2 + log_k 7.170 + delta_h 3.667 #kJ/mol #Internal calculation + -analytic 8.1037351E+2 1.3067603E-1 -4.535994E+4 -2.9173714E+2 2.8319627E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 + 1.000H+ = HSO4- + -llnl_gamma 3.6 + log_k 1.982 + delta_h 22.440 #kJ/mol #04chi + -analytic 8.1698008E+2 1.2949832E-1 -4.7437431E+4 -2.9402094E+2 2.9364246E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 2.000H2O = HTlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -3.302 + delta_h 100.748 #kJ/mol #Internal calculation + -analytic 1.4438534E+2 1.8619426E-2 -2.2648729E+3 -5.3249839E+1 -1.2337586E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000U+4 + 2.000H2O = HUO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -4.991 + delta_h 96.790 #kJ/mol #97bsho/sas + -analytic 4.2213458E+2 6.7242242E-2 -2.4043395E+4 -1.5172768E+2 7.9192177E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 2.000H2O = HUO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -21.190 + delta_h 202.729 #kJ/mol #97bsho/sas + -analytic 2.0720196E+2 2.8823161E-2 -1.2882635E+4 -7.4999805E+1 -7.28472E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 3.000H2O = HUO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -16.557 + delta_h 104.650 #kJ/mol #97bsho/sas + -analytic 1.8339274E+2 2.3291824E-2 -1.678554E+4 -6.4303956E+1 7.5744435E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = HUO4- + 3.000H+ + -llnl_gamma 3.6 + log_k -19.233 + delta_h 72.175 #kJ/mol #97bsho/sas + -analytic -3.1939827E+2 -5.428582E-2 1.3137453E+4 1.146927E+2 -1.0233544E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000VO2+ + 2.000H2O = HVO4-2 + 3.000H+ + -llnl_gamma 4.7 + log_k -15.143 + delta_h 62.301 #kJ/mol #97asho/sas + -analytic -6.2765274E+2 -1.1126012E-1 2.3415516E+4 2.3346197E+2 -9.3695934E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000WO4-2 + 1.000H+ = HWO4- + -llnl_gamma 3.6 + log_k 3.592 + delta_h 6.318 #kJ/mol #97asho/sas + -analytic 7.9451317E+2 1.2806542E-1 -4.5447474E+4 -2.8660145E+2 2.8893928E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = HYO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -25.991 + delta_h 221.152 #kJ/mol #97asho/sas + -analytic 2.6793461E+2 3.9922729E-2 -1.8227636E+4 -9.7265274E+1 -3.5702822E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -28.140 + delta_h 144.668 #kJ/mol #14aki/tag + -analytic -2.8915838E+2 -5.200839E-2 8.6724758E+3 1.0491204E+2 -1.0810376E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000ZrO+2 + 1.000H2O = HZrO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.357 + delta_h 2.913 #kJ/mol #97asho/sas + -analytic 3.5560139E+2 5.4759312E-2 -2.3278403E+4 -1.2787202E+2 1.706986E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 2.000H2O = HZrO3- + 3.000H+ + -llnl_gamma 3.6 + log_k -14.263 + delta_h 65.514 #kJ/mol #97asho/sas + -analytic -1.218036E+2 -2.6025908E-2 6.8865585E+2 4.5970138E+1 -6.7540487E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000In+3 = InCl+2 + -llnl_gamma 5.7 + log_k 3.272 + delta_h -5.365 #kJ/mol #97sve/sho + -analytic 8.0564469E+2 1.3148007E-1 -4.3715289E+4 -2.9287704E+2 2.6449007E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000In+3 = InF+2 + -llnl_gamma 5.7 + log_k 4.640 + delta_h 26.865 #kJ/mol #97sve/sho + -analytic 8.9887292E+2 1.4513136E-1 -4.9986234E+4 -3.2431973E+2 2.9031673E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000In+3 + 1.000H2O = InO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -7.828 + delta_h 99.167 #kJ/mol #97asho/sas + -analytic 2.0224088E+2 3.2825218E-2 -1.137909E+4 -7.3174996E+1 -5.5401319E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = InO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.033 + delta_h 182.466 #kJ/mol #97asho/sas + -analytic -1.6540867E+2 -3.0638101E-2 4.1319219E+3 6.1725725E+1 -1.2520057E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 1.000H2O = InOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.016 + delta_h 24.892 #kJ/mol #97asho/sas + -analytic 2.0215457E+2 3.0376701E-2 -1.2788621E+4 -7.2869098E+1 7.0895805E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 1.000K+ + 2.000H2O = KAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -24.224 + delta_h 211.675 #kJ/mol #97apok/hel + -analytic 6.4898432E+2 9.8197261E-2 -4.4681059E+4 -2.3170404E+2 1.841148E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97apok/hel; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000H2AsO4- + 1.000K+ = KAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.003 + delta_h 119.613 #kJ/mol #Internal calculation + -analytic -2.5155995E+2 -5.1873394E-2 1.0009804E+4 9.4532025E+1 -1.2856822E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Br- + 1.000K+ = KBr + -llnl_gamma 3.4 + log_k -1.746 + delta_h 14.345 #kJ/mol #97sve/sho + -analytic 6.5418733E+2 1.0441228E-1 -3.6116244E+4 -2.3806364E+2 2.0573498E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000K+ = KCl + -llnl_gamma 3.4 + log_k -0.500 + delta_h 4.180 #kJ/mol #97smi/mar + -analytic 7.8954315E+2 1.2046911E-1 -4.4722195E+4 -2.8553339E+2 2.7176259E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; Cp: 97bpok/hel; V°: 97bpok/hel; + +1.000H2AsO4- + 1.000K+ = KH2AsO4 + -llnl_gamma 3.4 + log_k -1.903 + delta_h 13.748 #kJ/mol #Internal calculation + -analytic 6.6054606E+2 1.0281261E-1 -3.6976883E+4 -2.3970458E+2 2.1380303E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000K+ = KHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.434 + delta_h 9.920 #kJ/mol #Internal calculation + -analytic 1.4673963E+2 1.732212E-2 -8.6601791E+3 -5.4068442E+1 3.9976775E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.432 + delta_h 31.590 #kJ/mol #97smi/mar + -analytic 8.4152475E+2 1.2701276E-1 -4.7518124E+4 -3.0549408E+2 2.6202354E+6 + #References = LogK/DGf: 89mar/smi; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000K+ = KI + -llnl_gamma 3.4 + log_k -1.606 + delta_h 8.560 #kJ/mol #97sve/sho + -analytic 6.1043989E+2 9.8873976E-2 -3.3332222E+4 -2.2276046E+2 1.9092154E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000K+ + 1.000H2O = KOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.461 + delta_h 66.438 #kJ/mol #Internal calculation + -analytic 1.4239065E+2 1.6361293E-2 -1.1313422E+4 -5.1781943E+1 3.8638962E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000K+ + 2.000H2PO4- = KP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.709 + delta_h 39.592 #kJ/mol #76smi/mar + -analytic 1.6687934E+3 2.5762544E-1 -9.3691143E+4 -6.0894907E+2 5.3098665E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000K+ + 1.000H2PO4- = KPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.260 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000K+ + 1.000SO4-2 = KSO4- + -llnl_gamma 3.6 + log_k 0.880 + delta_h 2.949 #kJ/mol #Internal calculation + -analytic 9.1524972E+2 1.434877E-1 -5.1253575E+4 -3.315177E+2 3.1178195E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000La+3 = LaCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.100 #kJ/mol #95haa/sho + -analytic 8.1634992E+2 1.3260344E-1 -4.6231329E+4 -2.9593873E+2 2.8247841E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000La+3 = LaCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.241 #kJ/mol #95haa/sho + -analytic 1.5772265E+3 2.5601738E-1 -8.725879E+4 -5.7351329E+2 5.1747592E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000La+3 = LaCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 12.158 #kJ/mol #95haa/sho + -analytic 2.2943766E+3 3.7167037E-1 -1.2361533E+5 -8.3685398E+2 7.0938925E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000La+3 = LaCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -7.980 #kJ/mol #95haa/sho + -analytic 2.1478018E+3 3.4713233E-1 -1.1261389E+5 -7.8597533E+2 6.2657631E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.195 + delta_h -1.369 #kJ/mol #95haa/sho + -analytic 8.8069985E+2 1.3716892E-1 -4.6016324E+4 -3.2253412E+2 2.4567447E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000La+3 = LaF+2 + -llnl_gamma 5.7 + log_k 3.895 + delta_h 26.413 #kJ/mol #95haa/sho + -analytic 9.0881585E+2 1.4587257E-1 -5.1579298E+4 -3.2743797E+2 3.0943233E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000La+3 = LaF2+ + -llnl_gamma 4.1 + log_k 6.765 + delta_h 19.514 #kJ/mol #95haa/sho + -analytic 1.7394142E+3 2.784031E-1 -9.6089752E+4 -6.2946264E+2 5.7065496E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000La+3 = LaF3 + -llnl_gamma 3.4 + log_k 8.827 + delta_h -0.995 #kJ/mol #95haa/sho + -analytic 2.5428838E+3 4.0686124E-1 -1.3668365E+5 -9.2390776E+2 7.9316731E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000La+3 = LaF4- + -llnl_gamma 3.6 + log_k 10.524 + delta_h -41.617 #kJ/mol #95haa/sho + -analytic 2.5159075E+3 3.969999E-1 -1.3224947E+5 -9.1569334E+2 7.6129444E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2PO4- = LaH2PO4+2 + -llnl_gamma 5.7 + log_k 1.330 + delta_h -7.975 #kJ/mol #95haa/sho + -analytic 8.4941099E+2 1.3470811E-1 -4.8689854E+4 -3.0739008E+2 3.1716089E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaHCO3+2 + -llnl_gamma 5.7 + log_k 2.009 + delta_h 6.972 #kJ/mol #95haa/sho + -analytic 8.6124314E+2 1.3701914E-1 -4.9646784E+4 -3.1083503E+2 3.1619943E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000NO3- = LaNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -29.415 #kJ/mol #95haa/sho + -analytic 7.7848056E+2 1.2273421E-1 -4.3906053E+4 -2.8300449E+2 2.9375084E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -18.163 + delta_h 159.159 #kJ/mol #95haa/sho + -analytic 2.2239703E+2 3.5067195E-2 -1.6212712E+4 -7.9912578E+1 9.7837946E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -40.798 + delta_h 298.184 #kJ/mol #95haa/sho + -analytic -1.7159293E+2 -3.2272206E-2 -7.3662721E+2 6.4124208E+1 -1.4030409E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -27.897 + delta_h 237.270 #kJ/mol #95haa/sho + -analytic 2.4275405E+2 3.4272614E-2 -1.7828479E+4 -8.7402792E+1 -4.2667646E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.634 + delta_h 85.057 #kJ/mol #95haa/sho + -analytic 1.6651917E+2 2.4643621E-2 -1.234983E+4 -5.8705719E+1 3.7194078E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000SO4-2 = LaSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.143 #kJ/mol #95haa/sho + -analytic 1.6377681E+3 2.572115E-1 -8.8909314E+4 -5.9381884E+2 5.0523657E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Li+ = LiCl + -llnl_gamma 3.4 + log_k -1.499 + delta_h 4.704 #kJ/mol #97sve/sho + -analytic 7.6754981E+2 1.2375957E-1 -4.2240117E+4 -2.7980277E+2 2.4961357E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Li+ + 1.000H2O = LiOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.643 + delta_h 56.014 #kJ/mol #97asho/sas + -analytic 1.189022E+2 1.669755E-2 -8.4427854E+3 -4.4932738E+1 1.757402E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Lu+3 = LuCl+2 + -llnl_gamma 5.7 + log_k -0.045 + delta_h 13.572 #kJ/mol #95haa/sho + -analytic 8.3064858E+2 1.3557662E-1 -4.7247523E+4 -3.0126661E+2 2.9172513E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Lu+3 = LuCl2+ + -llnl_gamma 4.1 + log_k -0.604 + delta_h 15.727 #kJ/mol #95haa/sho + -analytic 1.6101226E+3 2.6205139E-1 -8.9751122E+4 -5.8552003E+2 5.4225656E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Lu+3 = LuCl3 + -llnl_gamma 3.4 + log_k -1.162 + delta_h 3.412 #kJ/mol #95haa/sho + -analytic 2.3529274E+3 3.8350168E-1 -1.2778178E+5 -8.5856737E+2 7.5221913E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Lu+3 = LuCl4- + -llnl_gamma 3.6 + log_k -1.721 + delta_h -25.993 #kJ/mol #95haa/sho + -analytic 2.2401583E+3 3.6276449E-1 -1.1968401E+5 -8.1942912E+2 7.02335E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.023 + delta_h -11.057 #kJ/mol #95haa/sho + -analytic 9.2406266E+2 1.4413121E-1 -4.7864568E+4 -3.3852843E+2 2.5909836E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Lu+3 = LuF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 25.714 #kJ/mol #95haa/sho + -analytic 9.2299835E+2 1.4904399E-1 -5.2422765E+4 -3.3237886E+2 3.1725262E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Lu+3 = LuF2+ + -llnl_gamma 4.1 + log_k 8.524 + delta_h 14.338 #kJ/mol #95haa/sho + -analytic 1.7748057E+3 2.8514005E-1 -9.8383425E+4 -6.4182001E+2 5.9403007E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Lu+3 = LuF3 + -llnl_gamma 3.4 + log_k 11.219 + delta_h -12.652 #kJ/mol #95haa/sho + -analytic 2.6041242E+3 4.1869268E-1 -1.4069815E+5 -9.4562169E+2 8.3599781E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Lu+3 = LuF4- + -llnl_gamma 3.6 + log_k 13.456 + delta_h -64.092 #kJ/mol #95haa/sho + -analytic 2.6641587E+3 4.213141E-1 -1.4179985E+5 -9.6851144E+2 8.5159719E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2PO4- = LuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -13.375 #kJ/mol #95haa/sho + -analytic 8.6590301E+2 1.3785804E-1 -4.9658355E+4 -3.1366862E+2 3.2788531E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 1.528 #kJ/mol #95haa/sho + -analytic 8.6599382E+2 1.3847482E-1 -4.9953347E+4 -3.1285684E+2 3.2307152E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000NO3- = LuNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -41.640 #kJ/mol #95haa/sho + -analytic 8.019714E+2 1.2673884E-1 -4.5031696E+4 -2.9209462E+2 3.0782758E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.305 + delta_h 136.978 #kJ/mol #95haa/sho + -analytic 2.2943238E+2 3.6792722E-2 -1.6134946E+4 -8.2523518E+1 2.3194775E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -31.928 + delta_h 238.950 #kJ/mol #95haa/sho + -analytic -1.6095972E+2 -2.9432083E-2 1.1122665E+2 6.0535033E+1 -1.0984226E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.865 + delta_h 207.023 #kJ/mol #95haa/sho + -analytic 3.1921803E+2 4.8163595E-2 -2.189193E+4 -1.1507882E+2 6.5556739E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.608 + delta_h 74.709 #kJ/mol #95haa/sho + -analytic 1.8512515E+2 2.8070592E-2 -1.3441099E+4 -6.5464972E+1 5.3052023E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000SO4-2 = LuSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.185 #kJ/mol #95haa/sho + -analytic 1.6468397E+3 2.6057133E-1 -8.9434501E+4 -5.974135E+2 5.0976729E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Mg+2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 1.038 + delta_h 1.841 #kJ/mol #Internal calculation + -analytic 8.7719152E+2 1.3812485E-1 -5.0324694E+4 -3.1704995E+2 3.1978381E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 95sho/kor; V°: 95sho/kor; + +4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -39.754 + delta_h 229.187 #kJ/mol #Internal calculation + -analytic 1.3448905E+3 2.2219545E-1 -8.4561812E+4 -4.9120416E+2 4.2830869E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.735 + delta_h 99.689 #kJ/mol #Internal calculation + -analytic 2.724103E+2 3.5612873E-2 -1.6231704E+4 -9.8493145E+1 2.1275459E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mg+2 = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 + delta_h -1.729 #kJ/mol #Internal calculation + -analytic 8.362486E+2 1.3422557E-1 -4.6833261E+4 -3.0373153E+2 2.9090756E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Mg+2 = MgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.347 + delta_h 23.505 #kJ/mol #Internal calculation + -analytic 7.769792E+2 1.2651382E-1 -4.0717685E+4 -2.8627656E+2 2.0351429E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mg+2 = MgF+ + -llnl_gamma 4.1 + log_k 1.149 + delta_h 3.388 #kJ/mol #97sve/sho + -analytic 9.305036E+2 1.4739446E-1 -5.2880884E+4 -3.3670964E+2 3.3093949E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Mg+2 = MgH2AsO3+ + -llnl_gamma 4.1 + log_k 1.674 + delta_h -21.477 #kJ/mol #Internal calculation + -analytic 6.4358587E+2 9.5687384E-2 -3.344971E+4 -2.342365E+2 1.8981183E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Mg+2 = MgH2AsO4+ + -llnl_gamma 4.1 + log_k 1.512 + delta_h -15.687 #kJ/mol #Internal calculation + -analytic 8.3847159E+2 1.2866674E-1 -4.6573309E+4 -3.0382206E+2 2.904498E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgH2PO4+ + -llnl_gamma 4.1 + log_k 1.170 + delta_h 13.510 #kJ/mol #96bou + -analytic 9.8987559E+2 1.525131E-1 -5.3901944E+4 -3.5863715E+2 3.0254769E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.539 + delta_h 10.494 #kJ/mol #Internal calculation + -analytic 9.2236556E+2 1.4553155E-1 -4.9509414E+4 -3.3734707E+2 2.711604E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.303 + delta_h 16.152 #kJ/mol #76smi/mar + -analytic 9.8486594E+2 1.525131E-1 -5.4039945E+4 -3.5863715E+2 3.0254769E+6 + #References = LogK/DGf: 63tay/fra, 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -11.681 + delta_h 62.834 #kJ/mol #Internal calculation + -analytic 2.435508E+2 3.4906997E-2 -1.7787625E+4 -8.7502059E+1 9.3682965E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 + 2.000H2PO4- = MgP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -10.609 + delta_h 45.031 #kJ/mol #76smi/mar + -analytic 1.8187626E+3 2.8312577E-1 -1.0130344E+5 -6.6209214E+2 5.715108E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2PO4- = MgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.710 + delta_h 31.170 #kJ/mol #96bou + -analytic 1.0920963E+3 1.6933732E-1 -6.1181105E+4 -4.001966E+2 3.3929399E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000SO4-2 = MgSO4 + -llnl_gamma 3.4 + log_k 2.230 + delta_h 5.860 #kJ/mol #76smi/mar + -analytic 1.6922933E+3 2.6688291E-1 -9.1845736E+4 -6.1481011E+2 5.3091773E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; Cp: 97mcc/sho; V°: 97mcc/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.330 + delta_h 78.986 #kJ/mol #Internal calculation + -analytic 2.3867904E+2 3.2373438E-2 -1.328689E+4 -8.7779659E+1 9.8538805E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mn+2 = MnCl+ + -llnl_gamma 4.1 + log_k -0.126 + delta_h 19.022 #kJ/mol #97sve/sho + -analytic 8.5360276E+2 1.3944778E-1 -4.8024815E+4 -3.0980373E+2 2.8765919E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mn+2 = MnF+ + -llnl_gamma 4.1 + log_k 0.920 + delta_h 2.479 #kJ/mol #97sve/sho + -analytic 8.8233139E+2 1.4187932E-1 -4.9330512E+4 -3.202196E+2 3.0317368E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnH2AsO4+ + -llnl_gamma 4.1 + log_k 1.006 + delta_h -2.373 #kJ/mol #Internal calculation + -analytic 8.5232998E+2 1.3468648E-1 -4.7596222E+4 -3.0908643E+2 2.9309634E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnH2PO4+ + -llnl_gamma 4.1 + log_k 1.343 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000H2AsO4- + 1.000Mn+2 = MnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.065 + delta_h 9.357 #kJ/mol #Internal calculation + -analytic 8.9132777E+2 1.4178862E-1 -4.7598059E+4 -3.2624407E+2 2.5998729E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.632 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000H2O = MnO + 2.000H+ + -llnl_gamma 3.4 + log_k -22.195 + delta_h 122.917 #kJ/mol #97asho/sas + -analytic 2.6391741E+2 4.249812E-2 -1.8624121E+4 -9.7751419E+1 4.9443928E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = MnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -48.274 + delta_h 235.076 #kJ/mol #97asho/sas + -analytic -1.0163249E+3 -1.6829842E-1 4.5018798E+4 3.6720843E+2 -3.680045E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2O = MnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.613 + delta_h 60.303 #kJ/mol #97asho/sas + -analytic 1.9891301E+2 3.0037154E-2 -1.3547092E+4 -7.2431629E+1 5.4959243E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2PO4- = MnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.344 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000SO4-2 = MnSO4 + -llnl_gamma 3.4 + log_k 1.993 + delta_h 9.555 #kJ/mol #97sve/sho + -analytic 1.6669915E+3 2.6400874E-1 -9.0477378E+4 -6.0575091E+2 5.2127865E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.33333333333333NH3 + 0.333333333333333N2 + 1.000H+ = N2H5+ + -llnl_gamma 4.1 + log_k -19.616 + delta_h 104.619 #kJ/mol #97asho/sas + -analytic 5.8563027E+1 -2.6409537E-3 -9.6379895E+3 -1.9202698E+1 2.1777513E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.33333333333333NH3 + 0.333333333333333N2 + 2.000H+ = N2H6+2 + -llnl_gamma 5.7 + log_k -20.643 + delta_h 95.382 #kJ/mol #97asho/sas + -analytic -9.7146654E+1 -2.8900934E-2 -1.478413E+3 3.7243242E+1 -1.8457957E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = N2O + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.654 + delta_h 42.826 #kJ/mol #01sch/sho + -analytic 1.7863969E+2 3.8081879E-2 -9.2432665E+3 -6.8377311E+1 2.2661515E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = N2O2-2 + 1.33333333333333H+ + -llnl_gamma 4.7 + log_k -53.671 + delta_h 257.189 #kJ/mol #97asho/sas + -analytic -1.0223894E+3 -1.6683336E-1 4.3874461E+4 3.6864883E+2 -3.6351903E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000Na+ + 2.000H2PO4- = Na2P2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -13.620 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Al+3 + 1.000Na+ + 2.000H2O = NaAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -23.631 + delta_h 190.348 #kJ/mol #95pok/hel + -analytic 7.0419419E+2 1.1134123E-1 -4.7487012E+4 -2.5312881E+2 2.1869214E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95pok/hel; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000H2AsO4- + 1.000Na+ = NaAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.867 + delta_h 87.299 #kJ/mol #Internal calculation + -analytic -3.4933341E+2 -7.1708066E-2 1.6125209E+4 1.2933599E+2 -1.535333E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000B(OH)3 + 1.000Na+ + 1.000H2O = NaB(OH)4 + 1.000H+ + -llnl_gamma 3.0 + log_k -8.977 + delta_h 13.466 #kJ/mol #95pok/sch + -analytic -2.9853208E+1 3.3203413E-3 2.8438652E+3 5.8780992E+0 -3.7313403E+5 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Br- + 1.000Na+ = NaBr + -llnl_gamma 3.4 + log_k -1.369 + delta_h 8.228 #kJ/mol #97sve/sho + -analytic 7.7683714E+2 1.2166393E-1 -4.318765E+4 -2.8215325E+2 2.5371295E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Na+ = NaCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.057 + delta_h 32.452 #kJ/mol #Internal calculation + -analytic 8.7000767E+2 1.1461962E-1 -4.8239216E+4 -3.1451953E+2 2.3836494E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000F- + 1.000Na+ = NaF + -llnl_gamma 3.4 + log_k -0.970 + delta_h 7.196 #kJ/mol #97sve/sho + -analytic 8.349296E+2 1.3086137E-1 -4.6137375E+4 -3.0331266E+2 2.6984991E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Na+ = NaH2AsO3 + -llnl_gamma 3.4 + log_k 0.273 + delta_h -8.134 #kJ/mol #Internal calculation + -analytic 5.4981154E+2 8.1312652E-2 -2.8352689E+4 -2.0026573E+2 1.4985828E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Na+ = NaH2AsO4 + -llnl_gamma 3.4 + log_k -1.788 + delta_h 9.245 #kJ/mol #Internal calculation + -analytic 7.4433644E+2 1.1409449E-1 -4.206536E+4 -2.6964583E+2 2.5038843E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Na+ + 1.000H2PO4- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Na+ = NaHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.298 + delta_h 7.794 #kJ/mol #Internal calculation + -analytic 1.8757937E+2 2.0070146E-2 -1.1257017E+4 -6.8100531E+1 5.6937493E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Na+ = NaHCO3 + -llnl_gamma 3.4 + log_k -0.247 + delta_h 11.979 #kJ/mol #Internal calculation + -analytic 7.8588594E+2 1.1461962E-1 -4.319257E+4 -2.8380335E+2 2.3836494E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000Na+ + 2.000H2PO4- = NaHP2O7-2 + 1.000H2O + 1.000H+ + -llnl_gamma 4.7 + log_k -7.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.340 + delta_h 34.940 #kJ/mol #97smi/mar + -analytic 8.9613811E+2 1.3295816E-1 -5.061644E+4 -3.2469905E+2 2.7641778E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000Na+ = NaI + -llnl_gamma 3.4 + log_k -1.553 + delta_h 6.654 #kJ/mol #97sve/sho + -analytic 6.9652453E+2 1.1039538E-1 -3.8647875E+4 -2.5339072E+2 2.2785916E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Na+ + 1.000H2O = NaOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.751 + delta_h 53.395 #kJ/mol #Internal calculation + -analytic 5.6334876E+2 8.5075501E-2 -3.4107556E+4 -2.0591888E+2 1.8192148E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Na+ + 2.000H2PO4- = NaP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.519 + delta_h 38.336 #kJ/mol #76smi/mar + -analytic 1.722698E+3 2.6357083E-1 -9.6548904E+4 -6.2815404E+2 5.4538089E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.070 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Na+ + 1.000SO4-2 = NaSO4- + -llnl_gamma 4.5 + log_k 0.936 + delta_h -2.788 #kJ/mol #Internal calculation + -analytic 9.358708E+2 1.4438495E-1 -5.3022649E+4 -3.3839614E+2 3.3063776E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Cl- + 1.000Nd+3 = NdCl+2 + -llnl_gamma 4.5 + log_k 0.321 + delta_h 14.723 #kJ/mol #Internal calculation + -analytic 8.1545635E+2 1.3290054E-1 -4.5700896E+4 -2.959651E+2 2.7439937E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Nd+3 = NdCl2+ + -llnl_gamma 4.5 + log_k 0.056 + delta_h 20.320 #kJ/mol #Internal calculation + -analytic 1.5608345E+3 2.5357847E-1 -8.5275485E+4 -5.6818794E+2 4.9403665E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Nd+3 = NdCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.733 #kJ/mol #95haa/sho + -analytic 2.2484686E+3 3.6383024E-1 -1.1928654E+5 -8.2107479E+2 6.6276816E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Nd+3 = NdCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -3.159 #kJ/mol #95haa/sho + -analytic 1.6636121E+3 2.8151179E-1 -8.1236994E+4 -6.1456541E+2 3.994219E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.609 + delta_h -4.092 #kJ/mol #95haa/sho + -analytic 7.1584766E+2 1.1644076E-1 -3.5928831E+4 -2.6401012E+2 1.8319354E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Nd+3 = NdF+2 + -llnl_gamma 5.7 + log_k 4.408 + delta_h 22.486 #kJ/mol #95haa/sho + -analytic 9.0700608E+2 1.4596778E-1 -5.0799572E+4 -3.2720315E+2 3.0141621E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Nd+3 = NdF2+ + -llnl_gamma 4.1 + log_k 7.644 + delta_h 13.371 #kJ/mol #95haa/sho + -analytic 1.7189021E+3 2.7521607E-1 -9.3572231E+4 -6.2275063E+2 5.4656127E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Nd+3 = NdF3 + -llnl_gamma 3.4 + log_k 10.000 + delta_h -8.064 #kJ/mol #95haa/sho + -analytic 2.4963871E+3 3.9902123E-1 -1.3185121E+5 -9.0812905E+2 7.4654683E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Nd+3 = NdF4- + -llnl_gamma 3.6 + log_k 11.990 + delta_h -48.613 #kJ/mol #95haa/sho + -analytic 2.0115722E+3 3.2824571E-1 -9.923865E+4 -7.3716381E+2 5.2858774E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2PO4- = NdH2PO4+2 + -llnl_gamma 5.7 + log_k 1.103 + delta_h -5.272 #kJ/mol #95haa/sho + -analytic 8.4864766E+2 1.3506583E-1 -4.8254427E+4 -3.0743224E+2 3.0893002E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdHCO3+2 + -llnl_gamma 5.7 + log_k 1.862 + delta_h 9.057 #kJ/mol #95haa/sho + -analytic 8.6312092E+2 1.3775386E-1 -4.9329531E+4 -3.1183779E+2 3.0885476E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Nd+3 = NdNO3+2 + -llnl_gamma 5.7 + log_k 0.790 + delta_h -27.851 #kJ/mol #95haa/sho + -analytic 7.7708387E+2 1.2304454E-1 -4.3346102E+4 -2.8275638E+2 2.8504883E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.064 + delta_h 154.131 #kJ/mol #95haa/sho + -analytic 2.3819228E+2 3.8116357E-2 -1.6751761E+4 -8.570707E+1 1.4594807E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.059 + delta_h 278.717 #kJ/mol #95haa/sho + -analytic -1.6311882E+2 -3.0299566E-2 1.3119783E+2 6.0862948E+1 -1.417697E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.358 + delta_h 230.105 #kJ/mol #95haa/sho + -analytic 2.4107809E+2 3.4321221E-2 -1.7125691E+4 -8.6887028E+1 -4.6513406E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.121 + delta_h 83.126 #kJ/mol #95haa/sho + -analytic 1.7993266E+2 2.7345024E-2 -1.2939793E+4 -6.3642966E+1 4.1548299E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000SO4-2 = NdSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.640 #kJ/mol #95haa/sho + -analytic 1.6353073E+3 2.5876186E-1 -8.8784189E+4 -5.9319153E+2 5.0547369E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000NO2- + 4.000H+ = NF3 + 2.000H2O + -llnl_gamma 3.4 + log_k -59.035 + delta_h 398.898 #kJ/mol #01sch/sho + -analytic 2.9348049E+3 4.6865606E-1 -1.8594797E+5 -1.0613021E+3 1.033171E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000NH3 + 1.000H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.241 + delta_h -51.750 #kJ/mol #97asho/sas + -analytic 3.7494408E+1 -1.5452368E-3 -6.9560062E+2 -1.1496355E+1 2.655499E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 4.000CN- = Ni(CN)4-2 + -llnl_gamma 4.7 + log_k 34.083 + delta_h -189.579 #kJ/mol #05gam/bug + -analytic 3.1157118E+3 4.8046739E-1 -1.6103564E+5 -1.1305335E+3 1.0015423E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000Ni+2 + 5.000CN- = Ni(CN)5-3 + -llnl_gamma 6.7 + log_k 33.337 + delta_h -203.321 #kJ/mol #05gam/bug + -analytic 3.8659541E+3 5.956038E-1 -2.0178816E+5 -1.4037206E+3 1.2446798E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000H2AsO4- + 1.000Ni+2 = NiAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.665 + delta_h 84.853 #kJ/mol #Internal calculation + -analytic 2.2480603E+2 2.9293092E-2 -1.2692869E+4 -8.1674589E+1 4.1399361E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Ni+2 = NiCl+ + -llnl_gamma 4.1 + log_k 0.151 + delta_h 5.242 #kJ/mol #Internal calculation + -analytic 7.9675849E+2 1.2938975E-1 -4.4201147E+4 -2.8974022E+2 2.6676433E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ni+2 = NiCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.056 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000F- + 1.000Ni+2 = NiF+ + -llnl_gamma 4.1 + log_k 1.501 + delta_h 13.990 #kJ/mol #05gam/bug + -analytic 8.7794739E+2 1.3998113E-1 -4.9222365E+4 -3.1775043E+2 2.9480287E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Ni+2 = NiH2AsO4+ + -llnl_gamma 4.1 + log_k 1.680 + delta_h -9.191 #kJ/mol #Internal calculation + -analytic 8.0557284E+2 1.2506729E-1 -4.4376502E+4 -2.9209319E+2 2.704456E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ni+2 = NiHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.786 + delta_h 12.531 #kJ/mol #Internal calculation + -analytic 8.9542941E+2 1.4271702E-1 -4.783787E+4 -3.2756597E+2 2.5977159E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ni+2 + 2.000H2PO4- = NiHP2O7- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -3.200 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2PO4- = NiHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.091 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.251 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000NO3- + 1.000Ni+2 = NiNO3+ + -llnl_gamma 4.1 + log_k 0.551 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2O = NiO + 2.000H+ + -llnl_gamma 3.4 + log_k -19.501 + delta_h 98.873 #kJ/mol #Internal calculation + -analytic 3.6026241E+2 5.7732513E-2 -2.4281238E+4 -1.3233624E+2 1.059672E+6 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.501 + delta_h 35.577 #kJ/mol #Internal calculation + -analytic 2.3696944E+2 3.6212326E-2 -1.6157506E+4 -8.636598E+1 9.4514802E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2PO4- = NiP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.008 + delta_h 8.643 #kJ/mol #Internal calculation + -analytic 1.7906449E+3 2.8122558E-1 -9.819552E+4 -6.5385543E+2 5.6688658E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Ni+2 + 1.000SO4-2 = NiSO4 + -llnl_gamma 3.4 + log_k 2.420 + delta_h 10.150 #kJ/mol #05gam/bug + -analytic 1.7287472E+3 2.7178368E-1 -9.5601893E+4 -6.2662385E+2 5.6741115E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +0.166666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = NO + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.261 + delta_h 54.740 #kJ/mol #01sch/sho + -analytic 5.4270966E+2 8.8266951E-2 -3.4476911E+4 -1.957306E+2 2.1042284E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000CN- + 0.500O2 = OCN- + -llnl_gamma 3.5 + log_k 48.713 + delta_h -290.559 #kJ/mol #97asho/sas + -analytic -7.470346E+1 -1.2812853E-2 2.0195896E+4 2.5943932E+1 -4.175178E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = OH- + 1.000H+ + -llnl_gamma 3.5 + log_k -14.002 + delta_h 55.815 #kJ/mol #89cox/wag + -analytic -7.0195411E+2 -1.1273948E-1 3.6168089E+4 2.5360011E+2 -2.423262E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = P2O7-4 + 1.000H2O + 2.000H+ + -llnl_gamma 9.6 + log_k -17.810 + delta_h 32.478 #kJ/mol #Internal calculation + -analytic -1.5373765E+3 -2.4808173E-1 8.3161679E+4 5.5500874E+2 -5.2203742E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Pb+2 = Pb(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -3.327 + delta_h 11.685 #kJ/mol #06bla/pia + -analytic 9.2698891E+2 1.4344226E-1 -5.1261042E+4 -3.371417E+2 2.9408009E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +2.000HCO3- + 1.000Pb+2 = Pb(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -10.524 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 + #References = LogK/DGf: 72anri; + #References = LogK/DGf: 72anri; V°: Default value; + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 + delta_h -65.580 #kJ/mol #Internal calculation + -analytic 1.6254117E+3 2.5826405E-1 -8.6954283E+4 -5.8916053E+2 5.5187048E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 + delta_h -73.330 #kJ/mol #Internal calculation + -analytic 1.9733404E+3 3.1294593E-1 -1.0667492E+5 -7.1501176E+2 6.8140498E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 4.000H2O = Pb(OH)4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -38.904 + delta_h 197.475 #kJ/mol #Internal calculation + -analytic 5.0743539E+2 4.8227827E-2 -3.6287128E+4 -1.8195677E+2 9.9820342E+5 + #References = LogK/DGf: 01per/hef; DHf/DHr: Internal calculation; S°: 97cro; V°: Default value; + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +2.000Pb+2 + 1.000H2O = Pb2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -7.180 + #References = LogK/DGf: 99lot/och; + #References = LogK/DGf: 99lot/och; V°: Default value; + +4.000Pb+2 + 4.000H2O = Pb4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -20.634 + delta_h 82.038 #kJ/mol #Internal calculation + -analytic 1.3235532E+3 1.9196939E-1 -7.6329308E+4 -4.8106871E+2 3.9966443E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +6.000Pb+2 + 8.000H2O = Pb6(OH)8+4 + 8.000H+ + -llnl_gamma 11.6 + log_k -42.688 + delta_h 192.158 #kJ/mol #Internal calculation + -analytic 2.0388889E+3 2.8811107E-1 -1.2045783E+5 -7.3992355E+2 5.994328E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.735 + delta_h 95.026 #kJ/mol #Internal calculation + -analytic 3.5533311E+2 5.2767108E-2 -2.0155818E+4 -1.2948352E+2 4.6229891E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Pb+2 = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 + delta_h 4.318 #kJ/mol #Internal calculation + -analytic 8.6381866E+2 1.4020171E-1 -4.7427207E+4 -3.1399054E+2 2.8304505E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Pb+2 = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 + delta_h 7.948 #kJ/mol #Internal calculation + -analytic 1.5426169E+3 2.4867155E-1 -8.4545453E+4 -5.6074042E+2 5.0068443E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Pb+2 = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 + delta_h 7.811 #kJ/mol #Internal calculation + -analytic 1.7729993E+3 2.865683E-1 -9.7270049E+4 -6.448192E+2 5.7832948E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Pb+2 = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 + delta_h 1.324 #kJ/mol #Internal calculation + -analytic 1.7059874E+3 2.7716686E-1 -9.3612476E+4 -6.2096082E+2 5.6251873E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Pb+2 = PbF+ + -llnl_gamma 4.1 + log_k 2.270 + delta_h -4.055 #kJ/mol #Internal calculation + -analytic 8.7137062E+2 1.3980107E-1 -4.7875203E+4 -3.1641801E+2 2.9110495E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000F- + 1.000Pb+2 = PbF2 + -llnl_gamma 3.4 + log_k 3.010 + delta_h -8.880 #kJ/mol #Internal calculation + -analytic 1.7070306E+3 2.7307779E-1 -9.3362198E+4 -6.2056351E+2 5.6219366E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Pb+2 = PbH2AsO3+ + -llnl_gamma 4.1 + log_k 5.172 + delta_h -20.319 #kJ/mol #Internal calculation + -analytic 7.3145269E+2 1.1407821E-1 -3.7319588E+4 -2.6618197E+2 2.0914377E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Pb+2 = PbH2AsO4+ + -llnl_gamma 4.1 + log_k 1.534 + delta_h 6.559 #kJ/mol #Internal calculation + -analytic 9.3632249E+2 1.4861231E-1 -5.2073502E+4 -3.3932426E+2 3.1285274E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Pb+2 = PbH2PO4+ + -llnl_gamma 4.1 + log_k -1.500 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.166 + delta_h 11.030 #kJ/mol #Internal calculation + -analytic 8.6079462E+2 1.356431E-1 -4.6327365E+4 -3.1465411E+2 2.5397679E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Pb+2 = PbHCO3+ + -llnl_gamma 4.1 + log_k 3.443 + #References = LogK/DGf: 89mar/smi; + #References = LogK/DGf: 89mar/smi; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = PbHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.105 + #References = LogK/DGf: 72anri, 76smi/mar; + #References = LogK/DGf: 72anri, 76smi/mar; V°: Default value; + +1.000Pb+2 + 1.000H2O = PbO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.951 + delta_h 97.824 #kJ/mol #Internal calculation + -analytic 1.8259665E+2 2.7874046E-2 -1.2184514E+4 -6.7986728E+1 1.1000287E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 1.000H2O = PbOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.511 + delta_h 4.021 #kJ/mol #Internal calculation + -analytic 8.5257852E+1 1.1377634E-2 -4.2238231E+3 -3.3591773E+1 1.0012203E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Pb+2 = PbP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.478 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000Pb+2 + 1.000SO4-2 = PbSO4 + -llnl_gamma 3.4 + log_k 2.820 + delta_h 6.860 #kJ/mol #Internal calculation + -analytic 1.70316E+3 2.6612736E-1 -9.449375E+4 -6.1682668E+2 5.6487431E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.543 + delta_h 13.311 #kJ/mol #98sas/sho + -analytic 1.832795E+3 2.8730487E-1 -1.0245499E+5 -6.6270289E+2 6.1815203E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 3.000SO4-2 = Pd(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.330 + delta_h 22.791 #kJ/mol #98sas/sho + -analytic 2.0039129E+3 3.1048858E-1 -1.1510724E+5 -7.2128643E+2 7.1730748E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pd+2 = PdCl+ + -llnl_gamma 4.1 + log_k 6.112 + delta_h -30.306 #kJ/mol #98sas/sho + -analytic 8.1838728E+2 1.3409366E-1 -4.3614989E+4 -2.9786625E+2 2.7628525E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pd+2 = PdCl2 + -llnl_gamma 3.4 + log_k 10.728 + delta_h -63.428 #kJ/mol #98sas/sho + -analytic 1.6134783E+3 2.6312616E-1 -8.5772393E+4 -5.8778955E+2 5.4160873E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pd+2 = PdCl3- + -llnl_gamma 3.6 + log_k 13.138 + delta_h -96.181 #kJ/mol #98sas/sho + -analytic 1.6089528E+3 2.6370202E-1 -8.5837979E+4 -5.8634035E+2 5.7181439E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pd+2 = PdCl4-2 + -llnl_gamma 4.7 + log_k 15.138 + delta_h -142.184 #kJ/mol #98sas/sho + -analytic 1.5764809E+3 2.5922264E-1 -8.3560665E+4 -5.7571001E+2 5.8839186E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdO + 2.000H+ + -llnl_gamma 3.4 + log_k -2.184 + delta_h 6.074 #kJ/mol #98sas/sho + -analytic 2.9119088E+2 4.7651938E-2 -1.4350767E+4 -1.0777241E+2 6.4237875E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.989 + delta_h 6.864 #kJ/mol #98sas/sho + -analytic 1.9846565E+2 3.0793354E-2 -1.0840088E+4 -7.2242887E+1 5.7624594E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000SO4-2 = PdSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 5.546 #kJ/mol #98sas/sho + -analytic 1.6703449E+3 2.6532341E-1 -9.0413222E+4 -6.0720656E+2 5.2239121E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000F- + 1.000H2PO4- = PO3F-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.180 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = PO4-3 + 2.000H+ + -llnl_gamma 4.0 + log_k -19.560 + delta_h 18.200 #kJ/mol #89cox/wag + -analytic -1.4841595E+3 -2.40379E-1 8.1179531E+4 5.3408042E+2 -5.1163686E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Pr+3 = PrCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.599 #kJ/mol #95haa/sho + -analytic 8.2254301E+2 1.3443941E-1 -4.6166589E+4 -2.9856825E+2 2.7846877E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Pr+3 = PrCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.070 #kJ/mol #95haa/sho + -analytic 1.5750449E+3 2.563597E-1 -8.6405665E+4 -5.7323523E+2 5.050608E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Pr+3 = PrCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.109 #kJ/mol #95haa/sho + -analytic 2.275443E+3 3.6890619E-1 -1.2146741E+5 -8.306044E+2 6.8416809E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Pr+3 = PrCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -4.157 #kJ/mol #95haa/sho + -analytic 1.7182082E+3 2.9070183E-1 -8.5507347E+4 -6.3375192E+2 4.3909077E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.756 + delta_h -3.380 #kJ/mol #95haa/sho + -analytic 7.2138296E+2 1.1758338E-1 -3.6202729E+4 -2.6611711E+2 1.8416874E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Pr+3 = PrF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.448 #kJ/mol #95haa/sho + -analytic 9.1398371E+2 1.4748891E-1 -5.131259E+4 -3.2975248E+2 3.0542579E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Pr+3 = PrF2+ + -llnl_gamma 4.1 + log_k 7.424 + delta_h 14.875 #kJ/mol #95haa/sho + -analytic 1.7346569E+3 2.7829505E-1 -9.4856483E+4 -6.2834975E+2 5.5784545E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Pr+3 = PrF3 + -llnl_gamma 3.4 + log_k 9.780 + delta_h -6.684 #kJ/mol #95haa/sho + -analytic 2.5234912E+3 4.0409706E-1 -1.3413665E+5 -9.1765819E+2 7.6794616E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Pr+3 = PrF4- + -llnl_gamma 3.6 + log_k 11.697 + delta_h -47.314 #kJ/mol #95haa/sho + -analytic 2.4721985E+3 3.9032509E-1 -1.2770247E+5 -9.0092257E+2 7.174863E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Pr+3 = PrH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -6.015 #kJ/mol #95haa/sho + -analytic 8.5579111E+2 1.3661523E-1 -4.8692969E+4 -3.1006558E+2 3.1303163E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h -13.317 #kJ/mol #95haa/sho + -analytic 8.4631902E+2 1.350292E-1 -4.7807504E+4 -3.0679259E+2 3.0973152E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Pr+3 = PrNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -27.588 #kJ/mol #95haa/sho + -analytic 7.8435293E+2 1.2461399E-1 -4.3847158E+4 -2.8544811E+2 2.8921306E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.284 + delta_h 155.136 #kJ/mol #95haa/sho + -analytic 2.3729949E+2 3.8289818E-2 -1.6589158E+4 -8.5554282E+1 1.1907844E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.573 + delta_h 281.272 #kJ/mol #95haa/sho + -analytic -1.6354321E+2 -3.00551E-2 1.3562404E+2 6.0869811E+1 -1.4348912E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.578 + delta_h 230.986 #kJ/mol #95haa/sho + -analytic 2.4796025E+2 3.5075905E-2 -1.7372222E+4 -8.9468671E+1 -4.7509796E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.268 + delta_h 83.714 #kJ/mol #95haa/sho + -analytic 1.7910838E+2 2.7507621E-2 -1.2763523E+4 -6.3508715E+1 3.8933027E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000SO4-2 = PrSO4+ + -llnl_gamma 4.1 + log_k -3.607 + delta_h 61.106 #kJ/mol #95haa/sho + -analytic 1.6468274E+3 2.6102526E-1 -9.1474449E+4 -5.9754525E+2 5.0788508E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pt+2 + 2.000SO4-2 = Pt(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.858 + delta_h 11.138 #kJ/mol #98sas/sho + -analytic 1.8256106E+3 2.8625795E-1 -1.0194701E+5 -6.6013009E+2 6.1585564E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 3.000SO4-2 = Pt(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.242 + delta_h 22.544 #kJ/mol #98sas/sho + -analytic 1.9956555E+3 3.0926494E-1 -1.1461862E+5 -7.1836054E+2 7.1424438E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pt+2 = PtCl+ + -llnl_gamma 4.1 + log_k 8.692 + delta_h -45.782 #kJ/mol #98sas/sho + -analytic 8.1368089E+2 1.3336855E-1 -4.2477924E+4 -2.9625054E+2 2.7353877E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pt+2 = PtCl2 + -llnl_gamma 3.4 + log_k 15.515 + delta_h -92.745 #kJ/mol #98sas/sho + -analytic 1.6086577E+3 2.6251361E-1 -8.3744187E+4 -5.863356E+2 5.3618039E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pt+2 = PtCl3- + -llnl_gamma 3.6 + log_k 18.526 + delta_h -130.801 #kJ/mol #98sas/sho + -analytic 1.5878896E+3 2.6017069E-1 -8.2562327E+4 -5.7909277E+2 5.5922158E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pt+2 = PtCl4-2 + -llnl_gamma 4.7 + log_k 20.057 + delta_h -177.245 #kJ/mol #98sas/sho + -analytic 1.5484256E+3 2.5438282E-1 -7.970325E+4 -5.6619741E+2 5.7008538E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtO + 2.000H+ + -llnl_gamma 3.4 + log_k 4.435 + delta_h -32.955 #kJ/mol #98sas/sho + -analytic 3.0248248E+2 4.970448E-2 -1.3165226E+4 -1.1185901E+2 7.1803995E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.463 + delta_h -13.841 #kJ/mol #98sas/sho + -analytic 2.0903797E+2 3.2408781E-2 -1.0630587E+4 -7.5961331E+1 6.5597033E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000SO4-2 = PtSO4 + -llnl_gamma 3.4 + log_k 2.990 + delta_h 2.368 #kJ/mol #98sas/sho + -analytic 1.671333E+3 2.6568475E-1 -9.0259416E+4 -6.076424E+2 5.2221217E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.217 + delta_h 13.931 #kJ/mol #97sve/sho + -analytic 6.493888E+2 1.0249979E-1 -3.5678675E+4 -2.3605258E+2 2.008785E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -0.947 + delta_h 13.180 #kJ/mol #97sve/sho + -analytic 6.4893355E+2 1.0345472E-1 -3.5313843E+4 -2.3619228E+2 1.9698829E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 1.000 + delta_h 1.899 #kJ/mol #97sve/sho + -analytic 7.2298773E+2 1.1414094E-1 -3.888063E+4 -2.6290417E+2 2.2158183E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.960 + delta_h 7.975 #kJ/mol #97sve/sho + -analytic 5.9916358E+2 9.5931008E-2 -3.2537894E+4 -2.1835591E+2 1.8413791E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Rb+ + 1.000H2O = RbOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.205 + delta_h 64.213 #kJ/mol #97asho/sas + -analytic 2.2766071E+1 1.618384E-4 -3.0743368E+3 -9.7533177E+0 -2.2881424E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+3 + 2.000SO4-2 = Rh(SO4)2- + -llnl_gamma 3.6 + log_k 2.131 + delta_h 67.868 #kJ/mol #98sas/sho + -analytic 2.5513074E+3 4.0341082E-1 -1.4205323E+5 -9.2337344E+2 8.1624604E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 2.000SO4-2 = Rh(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.513 + delta_h 12.231 #kJ/mol #98sas/sho + -analytic 1.8024932E+3 2.8181216E-1 -1.009668E+5 -6.5150595E+2 6.1115247E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 3.000SO4-2 = Rh(SO4)3-3 + -llnl_gamma 6.7 + log_k 1.969 + delta_h 108.811 #kJ/mol #98sas/sho + -analytic 2.7847149E+3 4.3682783E-1 -1.5921278E+5 -1.0036905E+3 9.296724E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 3.000SO4-2 = Rh(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.110 + delta_h 22.050 #kJ/mol #98sas/sho + -analytic 1.973939E+3 3.0503986E-1 -1.1363504E+5 -7.1026833E+2 7.0999265E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+2 = RhCl+ + -llnl_gamma 4.1 + log_k -0.207 + delta_h 3.515 #kJ/mol #98sas/sho + -analytic 7.9942098E+2 1.3016799E-1 -4.4358864E+4 -2.9094996E+2 2.6916782E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+3 = RhCl+2 + -llnl_gamma 5.7 + log_k 2.022 + delta_h -0.348 #kJ/mol #98sas/sho + -analytic 8.3282981E+2 1.3629335E-1 -4.6668187E+4 -3.0224243E+2 2.93002E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+3 = RhCl2+ + -llnl_gamma 4.1 + log_k 3.303 + delta_h -11.813 #kJ/mol #98sas/sho + -analytic 1.6310643E+3 2.6553912E-1 -8.9750896E+4 -5.933253E+2 5.5326373E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+2 = RhCl2 + -llnl_gamma 3.4 + log_k -0.772 + delta_h -3.394 #kJ/mol #98sas/sho + -analytic 1.592734E+3 2.5933545E-1 -8.7318037E+4 -5.8080651E+2 5.2630806E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+3 = RhCl3 + -llnl_gamma 3.4 + log_k 3.338 + delta_h -32.382 #kJ/mol #98sas/sho + -analytic 2.3666082E+3 3.8724948E-1 -1.2704087E+5 -8.6422958E+2 7.6313648E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+2 = RhCl3- + -llnl_gamma 3.6 + log_k -2.093 + delta_h -20.215 #kJ/mol #98sas/sho + -analytic 1.5502361E+3 2.5286135E-1 -8.5900102E+4 -5.6586836E+2 5.3864651E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+3 = RhCl4- + -llnl_gamma 3.6 + log_k 3.300 + delta_h -72.492 #kJ/mol #98sas/sho + -analytic 2.3207293E+3 3.7507356E-1 -1.2284792E+5 -8.4908606E+2 7.4479114E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+2 = RhCl4-2 + -llnl_gamma 4.7 + log_k -3.297 + delta_h -56.417 #kJ/mol #98sas/sho + -analytic 1.4969138E+3 2.444351E-1 -8.2503761E+4 -5.4840133E+2 5.3881248E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.402 + delta_h 75.962 #kJ/mol #98sas/sho + -analytic 2.4708519E+2 4.0026999E-2 -1.4473707E+4 -8.8962661E+1 3.7836874E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.950 + delta_h 81.032 #kJ/mol #98sas/sho + -analytic 3.1405806E+2 5.1150083E-2 -2.0383153E+4 -1.1576781E+2 8.5046889E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.835 + delta_h 43.198 #kJ/mol #98sas/sho + -analytic 2.2356249E+2 3.3738144E-2 -1.5117932E+4 -8.0753274E+1 8.0606176E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.499 + delta_h 42.178 #kJ/mol #98sas/sho + -analytic 1.9684414E+2 3.0495179E-2 -1.2853102E+4 -6.9750442E+1 6.4600168E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000SO4-2 = RhSO4+ + -llnl_gamma 4.1 + log_k 1.560 + delta_h 31.110 #kJ/mol #98sas/sho + -analytic 1.6670619E+3 2.642195E-1 -9.1392176E+4 -6.0470209E+2 5.2045442E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000SO4-2 = RhSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 4.798 #kJ/mol #98sas/sho + -analytic 1.6662208E+3 2.6432319E-1 -9.0242269E+4 -6.0563896E+2 5.2212441E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 2.000SO4-2 = Ru(SO4)2- + -llnl_gamma 3.6 + log_k 2.710 + delta_h 64.563 #kJ/mol #98sas/sho + -analytic 2.5456446E+3 4.0235711E-1 -1.41287E+5 -9.2146323E+2 8.0966263E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 2.000SO4-2 = Ru(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.147 + delta_h 14.572 #kJ/mol #98sas/sho + -analytic 1.8095619E+3 2.8292403E-1 -1.0145925E+5 -6.5406993E+2 6.1319114E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 3.000SO4-2 = Ru(SO4)3-3 + -llnl_gamma 6.7 + log_k 2.328 + delta_h 106.761 #kJ/mol #98sas/sho + -analytic 2.7804944E+3 4.3599172E-1 -1.5859043E+5 -1.0023035E+3 9.235339E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 3.000SO4-2 = Ru(SO4)3-4 + -llnl_gamma 9.6 + log_k 5.304 + delta_h 27.151 #kJ/mol #98sas/sho + -analytic 1.9783259E+3 3.0571737E-1 -1.1412874E+5 -7.1183657E+2 7.1124813E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+2 = RuCl+ + -llnl_gamma 4.1 + log_k -0.493 + delta_h 5.645 #kJ/mol #98sas/sho + -analytic 8.0085686E+2 1.3040388E-1 -4.4592021E+4 -2.9141439E+2 2.7040459E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+3 = RuCl+2 + -llnl_gamma 5.7 + log_k 2.183 + delta_h -1.019 #kJ/mol #98sas/sho + -analytic 8.4565856E+2 1.3854402E-1 -4.7776368E+4 -3.0665568E+2 3.0454602E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+3 = RuCl2+ + -llnl_gamma 4.1 + log_k 3.779 + delta_h -14.033 #kJ/mol #98sas/sho + -analytic 1.6644237E+3 2.7145897E-1 -9.2650509E+4 -6.0479587E+2 5.8402547E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+2 = RuCl2 + -llnl_gamma 3.4 + log_k -1.293 + delta_h 0.824 #kJ/mol #98sas/sho + -analytic 1.5955207E+3 2.5972086E-1 -8.7828073E+4 -5.8164465E+2 5.2953048E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+3 = RuCl3 + -llnl_gamma 3.4 + log_k 4.335 + delta_h -37.199 #kJ/mol #98sas/sho + -analytic 2.4332537E+3 3.9886877E-1 -1.3271282E+5 -8.8718139E+2 8.2272763E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+2 = RuCl3- + -llnl_gamma 3.6 + log_k -2.790 + delta_h -13.870 #kJ/mol #98sas/sho + -analytic 1.5591329E+3 2.5444943E-1 -8.6909466E+4 -5.6886182E+2 5.4510013E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+3 = RuCl4- + -llnl_gamma 3.6 + log_k 4.194 + delta_h -75.975 #kJ/mol #98sas/sho + -analytic 2.422649E+3 3.9314942E-1 -1.3186961E+5 -8.8412883E+2 8.386198E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+2 = RuCl4-2 + -llnl_gamma 4.7 + log_k -4.140 + delta_h -47.364 #kJ/mol #98sas/sho + -analytic 1.5103603E+3 2.4688837E-1 -8.4007718E+4 -5.5288768E+2 5.4880936E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000Cl- + 1.000Ru+3 = RuCl5-2 + -llnl_gamma 4.7 + log_k 3.907 + delta_h -165.659 #kJ/mol #98sas/sho + -analytic 2.440593E+3 3.9395171E-1 -1.3121559E+5 -8.9436264E+2 8.8003351E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +6.000Cl- + 1.000Ru+3 = RuCl6-3 + -llnl_gamma 6.7 + log_k 3.525 + delta_h -265.789 #kJ/mol #98sas/sho + -analytic 2.3986671E+3 3.8299613E-1 -1.2423733E+5 -8.8470391E+2 8.5785132E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.511 + delta_h 65.666 #kJ/mol #98sas/sho + -analytic 2.3278218E+2 3.7687648E-2 -1.2698857E+4 -8.3997096E+1 2.5852116E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.400 + delta_h 78.642 #kJ/mol #98sas/sho + -analytic 3.0726734E+2 4.9945697E-2 -1.9739908E+4 -1.1331861E+2 8.0439886E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.557 + delta_h 42.231 #kJ/mol #98sas/sho + -analytic 2.1465798E+2 3.2412844E-2 -1.4399221E+4 -7.7600316E+1 7.496886E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.235 + delta_h 40.921 #kJ/mol #98sas/sho + -analytic 1.8359445E+2 2.8310258E-2 -1.1623699E+4 -6.5172418E+1 5.3164471E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000SO4-2 = RuSO4+ + -llnl_gamma 4.1 + log_k 2.066 + delta_h 28.223 #kJ/mol #98sas/sho + -analytic 1.6577992E+3 2.6264434E-1 -9.0447764E+4 -6.0149254E+2 5.1270885E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000SO4-2 = RuSO4 + -llnl_gamma 3.4 + log_k 2.403 + delta_h 5.341 #kJ/mol #98sas/sho + -analytic 1.6653862E+3 2.6410257E-1 -9.0243637E+4 -6.0530093E+2 5.2208168E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000HS- = S-2 + 1.000H+ + -llnl_gamma 5.0 + log_k -17.100 + delta_h 73.277 #kJ/mol #Internal calculation + -analytic 7.5990577E+2 1.0332409E-1 -4.4623962E+4 -2.7564897E+2 2.1275005E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.500HS- + 0.250S2O3-2 = S2-2 + 0.750H2O + -llnl_gamma 4.7 + log_k -3.332 + delta_h 8.189 #kJ/mol #04chi + -analytic -6.7494608E+1 -8.3051219E-3 3.5841897E+3 2.3253269E+1 -2.5968306E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.000SO3-2 + 2.000H+ = S2O5-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 12.851 + delta_h 2.605 #kJ/mol #Internal calculation + -analytic 1.4398326E+3 2.3207016E-1 -7.9779598E+4 -5.1891599E+2 4.9275901E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +2.000HS- + 0.500S2O3-2 + 1.000H+ = S3-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 7.905 + delta_h -44.062 #kJ/mol #04chi + -analytic 6.0944351E+2 1.0131316E-1 -3.1252624E+4 -2.2227278E+2 2.0513662E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O4-2 + 1.000SO3-2 + 2.000H+ = S3O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 18.882 + delta_h -68.607 #kJ/mol #97asho/sas + -analytic 1.3915088E+3 2.2410736E-1 -7.344261E+4 -5.0366254E+2 4.7259086E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.500HS- + 0.750S2O3-2 + 2.000H+ = S4-2 + 2.250H2O + -llnl_gamma 4.7 + log_k 18.039 + delta_h -90.143 #kJ/mol #04chi + -analytic 1.2851749E+3 2.108594E-1 -6.6321358E+4 -4.674034E+2 4.3556807E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O3-2 + 1.000S2O4-2 + 2.000H+ = S4O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 27.057 + delta_h -104.283 #kJ/mol #97asho/sas + -analytic 1.4881486E+3 2.3891761E-1 -7.6989541E+4 -5.3794071E+2 5.066786E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000HS- + 1.000S2O3-2 + 3.000H+ = S5-2 + 3.000H2O + -llnl_gamma 4.7 + log_k 27.953 + delta_h -134.964 #kJ/mol #04chi + -analytic 1.9639823E+3 3.2084145E-1 -1.0162344E+5 -7.1364456E+2 6.6692789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.500S2O3-2 + 3.000H+ = S5O6-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 0.873 + delta_h 26.266 #kJ/mol #97asho/sas + -analytic 2.0689312E+3 3.3258469E-1 -1.1610663E+5 -7.5037952E+2 7.01997E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 2.000H+ = Sb2S4-2 + 6.000H2O + -llnl_gamma 4.7 + log_k 43.527 + delta_h -258.255 #kJ/mol #Internal calculation + -analytic 1.0090656E+3 1.8217565E-1 -3.7210477E+4 -3.7419458E+2 2.744198E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CN- + 0.500HS- + 0.250S2O3-2 + 1.000H+ = SCN- + 0.750H2O + -llnl_gamma 3.5 + log_k 23.307 + delta_h -117.402 #kJ/mol #97asho/sas + -analytic 7.0313314E+2 1.1369087E-1 -3.2819997E+4 -2.5482736E+2 2.3920376E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.734 + delta_h 106.303 #kJ/mol #97asho/sas + -analytic 2.0996003E+2 3.4063531E-2 -1.2170602E+4 -7.6231148E+1 -3.5591983E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 2.000H2O = ScO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -25.991 + delta_h 206.682 #kJ/mol #97asho/sas + -analytic -1.8859669E+2 -3.3898954E-2 4.6758138E+3 6.9861707E+1 -1.4079381E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.310 + delta_h 60.247 #kJ/mol #97asho/sas + -analytic 1.6067565E+2 2.4732952E-2 -9.8054372E+3 -5.7333991E+1 2.1312403E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 0.750HSe- + 0.250SeO4-2 + 1.250H+ = SeCN- + 1.000H2O + -llnl_gamma 3.6 + log_k 43.892 + delta_h -221.410 #kJ/mol #97asho/sas + -analytic 9.242059E+2 1.4808733E-1 -3.9746951E+4 -3.3409613E+2 3.1596671E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +6.000F- + 1.000SO4-2 + 8.000H+ = SF6 + 4.000H2O + -llnl_gamma 3.4 + log_k -70.059 + delta_h 548.922 #kJ/mol #01sch/sho + -analytic 5.9960136E+3 9.5151254E-1 -3.6609435E+5 -2.1658085E+3 2.1091951E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +2.000H4SiO4 = Si2O2(OH)5- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -8.499 + delta_h 16.986 #kJ/mol #Internal calculation + -analytic 7.8101365E+2 8.5739544E-2 -5.0901363E+4 -2.7533082E+2 3.2833934E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +2.000H4SiO4 = Si2O3(OH)4-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -19.399 + delta_h 52.399 #kJ/mol #Internal calculation + -analytic 8.6570631E+2 8.5739544E-2 -5.6730365E+4 -3.0606191E+2 3.2833934E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O5(OH)5-3 + 2.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.398 + delta_h 80.312 #kJ/mol #Internal calculation + -analytic 1.2990071E+3 1.2864341E-1 -8.5216622E+4 -4.5924499E+2 4.9273308E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O6(OH)3-3 + 3.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.397 + delta_h 80.312 #kJ/mol #Internal calculation + -analytic 1.2999024E+3 1.2871161E-1 -8.527988E+4 -4.5954923E+2 4.9318122E+6 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O12H4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.196 + delta_h 107.083 #kJ/mol #Internal calculation + -analytic 1.7332032E+3 1.7161548E-1 -1.1370651E+5 -6.1273231E+2 6.5757496E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O6(OH)6-2 + 4.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -15.196 + delta_h 23.697 #kJ/mol #Internal calculation + -analytic 1.5638178E+3 1.7161548E-1 -1.0139257E+5 -5.5127012E+2 6.5757496E+6 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O7(OH)6-4 + 3.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.097 + delta_h 106.512 #kJ/mol #Internal calculation + -analytic 1.7323079E+3 1.7154728E-1 -1.1361343E+5 -6.1242807E+2 6.5712682E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O8(OH)4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.096 + delta_h 106.512 #kJ/mol #Internal calculation + -analytic 1.7332032E+3 1.7161548E-1 -1.1367669E+5 -6.1273231E+2 6.5757496E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000H4SiO4 = Si6O15-6 + 9.000H2O + 6.000H+ + -llnl_gamma 4.5 + log_k -61.491 + delta_h 176.036 #kJ/mol #Internal calculation + -analytic 2.6024906E+3 2.5762779E-1 -1.7155454E+5 -9.200112E+2 9.8770686E+6 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000F- + 1.000H4SiO4 + 4.000H+ = SiF6-2 + 4.000H2O + -llnl_gamma 4.7 + log_k 26.230 + delta_h -61.424 #kJ/mol #88sho/hel + -analytic 3.1934139E+3 4.9694767E-1 -1.7458722E+5 -1.1524674E+3 1.0838297E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 88sho/hel; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Cl- + 1.000Sm+3 = SmCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.474 #kJ/mol #95haa/sho + -analytic 8.1417211E+2 1.3280197E-1 -4.5594837E+4 -2.9554583E+2 2.7369219E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Sm+3 = SmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.990 #kJ/mol #95haa/sho + -analytic 1.5580684E+3 2.5323028E-1 -8.5086085E+4 -5.6725841E+2 4.9280355E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Sm+3 = SmCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 13.779 #kJ/mol #95haa/sho + -analytic 2.2472115E+3 3.6383277E-1 -1.1911301E+5 -8.2077449E+2 6.61506E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Sm+3 = SmCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -5.236 #kJ/mol #95haa/sho + -analytic 1.6568796E+3 2.8048496E-1 -8.0746573E+4 -6.1229376E+2 3.9675027E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.462 + delta_h -5.178 #kJ/mol #95haa/sho + -analytic 7.1835641E+2 1.1692165E-1 -3.5990078E+4 -2.6496479E+2 1.8374614E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Sm+3 = SmF+2 + -llnl_gamma 5.7 + log_k 4.408 + delta_h 22.985 #kJ/mol #95haa/sho + -analytic 9.0554589E+2 1.4583337E-1 -5.0713701E+4 -3.2667564E+2 3.0058895E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Sm+3 = SmF2+ + -llnl_gamma 4.1 + log_k 7.717 + delta_h 13.451 #kJ/mol #95haa/sho + -analytic 1.7179479E+3 2.7518152E-1 -9.3475138E+4 -6.22421E+2 5.4564174E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Sm+3 = SmF3 + -llnl_gamma 3.4 + log_k 10.147 + delta_h -8.776 #kJ/mol #95haa/sho + -analytic 2.4953922E+3 3.9902376E-1 -1.3169031E+5 -9.0782875E+2 7.4528467E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Sm+3 = SmF4- + -llnl_gamma 3.6 + log_k 12.136 + delta_h -50.074 #kJ/mol #95haa/sho + -analytic 2.0120082E+3 3.2837569E-1 -9.9124291E+4 -7.3741155E+2 5.2770984E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Sm+3 = SmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -5.553 #kJ/mol #95haa/sho + -analytic 8.4697763E+2 1.3486774E-1 -4.8140877E+4 -3.0688355E+2 3.0825285E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 8.851 #kJ/mol #95haa/sho + -analytic 8.6053586E+2 1.3744737E-1 -4.9163259E+4 -3.1096402E+2 3.0781802E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Sm+3 = SmNO3+2 + -llnl_gamma 5.7 + log_k 0.801 + delta_h -29.298 #kJ/mol #95haa/sho + -analytic 7.7580751E+2 1.2290978E-1 -4.3203029E+4 -2.8239195E+2 2.8456795E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.477 + delta_h 150.160 #kJ/mol #95haa/sho + -analytic 2.3947792E+2 3.8444535E-2 -1.6711908E+4 -8.6175799E+1 1.6631257E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -35.007 + delta_h 266.129 #kJ/mol #95haa/sho + -analytic -1.534254E+2 -2.8782339E-2 3.2144694E+1 5.7423699E+1 -1.3511117E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.918 + delta_h 226.722 #kJ/mol #95haa/sho + -analytic 3.6714266E+2 5.5496773E-2 -2.3719045E+4 -1.3307918E+2 -6.7297773E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.975 + delta_h 81.791 #kJ/mol #95haa/sho + -analytic 1.8272046E+2 2.7909271E-2 -1.3103937E+4 -6.4659494E+1 4.3827895E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Sm+3 = SmSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.890 #kJ/mol #95haa/sho + -analytic 1.6441652E+3 2.60395E-1 -8.9216456E+4 -5.9647633E+2 5.0754538E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sn+2 + 1.000H2O = SnO + 2.000H+ + -llnl_gamma 3.4 + log_k -7.073 + delta_h 42.963 #kJ/mol #97asho/sas + -analytic 2.1228185E+2 3.2818669E-2 -1.1494323E+4 -7.8384229E+1 2.9949478E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 + 1.000H2O = SnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.408 + delta_h 27.532 #kJ/mol #97asho/sas + -analytic 1.7410041E+2 2.5991343E-2 -9.8497669E+3 -6.3233284E+1 3.7737577E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Sr+2 = Sr(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -7.522 + delta_h 36.523 #kJ/mol #Internal calculation + -analytic 7.1800436E+2 1.171315E-1 -3.8145554E+4 -2.6404948E+2 1.8547807E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Sr+2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 1.180 + delta_h 25.315 #kJ/mol #Internal calculation + -analytic 9.6005853E+2 1.5199472E-1 -5.512222E+4 -3.463306E+2 3.3475113E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 95sho/kor; V°: 95sho/kor; + +1.000H2AsO4- + 1.000Sr+2 = SrAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.586 + delta_h 106.774 #kJ/mol #Internal calculation + -analytic 3.0904721E+2 4.4557781E-2 -1.832413E+4 -1.1237028E+2 3.1953307E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Sr+2 = SrCl+ + -llnl_gamma 4.1 + log_k -0.230 + delta_h 7.551 #kJ/mol #Internal calculation + -analytic 8.1483026E+2 1.3239194E-1 -4.5357106E+4 -2.9629935E+2 2.7351601E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Sr+2 = SrF+ + -llnl_gamma 4.1 + log_k 0.174 + delta_h 4.780 #kJ/mol #97sve/sho + -analytic 8.5496899E+2 1.368167E-1 -4.7790674E+4 -3.1037331E+2 2.9069966E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Sr+2 = SrH2AsO3+ + -llnl_gamma 4.1 + log_k 0.399 + delta_h 0.626 #kJ/mol #Internal calculation + -analytic 6.6324976E+2 1.0241115E-1 -3.4997772E+4 -2.4144499E+2 1.9057487E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Sr+2 = SrH2AsO4+ + -llnl_gamma 4.1 + log_k 0.820 + delta_h 3.838 #kJ/mol #Internal calculation + -analytic 8.6396585E+2 1.3631095E-1 -4.8294185E+4 -3.1310918E+2 2.9299955E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrH2PO4+ + -llnl_gamma 4.1 + log_k 0.830 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Sr+2 = SrHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.151 + delta_h 16.090 #kJ/mol #Internal calculation + -analytic 8.6809689E+2 1.3702902E-1 -4.693967E+4 -3.1741697E+2 2.5566549E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.700 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Sr+2 + 1.000H2O = SrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.291 + delta_h 82.608 #kJ/mol #Internal calculation + -analytic 1.6150632E+2 2.3851214E-2 -1.2107439E+4 -5.8671532E+1 3.4480512E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Sr+2 = SrP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -12.410 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000H2PO4- + 1.000Sr+2 = SrPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.560 + #References = LogK/DGf: 96bou; + #References = LogK/DGf: 96bou; V°: Default value; + +1.000SO4-2 + 1.000Sr+2 = SrSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 7.029 #kJ/mol #06bla/ign + -analytic 1.7733453E+3 2.6670271E-1 -9.7497524E+4 -6.413138E+2 5.6300434E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tb+3 = TbCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.2636104E+2 1.3516797E-1 -4.6635953E+4 -2.9986247E+2 2.8440851E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tb+3 = TbCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.994 #kJ/mol #95haa/sho + -analytic 1.5906954E+3 2.5921921E-1 -8.7918237E+4 -5.7867999E+2 5.2256902E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tb+3 = TbCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 10.206 #kJ/mol #95haa/sho + -analytic 2.3151183E+3 3.7630779E-1 -1.247778E+5 -8.4469864E+2 7.1927767E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tb+3 = TbCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -11.803 #kJ/mol #95haa/sho + -analytic 2.1704268E+3 3.5191218E-1 -1.1409841E+5 -7.9440436E+2 6.4180145E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.595 #kJ/mol #95haa/sho + -analytic 7.1212505E+2 1.1821654E-1 -3.5408636E+4 -2.6324747E+2 1.8124839E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tb+3 = TbF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 22.684 #kJ/mol #95haa/sho + -analytic 9.1896466E+2 1.4848782E-1 -5.177363E+4 -3.313443E+2 3.1117015E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tb+3 = TbF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.020 #kJ/mol #95haa/sho + -analytic 1.7544687E+3 2.8187539E-1 -9.6470192E+4 -6.350959E+2 5.7591124E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tb+3 = TbF3 + -llnl_gamma 3.4 + log_k 10.807 + delta_h -11.918 #kJ/mol #95haa/sho + -analytic 2.5641075E+3 4.1149879E-1 -1.3737764E+5 -9.3175286E+2 8.0305635E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tb+3 = TbF4- + -llnl_gamma 3.6 + log_k 12.943 + delta_h -56.422 #kJ/mol #95haa/sho + -analytic 2.5515098E+3 4.0376057E-1 -1.3381086E+5 -9.2865621E+2 7.8008251E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tb+3 = TbH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.005 #kJ/mol #95haa/sho + -analytic 8.5978383E+2 1.3733122E-1 -4.9177603E+4 -3.114809E+2 3.1926732E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h -14.557 #kJ/mol #95haa/sho + -analytic 8.5057733E+2 1.3578269E-1 -4.829781E+4 -3.0831738E+2 3.1608408E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tb+3 = TbNO3+2 + -llnl_gamma 5.7 + log_k 0.508 + delta_h -31.242 #kJ/mol #95haa/sho + -analytic 7.8947618E+2 1.2539959E-1 -4.4309528E+4 -2.8736823E+2 2.9630605E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.184 + delta_h 146.740 #kJ/mol #95haa/sho + -analytic 2.3041021E+2 3.7258499E-2 -1.5919285E+4 -8.3105957E+1 1.1830429E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.201 + delta_h 258.906 #kJ/mol #95haa/sho + -analytic -1.495695E+2 -2.8083973E-2 -2.3142501E+1 5.597371E+1 -1.3052849E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.038 + delta_h 219.580 #kJ/mol #95haa/sho + -analytic 2.6483149E+2 3.8897158E-2 -1.8164965E+4 -9.5678399E+1 -3.370285E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.828 + delta_h 79.582 #kJ/mol #95haa/sho + -analytic 1.7703049E+2 2.7233874E-2 -1.2534766E+4 -6.2805138E+1 3.9742806E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tb+3 = TbSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.266 #kJ/mol #95haa/sho + -analytic 1.6378251E+3 2.5957544E-1 -8.8820202E+4 -5.94252E+2 5.0533547E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tl+3 + 2.000H2O = Tl(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -1.572 + delta_h 59.815 #kJ/mol #Internal calculation + -analytic 4.7218515E+2 6.9545809E-2 -2.6023983E+4 -1.6940589E+2 1.0646261E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000SO4-2 = Tl(SO4)+ + -llnl_gamma 4.1 + log_k 4.380 + delta_h 11.958 #kJ/mol #Internal calculation + -analytic 1.8636003E+3 2.9458614E-1 -1.0166412E+5 -6.7594522E+2 5.9126895E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000Cl- = TlCl+2 + -llnl_gamma 5.7 + log_k 7.743 + delta_h -27.242 #kJ/mol #Internal calculation + -analytic 7.8251409E+2 1.2726044E-1 -4.001214E+4 -2.8493608E+2 2.3595039E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Tl+ = TlCl + -llnl_gamma 3.4 + log_k 0.523 + delta_h -11.690 #kJ/mol #09xio + -analytic 6.4703392E+2 1.0349928E-1 -3.4122023E+4 -2.3649987E+2 1.9805263E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: 09xio; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+3 + 2.000Cl- = TlCl2+ + -llnl_gamma 4.1 + log_k 13.500 + delta_h -44.780 #kJ/mol #Internal calculation + -analytic 1.750445E+3 2.8169841E-1 -9.1628977E+4 -6.3646924E+2 5.4485764E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 2.000Cl- = TlCl2- + -llnl_gamma 3.6 + log_k 0.003 + delta_h -17.850 #kJ/mol #82wag/eva + -analytic 1.3893248E+3 2.1764815E-1 -7.5784216E+4 -5.0567911E+2 4.5547087E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 3.000Cl- = TlCl3 + -llnl_gamma 3.4 + log_k 16.500 + delta_h -47.474 #kJ/mol #Internal calculation + -analytic 2.3934452E+3 3.843613E-1 -1.2660332E+5 -8.6959112E+2 7.5411512E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+3 + 4.000Cl- = TlCl4- + -llnl_gamma 3.6 + log_k 18.340 + delta_h -42.354 #kJ/mol #Internal calculation + -analytic 3.0366544E+3 4.8702419E-1 -1.6198581E+5 -1.102713E+3 9.6337261E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 1.000HCO3- = TlCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -8.170 + delta_h 11.100 #kJ/mol #17abla + -analytic 7.4258904E+2 1.0785078E-1 -4.1546418E+4 -2.7059248E+2 2.3108796E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Tl+ = TlF + -llnl_gamma 3.4 + log_k 0.100 + delta_h 7.510 #kJ/mol #Internal calculation + -analytic 7.2684871E+2 1.1460751E-1 -3.9447134E+4 -2.6421494E+2 2.2374501E+6 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+ + 1.000HCO3- = TlHCO3 + -llnl_gamma 3.4 + log_k 0.900 + delta_h 8.480 #kJ/mol #17abla + -analytic 6.9710113E+2 1.0785078E-1 -3.9001301E+4 -2.5199367E+2 2.3108796E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000HS- + 1.000Tl+ = TlHS + -llnl_gamma 3.4 + log_k 2.710 + delta_h 8.473 #kJ/mol #17abla + -analytic 7.5537043E+2 1.1564646E-1 -4.2183394E+4 -2.7228323E+2 2.4970595E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 2.000H2O = TlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -15.002 + delta_h 155.557 #kJ/mol #Internal calculation + -analytic -2.0948209E+2 -3.8490419E-2 1.1887029E+4 7.6320668E+1 -2.0235551E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 1.000H2O = TlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -0.645 + delta_h 10.635 #kJ/mol #Internal calculation + -analytic 1.2102576E+2 1.7623845E-2 -5.4871523E+3 -4.4364466E+1 1.1166343E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2O = TlOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.311 + delta_h 58.237 #kJ/mol #Internal calculation + -analytic 1.1431624E+1 -1.7536167E-3 -2.2386304E+3 -5.6072879E+0 -2.5214866E+5 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2PO4- = TlPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -16.020 + delta_h 3.600 #kJ/mol #17abla + -analytic 7.9859329E+2 1.093651E-1 -4.4043004E+4 -2.9325589E+2 2.323945E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+ + 1.000SO4-2 = TlSO4- + -llnl_gamma 3.6 + log_k 1.380 + delta_h -0.840 #kJ/mol #82wag/eva + -analytic 1.5130908E+3 2.3053588E-1 -8.4059115E+4 -5.4758698E+2 5.0188218E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tm+3 = TmCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.021 #kJ/mol #95haa/sho + -analytic 8.2725254E+2 1.3522114E-1 -4.6781641E+4 -3.0014456E+2 2.8689133E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tm+3 = TmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.499 #kJ/mol #95haa/sho + -analytic 1.596674E+3 2.6008877E-1 -8.8474395E+4 -5.8078125E+2 5.2992002E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tm+3 = TmCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.216 #kJ/mol #95haa/sho + -analytic 2.3311248E+3 3.7940083E-1 -1.2591784E+5 -8.5061337E+2 7.3288424E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tm+3 = TmCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.411 #kJ/mol #95haa/sho + -analytic 2.1934565E+3 3.5555354E-1 -1.1596144E+5 -8.0268756E+2 6.6517664E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.096 + delta_h -9.266 #kJ/mol #95haa/sho + -analytic 7.3741081E+2 1.1985828E-1 -3.6824427E+4 -2.720086E+2 1.8965221E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tm+3 = TmF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 23.594 #kJ/mol #95haa/sho + -analytic 9.2055338E+2 1.4875225E-1 -5.1992581E+4 -3.3175841E+2 3.1328666E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tm+3 = TmF2+ + -llnl_gamma 4.1 + log_k 8.450 + delta_h 12.511 #kJ/mol #95haa/sho + -analytic 1.7625729E+3 2.8321721E-1 -9.7201143E+4 -6.3777764E+2 5.8304994E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tm+3 = TmF3 + -llnl_gamma 3.4 + log_k 11.100 + delta_h -12.843 #kJ/mol #95haa/sho + -analytic 2.581118E+3 4.145917E-1 -1.387299E+5 -9.3766715E+2 8.166623E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tm+3 = TmF4- + -llnl_gamma 3.6 + log_k 13.309 + delta_h -60.635 #kJ/mol #95haa/sho + -analytic 2.5968229E+3 4.1089444E-1 -1.3698725E+5 -9.4470067E+2 8.0924911E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tm+3 = TmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.6116717E+2 1.3741429E-1 -4.9286637E+4 -3.1200451E+2 3.2217001E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6648429E+2 1.3874757E-1 -4.9876153E+4 -3.1307386E+2 3.1915767E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tm+3 = TmNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -34.060 #kJ/mol #95haa/sho + -analytic 7.932343E+2 1.2571503E-1 -4.4605059E+4 -2.8883348E+2 3.0049758E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.891 + delta_h 142.945 #kJ/mol #95haa/sho + -analytic 2.2770462E+2 3.6724939E-2 -1.5905776E+4 -8.2035852E+1 1.596092E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.661 + delta_h 247.001 #kJ/mol #95haa/sho + -analytic -1.5124606E+2 -2.8469133E-2 -6.8329283E+1 5.6871852E+1 -1.1932921E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.159 + delta_h 211.940 #kJ/mol #95haa/sho + -analytic 2.9020407E+2 4.300493E-2 -1.9754531E+4 -1.0472071E+2 -1.6028079E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.681 + delta_h 77.123 #kJ/mol #95haa/sho + -analytic 1.7767273E+2 2.7229271E-2 -1.2731747E+4 -6.2946444E+1 4.4330242E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tm+3 = TmSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.684 #kJ/mol #95haa/sho + -analytic 1.645014E+3 2.6061557E-1 -8.924154E+4 -5.9684661E+2 5.0765674E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000U+4 + 1.000H2O = U(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.535 + delta_h 46.808 #kJ/mol #97bsho/sas + -analytic 1.7101348E+2 2.7066935E-2 -1.0634169E+4 -6.0084821E+1 4.2003067E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -12.702 + delta_h 130.982 #kJ/mol #97bsho/sas + -analytic 2.3111318E+2 3.7178722E-2 -1.4465797E+4 -8.3476779E+1 1.564297E+4 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 1.000H2O = UO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -2.001 + delta_h 73.139 #kJ/mol #97bsho/sas + -analytic 2.308384E+2 3.8167946E-2 -1.2316234E+4 -8.2788607E+1 1.7290833E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 2.000H2O = UO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -4.551 + delta_h 76.066 #kJ/mol #97bsho/sas + -analytic 5.9175465E+2 9.7336954E-2 -3.241666E+4 -2.1504124E+2 1.3782915E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO2OH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.211 + delta_h 43.313 #kJ/mol #97bsho/sas + -analytic 1.2256731E+2 1.9794452E-2 -7.1064014E+3 -4.4921584E+1 1.1648421E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO2OH + 1.000H+ + -llnl_gamma 3.4 + log_k -18.156 + delta_h 72.918 #kJ/mol #97bsho/sas + -analytic 2.6086013E+2 4.0103499E-2 -1.9758974E+4 -9.5644948E+1 1.0637182E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO3 + 2.000H+ + -llnl_gamma 3.4 + log_k -10.305 + delta_h 51.185 #kJ/mol #97bsho/sas + -analytic 2.2788881E+2 3.8664183E-2 -1.262414E+4 -8.5383135E+1 3.4620169E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -36.481 + delta_h 170.532 #kJ/mol #97bsho/sas + -analytic -3.3047935E+2 -5.8240061E-2 6.1303609E+3 1.2062567E+2 -6.8261122E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = UO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -33.013 + delta_h 142.227 #kJ/mol #97bsho/sas + -analytic -1.0408635E+3 -1.7075415E-1 5.0554951E+4 3.7593102E+2 -3.6462617E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -6.179 + delta_h 73.411 #kJ/mol #97bsho/sas + -analytic 1.6701811E+2 2.5515959E-2 -1.1019904E+4 -5.9329998E+1 2.6354985E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000V+3 + 1.000H2O = VO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -6.215 + delta_h 89.338 #kJ/mol #97asho/sas + -analytic 2.0995699E+2 3.4110521E-2 -1.0386006E+4 -7.6592412E+1 -1.7641742E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO2+ + 2.000H2O = VO4-3 + 4.000H+ + -llnl_gamma 6.7 + log_k -28.410 + delta_h 89.131 #kJ/mol #97asho/sas + -analytic -1.266962E+3 -2.1762336E-1 5.6529425E+4 4.6396661E+2 -3.0418819E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+2 + 1.000H2O = VOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -6.509 + delta_h 34.502 #kJ/mol #97asho/sas + -analytic 2.4010799E+2 3.6386614E-2 -1.5867164E+4 -8.6664385E+1 9.0661687E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+3 + 1.000H2O = VOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.257 + delta_h 47.409 #kJ/mol #97asho/sas + -analytic 1.4320961E+2 2.1803112E-2 -7.6452307E+3 -5.1357679E+1 6.7215145E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 + 1.000H2O = VOOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.629 + delta_h 29.107 #kJ/mol #97asho/sas + -analytic 1.4555154E+2 2.1494564E-2 -8.3262407E+3 -5.3602352E+1 2.6426314E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Yb+3 = YbCl+2 + -llnl_gamma 5.7 + log_k 0.333 + delta_h 13.785 #kJ/mol #95haa/sho + -analytic 8.2488046E+2 1.3489572E-1 -4.6522415E+4 -2.9931396E+2 2.8359431E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Yb+3 = YbCl2+ + -llnl_gamma 4.1 + log_k -0.079 + delta_h 17.474 #kJ/mol #95haa/sho + -analytic 1.5878363E+3 2.5863439E-1 -8.77071E+4 -5.7769176E+2 5.209526E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Yb+3 = YbCl3 + -llnl_gamma 3.4 + log_k -0.565 + delta_h 8.358 #kJ/mol #95haa/sho + -analytic 2.3001138E+3 3.7624092E-1 -1.2384903E+5 -8.3980157E+2 7.1622577E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Yb+3 = YbCl4- + -llnl_gamma 3.6 + log_k -0.976 + delta_h -16.270 #kJ/mol #95haa/sho + -analytic 2.1638343E+3 3.5055793E-1 -1.1343544E+5 -7.9233787E+2 6.3757106E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -1.865 + delta_h -9.464 #kJ/mol #95haa/sho + -analytic 7.4105886E+2 1.2046211E-1 -3.7100317E+4 -2.7321315E+2 1.9240048E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Yb+3 = YbF+2 + -llnl_gamma 5.7 + log_k 5.006 + delta_h 23.066 #kJ/mol #95haa/sho + -analytic 9.179499E+2 1.4835679E-1 -5.1674109E+4 -3.3088189E+2 3.1010742E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Yb+3 = YbF2+ + -llnl_gamma 4.1 + log_k 8.609 + delta_h 11.983 #kJ/mol #95haa/sho + -analytic 1.7534795E+3 2.8169805E-1 -9.6313719E+4 -6.3465697E+2 5.7421414E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Yb+3 = YbF3 + -llnl_gamma 3.4 + log_k 11.331 + delta_h -13.539 #kJ/mol #95haa/sho + -analytic 2.562976E+3 4.1143192E-1 -1.3704712E+5 -9.3138478E+2 8.0000444E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Yb+3 = YbF4- + -llnl_gamma 3.6 + log_k 13.541 + delta_h -60.458 #kJ/mol #95haa/sho + -analytic 2.5622195E+3 4.0508659E-1 -1.3402503E+5 -9.3263002E+2 7.804744E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Yb+3 = YbH2PO4+2 + -llnl_gamma 5.7 + log_k 1.268 + delta_h -9.505 #kJ/mol #95haa/sho + -analytic 8.5853416E+2 1.3704918E-1 -4.8983087E+4 -3.1105899E+2 3.1875167E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbHCO3+2 + -llnl_gamma 5.7 + log_k 2.014 + delta_h 5.195 #kJ/mol #95haa/sho + -analytic 8.6527744E+2 1.3861987E-1 -4.9642822E+4 -3.1265861E+2 3.1613768E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Yb+3 = YbNO3+2 + -llnl_gamma 5.7 + log_k 0.373 + delta_h -32.716 #kJ/mol #95haa/sho + -analytic 7.8981106E+2 1.2529328E-1 -4.4290668E+4 -2.8758469E+2 2.9660832E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.586 + delta_h 142.704 #kJ/mol #95haa/sho + -analytic 2.3085797E+2 3.7325098E-2 -1.6026277E+4 -8.3126742E+1 1.6635003E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.503 + delta_h 247.846 #kJ/mol #95haa/sho + -analytic -1.5571639E+2 -2.9002889E-2 2.9112414E+2 5.8483761E+1 -1.2294431E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.707 + delta_h 210.986 #kJ/mol #95haa/sho + -analytic 2.8726132E+2 4.2278767E-2 -1.9408728E+4 -1.0358532E+2 -1.9217377E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.450 + delta_h 77.175 #kJ/mol #95haa/sho + -analytic 1.7990797E+2 2.7683251E-2 -1.2826988E+4 -6.3705386E+1 4.4846911E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Yb+3 = YbSO4+ + -llnl_gamma 4.1 + log_k 3.807 + delta_h 19.531 #kJ/mol #95haa/sho + -analytic 1.6441577E+3 2.6056591E-1 -8.9158771E+4 -5.9651812E+2 5.0711182E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Y+3 + 1.000H2O = YO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.404 + delta_h 144.876 #kJ/mol #97asho/sas + -analytic 1.9607957E+2 3.1746857E-2 -1.3335148E+4 -7.11862E+1 -9.57392E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = YO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -36.473 + delta_h 267.261 #kJ/mol #97asho/sas + -analytic -1.771422E+2 -3.2428094E-2 1.0912832E+3 6.5672868E+1 -1.4068141E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 1.000H2O = YOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.681 + delta_h 76.375 #kJ/mol #97asho/sas + -analytic 1.461105E+2 2.2221495E-2 -1.0017949E+4 -5.2100917E+1 1.8699011E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000HS- + 1.000Zn+2 = Zn(HS)2 + -llnl_gamma 3.4 + log_k 9.688 + delta_h -25.428 #kJ/mol #14aki/tag + -analytic 1.3697011E+3 2.3985132E-1 -7.1784109E+4 -5.0120469E+2 4.3948013E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +2.000HS- + 1.000Zn+2 + 1.000H2O = Zn(HS)2OH- + 1.000H+ + -llnl_gamma 3.6 + log_k 3.450 + delta_h -15.391 #kJ/mol #14aki/tag + -analytic 3.0809716E+1 5.4932382E-2 1.1491841E+4 -2.6910778E+1 -1.3950136E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +3.000HS- + 1.000Zn+2 = Zn(HS)3- + -llnl_gamma 3.6 + log_k 13.261 + delta_h -47.972 #kJ/mol #14aki/tag + -analytic 1.8887087E+3 3.001466E-1 -1.0404038E+5 -6.8337985E+2 6.6666278E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +4.000HS- + 1.000Zn+2 = Zn(HS)4-2 + -llnl_gamma 4.7 + log_k 14.422 + delta_h -55.182 #kJ/mol #14aki/tag + -analytic 1.9390201E+3 3.0749579E-1 -1.082167E+5 -7.005019E+2 7.1139995E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +2.000Zn+2 + 1.000H2O = Zn2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -7.900 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +1.000H2AsO4- + 1.000Zn+2 = ZnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.051 + delta_h 84.413 #kJ/mol #Internal calculation + -analytic 2.6279953E+2 3.4757121E-2 -1.4936863E+4 -9.5458378E+1 1.8580873E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Br- + 1.000Zn+2 = ZnBr+ + -llnl_gamma 4.1 + log_k -0.600 + delta_h 12.644 #kJ/mol #18las/bla + -analytic 2.1871288E+3 3.7000624E-1 -1.1686597E+5 -8.0098541E+2 6.7479398E+6 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +2.000Br- + 1.000Zn+2 = ZnBr2 + -llnl_gamma 3.4 + log_k -1.000 + delta_h 44.176 #kJ/mol #18las/bla + -analytic 3.4973497E+3 6.0799813E-1 -1.8795473E+5 -1.2821009E+3 1.0956471E+7 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +3.000Br- + 1.000Zn+2 = ZnBr3- + -llnl_gamma 3.6 + log_k -1.800 + delta_h 45.292 #kJ/mol #18las/bla + -analytic 1.1951492E+3 2.4740138E-1 -6.3318177E+4 -4.4485712E+2 3.7715864E+6 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +4.000Br- + 1.000Zn+2 = ZnBr4-2 + -llnl_gamma 4.7 + log_k -1.300 + delta_h 14.919 #kJ/mol #18las/bla + -analytic 1.2534971E+4 1.9885931E+0 -6.8170832E+5 -4.5623671E+3 3.969726E+7 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +1.000Cl- + 1.000Zn+2 = ZnCl+ + -llnl_gamma 4.1 + log_k 0.394 + delta_h 14.732 #kJ/mol #14aki/tag + -analytic 7.5385635E+2 1.2884929E-1 -4.1526201E+4 -2.7497535E+2 2.4720643E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +2.000Cl- + 1.000Zn+2 = ZnCl2 + -llnl_gamma 3.4 + log_k 0.470 + delta_h 27.707 #kJ/mol #14aki/tag + -analytic 1.6193931E+3 2.6158376E-1 -9.0926778E+4 -5.8736607E+2 5.4629569E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +3.000Cl- + 1.000Zn+2 = ZnCl3- + -llnl_gamma 3.6 + log_k 0.537 + delta_h 24.494 #kJ/mol #14aki/tag + -analytic 1.6459292E+3 2.7794257E-1 -9.198497E+4 -5.9935831E+2 5.6297735E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +4.000Cl- + 1.000Zn+2 = ZnCl4-2 + -llnl_gamma 4.7 + log_k -0.384 + delta_h 28.134 #kJ/mol #14aki/tag + -analytic 1.6394766E+3 2.7846195E-1 -9.329168E+4 -5.9646267E+2 5.8604073E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000HCO3- + 1.000Zn+2 = ZnCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.577 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +1.000F- + 1.000Zn+2 = ZnF+ + -llnl_gamma 4.1 + log_k 1.199 + delta_h 2.748 #kJ/mol #97sve/sho + -analytic 8.9752406E+2 1.4254963E-1 -5.0259745E+4 -3.2528445E+2 3.0793283E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Zn+2 = ZnH2AsO4+ + -llnl_gamma 4.1 + log_k 0.534 + delta_h -5.671 #kJ/mol #Internal calculation + -analytic 8.3966786E+2 1.3021327E-1 -4.7009052E+4 -3.0428858E+2 2.9028001E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Zn+2 = ZnH2PO4+ + -llnl_gamma 4.1 + log_k 1.593 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000H2AsO4- + 1.000Zn+2 = ZnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.937 + delta_h 7.877 #kJ/mol #Internal calculation + -analytic -4.3975167E+2 -5.7657192E-2 -2.1640529E+4 1.8509619E+2 6.0073694E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Zn+2 = ZnHCO3+ + -llnl_gamma 4.1 + log_k 1.620 + delta_h 3.560 #kJ/mol #13pow/bro + -analytic 8.3907763E+3 1.2847431E+0 -4.5555549E+5 -3.0460668E+3 2.604861E+7 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +1.000H2PO4- + 1.000Zn+2 = ZnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.912 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000Zn+2 + 1.000H2O = ZnO + 2.000H+ + -llnl_gamma 3.4 + log_k -19.173 + delta_h 137.231 #kJ/mol #14aki/tag + -analytic 4.3906948E+2 5.5379885E-2 -3.0039744E+4 -1.5627088E+2 1.1273191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -40.518 + delta_h 172.339 #kJ/mol #14aki/tag + -analytic -9.3081286E+2 -1.5548536E-1 4.01997E+4 3.3714158E+2 -2.8812319E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -8.674 + delta_h 46.781 #kJ/mol #14aki/tag + -analytic 4.7637521E+1 1.6290474E-2 -3.8292893E+3 -1.9715903E+1 4.0942952E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000H2PO4- + 1.000Zn+2 = ZnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.514 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000SO4-2 + 1.000Zn+2 = ZnSO4 + -llnl_gamma 3.4 + log_k 2.460 + delta_h 14.000 #kJ/mol #18las/bla + -analytic 1.740406E+3 2.7195031E-1 -9.6340376E+4 -6.3038264E+2 5.6838383E+6 + #References = LogK/DGf: 18las/bla; DHf/DHr: 18las/bla; S°: Internal calculation; V°: Default value; + +1.000ZrO+2 + 2.000H+ = Zr+4 + 1.000H2O + -llnl_gamma 11.0 + log_k 1.722 + delta_h -59.949 #kJ/mol #97asho/sas + -analytic -2.670101E+2 -4.3822917E-2 1.5170181E+4 9.5718067E+1 -5.272473E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H2O = ZrO2 + 2.000H+ + -llnl_gamma 3.4 + log_k -7.975 + delta_h 36.757 #kJ/mol #97asho/sas + -analytic 4.2075385E+2 6.9561546E-2 -2.5545709E+4 -1.5373316E+2 1.476988E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H+ = ZrOH+3 + -llnl_gamma 8.2 + log_k 2.052 + delta_h -34.419 #kJ/mol #97asho/sas + -analytic -4.2410379E+1 -8.4292173E-3 8.5853689E+2 1.6257324E+1 3.4390346E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + + + +PHASES + +2K2SO4.Fe2(SO4)3:14H2O +K4Fe2(SO4)5:14H2O = 2.000Fe+3 + 4.000K+ + 5.000SO4-2 + 14.000H2O + log_k -13.032 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +2KCl.FeCl3:H2O +K2FeCl5:H2O = 5.000Cl- + 1.000Fe+3 + 2.000K+ + 1.000H2O + log_k 5.631 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Acanthite(alpha) +Ag2S + 1.000H+ = 2.000Ag+ + 1.000HS- + log_k -36.070 + delta_h 226.837 #kJ/mol #78hel/del + -analytic -8.8668277E+2 -1.3249371E-1 3.7956106E+4 3.2176875E+2 -2.9677242E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Adamite +Zn2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Zn+2 + 1.000H2O + log_k 5.711 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Aegerine(alpha) +NaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Fe+3 + 1.000Na+ + 2.000H4SiO4 + log_k 0.921 + delta_h -50.902 #kJ/mol #95rob/hem + -analytic -1.3269183E+3 -1.7923949E-1 8.042349E+4 4.7137251E+2 -4.875199E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Afwillite +Ca3Si2O4(OH)6 + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.000H2O + log_k 49.422 + delta_h -264.562 #kJ/mol #10abla/bou + -analytic -1.6142822E+3 -2.1834047E-1 1.0738813E+5 5.7888781E+2 -5.671339E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 52meg; + +Ag(element) +Ag + 0.500O2 + 2.000H+ = 1.000Ag+2 + 1.000H2O + log_k -4.136 + delta_h -10.653 #kJ/mol #Internal calculation + -analytic -4.0915782E+2 -6.3075772E-2 2.3013138E+4 1.4627168E+2 -1.3599563E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ag2O +Ag2O + 2.000H+ = 2.000Ag+ + 1.000H2O + log_k 12.570 + delta_h -43.307 #kJ/mol #Internal calculation + -analytic -2.8494996E+2 -3.3482379E-2 1.8828474E+4 1.0296307E+2 -9.2655701E+5 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 74nau/ryz; + +Akermanite +Ca2MgSi2O7 + 6.000H+ + 1.000H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 46.094 + delta_h -308.213 #kJ/mol #Internal calculation + -analytic -1.6695244E+3 -2.3351244E-1 1.1207999E+5 5.9635452E+2 -5.8952957E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Al(element) +Al + 0.750O2 + 3.000H+ = 1.000Al+3 + 1.500H2O + log_k 149.924 + delta_h -958.045 #kJ/mol #By convention + -analytic -6.2729914E+2 -1.0258284E-1 8.3655223E+4 2.2250662E+2 -2.0757715E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Alabandite +MnS + 1.000H+ = 1.000Mn+2 + 1.000HS- + log_k -0.003 + delta_h -24.167 #kJ/mol #Internal calculation + -analytic -9.5452833E+2 -1.5284462E-1 5.2895037E+4 3.4627314E+2 -3.0352852E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alamosite +PbSiO3 + 2.000H+ + 1.000H2O = 1.000Pb+2 + 1.000H4SiO4 + log_k 6.177 + delta_h -27.117 #kJ/mol #98cha + -analytic -6.464242E+2 -8.7125282E-2 4.0360344E+4 2.3091989E+2 -2.5057398E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Albite(low) +NaAlSi3O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 3.007 + delta_h -77.003 #kJ/mol #95rob/hem + -analytic -1.6580418E+3 -2.197277E-1 1.0357481E+5 5.8663771E+2 -6.4383377E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +AlF3 +AlF3 = 1.000Al+3 + 3.000F- + log_k -17.324 + delta_h -34.050 #kJ/mol #89cox/wag + -analytic -2.5363674E+3 -4.1169047E-1 1.384551E+5 9.168972E+2 -8.1243361E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Almandine(alpha) +Fe3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Fe+2 + 3.000H4SiO4 + log_k 42.180 + delta_h -458.683 #kJ/mol #95rob/hem + -analytic -3.0848427E+3 -4.4981168E-1 1.9672956E+5 1.0990475E+3 -1.0509115E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(K) +KAl3(OH)6(SO4)2 + 6.000H+ = 3.000Al+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -0.523 + delta_h -230.738 #kJ/mol #Internal calculation + -analytic -4.0636275E+3 -6.6562738E-1 2.2900483E+5 1.4699301E+3 -1.2780316E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(Na) +NaAl3(SO4)2(OH)6 + 6.000H+ = 3.000Al+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 2.340 + delta_h -257.759 #kJ/mol #Internal calculation + -analytic -4.3291826E+3 -7.0539753E-1 2.4414706E+5 1.5659468E+3 -1.3500184E+7 + #References = LogK/DGf: 90sto/cyg; DHf/DHr: Internal calculation; S°: 90sto/cyg; Cp: 90sto/cyg; V°: Default value; + +Amesite +Mg4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Mg+2 + 2.000H4SiO4 + 10.000H2O + log_k 69.410 + delta_h -761.722 #kJ/mol #05vid/par + -analytic -4.0615346E+3 -6.1544793E-1 2.5538153E+5 1.4531422E+3 -1.2251219E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amesite(Fe) +Fe4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Fe+2 + 2.000H4SiO4 + 10.000H2O + log_k 57.042 + delta_h -682.162 #kJ/mol #05vid/par + -analytic -3.9260763E+3 -6.0068024E-1 2.4387915E+5 1.4055208E+3 -1.1879079E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amorphous_silica +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.697 + delta_h 15.949 #kJ/mol #00gun/arn + -analytic -3.5339604E+2 -4.0433695E-2 2.2631079E+4 1.2344453E+2 -1.6539534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00gun/arn; S°: 00gun/arn; Cp: 00gun/arn; V°: 78hel/del; + +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 + log_k 6.654 + delta_h -98.000 #kJ/mol #04neu/hov + -analytic -1.3403358E+3 -1.8135021E-1 8.3684586E+4 4.7527556E+2 -4.9476886E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04neu/hov; S°: 82joh/flo, 04neu/hov; Cp: 82joh/flo; V°: 97coo/alb; + +Andalusite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.206 + delta_h -244.610 #kJ/mol #Internal calculation + -analytic -1.339469E+3 -2.048042E-1 8.5279067E+4 4.7661954E+2 -4.3249835E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Andradite +Ca3Fe2Si3O12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 3.000H4SiO4 + log_k 33.787 + delta_h -327.864 #kJ/mol #Internal calculation + -analytic -2.9077837E+3 -4.2372897E-1 1.7981493E+5 1.040602E+3 -9.7870213E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Anglesite +PbSO4 = 1.000Pb+2 + 1.000SO4-2 + log_k -7.848 + delta_h 11.550 #kJ/mol #89cox/wag + -analytic -1.6531905E+3 -2.6395706E-1 9.1051907E+4 5.9877724E+2 -5.5987833E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78hel/del; V°: 95rob/hem; + +Anhydrite +CaSO4 = 1.000Ca+2 + 1.000SO4-2 + log_k -4.436 + delta_h -17.940 #kJ/mol #95rob/hem + -analytic -1.6180709E+3 -2.6204311E-1 8.9584938E+4 5.866302E+2 -5.3589079E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Anilite +Cu1.75S + 1.000H+ = 1.500Cu+ + 0.250Cu+2 + 1.000HS- + log_k -31.220 + delta_h 176.426 #kJ/mol #Internal calculation + -analytic -8.8799094E+2 -1.3923697E-1 3.8770491E+4 3.2302098E+2 -2.7598554E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Annite +KFe3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Fe+2 + 1.000K+ + 3.000H4SiO4 + log_k 32.771 + delta_h -306.153 #kJ/mol #92cir/nav + -analytic -2.6382558E+3 -3.7460641E-1 1.6621477E+5 9.4111433E+2 -9.2002058E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 95dac/ben; Cp: 95dac/ben; V°: 78hel/del; + +Anorthite +Ca(Al2Si2)O8 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + log_k 24.235 + delta_h -303.522 #kJ/mol #95rob/hem + -analytic -1.9788284E+3 -2.9190197E-1 1.2612201E+5 7.0425974E+2 -6.7173266E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.947 + delta_h 13.990 #kJ/mol #87gar/par + -analytic -1.6295682E+3 -2.3838587E-1 8.6900443E+4 5.9279239E+2 -4.7737295E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +Anthophyllite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 73.783 + delta_h -583.247 #kJ/mol #95rob/hem + -analytic -5.2321622E+3 -7.0079895E-1 3.3845592E+5 1.8579984E+3 -1.9360477E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antigorite +Mg48Si34O85(OH)62 + 96.000H+ = 48.000Mg+2 + 34.000H4SiO4 + 11.000H2O + log_k 500.080 + delta_h -3743.421 #kJ/mol #98hol/pow + -analytic -2.9383249E+4 -4.0195982E+0 1.8738549E+6 1.0481455E+4 -1.0123582E+8 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Antlerite +Cu3SO4(OH)4 + 4.000H+ = 3.000Cu+2 + 1.000SO4-2 + 4.000H2O + log_k 8.912 + delta_h -128.158 #kJ/mol #Internal calculation + -analytic -2.3201815E+3 -3.6568954E-1 1.3242642E+5 8.3938238E+2 -7.3811544E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Aplowite +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.049 + delta_h -52.050 #kJ/mol #74nau/ryz + -analytic -1.7188433E+3 -2.6476287E-1 9.6596288E+4 6.203035E+2 -5.5249789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +Aragonite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.014 + delta_h -25.150 #kJ/mol #87gar/par + -analytic -8.590273E+2 -1.3909045E-1 4.7686137E+4 3.1246802E+2 -2.721065E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 87gar/par; V°: 78hel/del,82plu/bus; + +Arcanite +K2(SO4) = 2.000K+ + 1.000SO4-2 + log_k -1.849 + delta_h 24.080 #kJ/mol #98cha + -analytic -1.4895978E+3 -2.3691323E-1 8.2162114E+4 5.4168048E+2 -5.1150985E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Argutite(alpha) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -5.024 + delta_h 34.742 #kJ/mol #98pok/sch + -analytic -1.4824527E+2 -1.9630913E-2 6.6761533E+3 5.3445441E+1 -4.9465477E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98pok/sch; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +Argutite(beta) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -1.975 + #delta_h 0.000 #kJ/mol + -analytic -1.4819636E+2 -1.909519E-2 7.9209063E+3 5.2947428E+1 -5.0374798E+5 + #References = LogK/DGf: Internal calculation; Cp: 98pok/sch; V°: Default value; + +Arsenocrandallite +CaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ca+2 + 6.000H2O + log_k 10.146 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(Ce) +CeAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ce+3 + 6.000H2O + log_k 9.351 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(La) +LaAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000La+3 + 6.000H2O + log_k 9.628 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogorceixite +BaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ba+2 + 6.000H2O + log_k 7.115 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogoyazite +SrAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Sr+2 + 6.000H2O + log_k 9.933 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenolite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.864 + delta_h 96.123 #kJ/mol #Internal calculation + -analytic -4.9427978E+2 -9.1883532E-2 1.7334955E+4 1.8383582E+2 -9.9745764E+5 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Arsenopyrite +FeAsS + 1.000H+ + 1.500H2O = 1.000AsH3 + 1.000Fe+2 + 1.000HS- + 0.750O2 + log_k -92.129 + delta_h 525.884 #kJ/mol #Internal calculation + -analytic -5.6913698E+2 -9.5561738E-2 5.3458889E+2 2.0987371E+2 -1.3877748E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Artinite +Mg2(OH)2(CO3):3H2O + 3.000H+ = 1.000HCO3- + 2.000Mg+2 + 5.000H2O + log_k 20.142 + delta_h -132.468 #kJ/mol #73hem/rob + -analytic -1.2920631E+3 -1.9865269E-1 7.5563611E+4 4.6912486E+2 -3.8070101E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 72hem/rob; Cp: 78hel/del; V°: 78hel/del; + +As(element) +As + 1.500H2O = 1.000AsH3 + 0.750O2 + log_k -81.939 + delta_h 487.814 #kJ/mol #Internal calculation + -analytic 2.8384136E+2 4.472113E-2 -4.3128642E+4 -1.0058438E+2 1.2827157E+6 + #References = S°: 73hul/des; Cp: 73hul/des; V°: 96pok/gou; + +As2O5 +As2O5 + 3.000H2O = 2.000H2AsO4- + 2.000H+ + log_k 2.238 + delta_h -36.939 #kJ/mol #01gas/aza + -analytic -1.0425421E+3 -1.7648403E-1 5.8968029E+4 3.7952389E+2 -3.5102109E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01gas/aza; S°: 01gas/aza; Cp: 01gas/aza; V°: 84pan/stu; + +Atacamite +Cu4Cl2(OH)6 + 6.000H+ = 2.000Cl- + 4.000Cu+2 + 6.000H2O + log_k 14.926 + delta_h -142.094 #kJ/mol #Internal calculation + -analytic -2.5884643E+3 -4.0624673E-1 1.4553345E+5 9.3940336E+2 -7.8316144E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Au(element) +Au + 0.750O2 + 3.000H+ = 1.000Au+3 + 1.500H2O + log_k -11.446 + delta_h -10.259 #kJ/mol #Internal calculation + -analytic -6.2441652E+2 -9.8368017E-2 3.3850496E+4 2.2265417E+2 -1.9715639E+6 + #References = S°: 95rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Augelite +Al2PO4(OH)3 + 5.000H+ = 2.000Al+3 + 1.000H2PO4- + 3.000H2O + log_k 10.277 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Austinite +CaZnAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Zn+2 + 1.000H2O + log_k 6.881 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Azurite +Cu3(OH)2(CO3)2 + 4.000H+ = 2.000HCO3- + 3.000Cu+2 + 2.000H2O + log_k 3.750 + delta_h -83.679 #kJ/mol #Internal calculation + -analytic -2.1870066E+3 -3.4835539E-1 1.2025145E+5 7.9413505E+2 -6.5551758E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +B(OH)3 +B(OH)3 = 1.000B(OH)3 + log_k -0.158 + delta_h 22.474 #kJ/mol #89cox/wag + -analytic -1.6282655E+2 -2.1070484E-2 8.2789957E+3 5.9514064E+1 -5.4057481E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +B2O3 +B2O3 + 3.000H2O = 2.000B(OH)3 + log_k 5.565 + delta_h -13.662 #kJ/mol #89cox/wag + -analytic -2.7605646E+2 -3.5653136E-2 1.7965697E+4 9.8924339E+1 -1.1367477E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ba3(AsO4)2 +Ba3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Ba+2 + log_k 15.320 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHAsO4:H2O +BaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ba+2 + 1.000H2O + log_k -6.039 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHPO4 +BaHPO4 + 1.000H+ = 1.000Ba+2 + 1.000H2PO4- + log_k -7.410 + delta_h -25.577 #kJ/mol #71par/wag + -analytic -9.1213779E+2 -1.4085955E-1 5.0075968E+4 3.2749001E+2 -2.8075415E+6 + #References = LogK/DGf: 66spi/mik; DHf/DHr: 71par/wag; S°: Internal calculation; V°: Default value; + +Barite +BaSO4 = 1.000Ba+2 + 1.000SO4-2 + log_k -10.051 + delta_h 26.335 #kJ/mol #Internal calculation + -analytic -1.5795404E+3 -2.5599158E-1 8.5700701E+4 5.7308569E+2 -5.3061519E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.919 + delta_h -17.357 #kJ/mol #Internal calculation + -analytic -1.5834316E+3 -2.5347761E-1 8.8114917E+4 5.7346485E+2 -5.2850565E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: Internal calculation; S°: CODATA87; Cp: 06bla/pia; V°: 93bar; + +Beidellite(Ca) +Ca0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + log_k 5.788 + delta_h -199.096 #kJ/mol #15bla/vie + -analytic -2.4532307E+3 -3.3777719E-1 1.5377736E+5 8.6747751E+2 -9.1169893E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(K) +K0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4 + log_k 4.620 + delta_h -180.563 #kJ/mol #15bla/vie + -analytic -2.4366989E+3 -3.3467927E-1 1.5217638E+5 8.619875E+2 -9.0876414E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Mg) +Mg0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k 5.243 + delta_h -200.276 #kJ/mol #15bla/vie + -analytic -2.4698191E+3 -3.397414E-1 1.5473238E+5 8.731313E+2 -9.1671514E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Na) +Na0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + log_k 5.117 + delta_h -189.181 #kJ/mol #15bla/vie + -analytic -2.4563509E+3 -3.3672371E-1 1.5363066E+5 8.6862698E+2 -9.1362932E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +BeidelliteSBId +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 + 7.704H+ + 2.296H2O = 2.238Al+3 + 0.185Ca+2 + 0.112Fe+3 + 0.104K+ + 0.090Mg+2 + 3.574H4SiO4 + log_k 7.597 + delta_h -216.148 #kJ/mol #12gai/bla + -analytic -2.4917268E+3 -3.5177889E-1 1.5494595E+5 8.8349303E+2 -9.0342882E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Berlinite +AlPO4 + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + log_k 1.207 + delta_h -107.151 #kJ/mol #Internal calculation + -analytic -1.0573736E+3 -1.7484841E-1 6.1600673E+4 3.8046565E+2 -3.3188334E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 68wag/eva; Cp: 74nau/ryz, 76wag/eva, 71par/wag; V°: 95rob/hem; + +Berndtite +SnS2 + 0.750H2O = 1.500HS- + 1.000Sn+2 + 0.250S2O3-2 + log_k -32.151 + delta_h 171.770 #kJ/mol #Internal calculation + -analytic -1.5673577E+3 -2.5297031E-1 7.7602812E+4 5.6962368E+2 -5.2578723E+6 + #References = LogK/DGf: 85jac/hel; DHf/DHr: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +BerthierineISGS +(Si1.332Al0.668)(Al0.976Fe1.622Mg0.157)O5(OH)4 + 8.672H+ = 1.644Al+3 + 1.440Fe+2 + 0.157Mg+2 + 1.332H4SiO4 + 0.182Fe+3 + 3.672H2O + log_k 28.891 + delta_h -320.787 #kJ/mol #14bla/gai + -analytic -1.9377506E+3 -2.8270535E-1 1.2290255E+5 6.9063516E+2 -6.241976E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 14bla/gai; V°: 14bla/gai; + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 + 10.000H+ = 2.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 5.000H2O + log_k 33.710 + delta_h -369.411 #kJ/mol #15bla/vie + -analytic -1.973861E+3 -2.9595392E-1 1.2535721E+5 7.0492903E+2 -6.1284403E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierine(FeIII) +(Fe2.67Al0.33)(Si1.34Al0.66)O5(OH)4 + 8.640H+ = 0.990Al+3 + 2.340Fe+2 + 1.340H4SiO4 + 0.330Fe+3 + 3.640H2O + log_k 28.921 + delta_h -297.641 #kJ/mol #15bla/vie + -analytic -1.9010637E+3 -2.7605598E-1 1.2010468E+5 6.7840745E+2 -6.1529544E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierite +FeSb2S4 + 6.000H2O = 1.000Fe+2 + 4.000HS- + 2.000Sb(OH)3 + 2.000H+ + log_k -61.058 + delta_h 307.851 #kJ/mol #Internal calculation + -analytic -2.7120828E+3 -4.5157008E-1 1.2837625E+5 9.8993258E+2 -8.3950548E+6 + #References = LogK/DGf: 92sea/rob; DHf/DHr: Internal calculation; S°: 92sea/rob; Cp: 92sea/rob; V°: 92sea/rob; + +Beudantite +PbFe3(AsO4)2(OH)5:H2O + 9.000H+ = 2.000H2AsO4- + 3.000Fe+3 + 1.000Pb+2 + 6.000H2O + log_k -9.342 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.345 + delta_h 11.840 #kJ/mol #74nau/ryz + -analytic -1.6645723E+3 -2.5502938E-1 9.0786352E+4 6.0374082E+2 -5.347068E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Bilinite +Fe3(SO4)4:22H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.343 + delta_h 7.380 #kJ/mol #02hem/sea + -analytic -7.1379563E+3 -1.0362887E+0 3.8586546E+5 2.5778164E+3 -2.1534911E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 69bol/ptu; + +Bischofite +MgCl2:6H2O = 2.000Cl- + 1.000Mg+2 + 6.000H2O + log_k 4.466 + delta_h -8.710 #kJ/mol #74nau/ryz + -analytic -1.6137748E+3 -2.4625715E-1 8.8110778E+4 5.8693541E+2 -4.9954494E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.346 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Bobbierite +Mg3(PO4)2:8H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 8.000H2O + log_k 13.928 + #References = LogK/DGf: 63tay/fra, 96bou; + #References = LogK/DGf: 63tay/fra, 96bou; V°: 84nri; + +Boehmite +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 7.625 + delta_h -113.660 #kJ/mol #95rob/hem + -analytic -4.7846065E+2 -7.8925715E-2 2.9738634E+4 1.7148206E+2 -1.2842726E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Bornite(alpha) +Cu5FeS4 + 4.000H+ = 4.000Cu+ + 1.000Cu+2 + 1.000Fe+2 + 4.000HS- + log_k -107.495 + delta_h 563.866 #kJ/mol #95rob/hem + -analytic -3.6594623E+3 -5.7956556E-1 1.6798484E+5 1.3295872E+3 -1.1434856E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Brochantite +Cu4SO4(OH)6 + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 6.000H2O + log_k 15.543 + delta_h -175.083 #kJ/mol #Internal calculation + -analytic -2.7209001E+3 -4.2572542E-1 1.5456015E+5 9.8537993E+2 -8.2921862E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Bromellite +BeO + 2.000H+ = 1.000Be+2 + 1.000H2O + log_k 6.292 + delta_h -59.205 #kJ/mol #89cox/wag + -analytic -3.4398439E+2 -5.3311223E-2 2.063174E+4 1.2421191E+2 -9.2288712E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Brucite +Mg(OH)2 + 2.000H+ = 1.000Mg+2 + 2.000H2O + log_k 17.112 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.5641635E+2 -5.3167189E-2 2.4317829E+4 1.2873122E+2 -9.5286882E+5 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; Cp: 95rob/hem; V°: 95rob/hem; + +Brushite +CaHPO4:2H2O + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + 2.000H2O + log_k 0.602 + delta_h -7.375 #kJ/mol #Internal calculation + -analytic -9.002507E+2 -1.5102401E-1 4.7493595E+4 3.299399E+2 -2.6515612E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64aega/wak and bega/wak; V°: 84nri; + +Bunsenite +NiO + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 12.505 + delta_h -106.030 #kJ/mol #90hem + -analytic -3.4458754E+2 -5.4041547E-2 2.3408881E+4 1.2361235E+2 -9.9378264E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 95rob/hem; V°: 78hel/del; + +Burkeite +Na6CO3(SO4)2 + 1.000H+ = 1.000HCO3- + 6.000Na+ + 2.000SO4-2 + log_k -0.770 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +C(element) +C + 1.000O2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k 64.163 + delta_h -391.966 #kJ/mol #By convention + -analytic -7.4217625E+2 -1.2227979E-1 6.2957072E+4 2.6790665E+2 -2.7805115E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +C0.7SH +Ca1.4Si2O5.9496H1.0992:1.378H2O + 2.800H+ + 0.6724H2O = 1.400Ca+2 + 2.000H4SiO4 + log_k 17.796 + delta_h -99.315 #kJ/mol #Internal calculation + -analytic -1.0799065E+3 -1.389491E-1 7.0714511E+4 3.8364667E+2 -4.2096302E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8SH +Ca1.6Si2O6.1698H1.1396:1.6122H2O + 3.200H+ + 0.218H2O = 1.600Ca+2 + 2.000H4SiO4 + log_k 21.184 + delta_h -118.525 #kJ/mol #Internal calculation + -analytic -1.1396811E+3 -1.4803607E-1 7.4806082E+4 4.0544805E+2 -4.369437E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.9SH +Ca1.8Si2O6.4048H1.2096:1.7014H2O + 3.600H+ = 1.800Ca+2 + 2.000H4SiO4 + 0.1062H2O + log_k 25.247 + delta_h -142.264 #kJ/mol #Internal calculation + -analytic -1.1870726E+3 -1.5556596E-1 7.8435929E+4 4.2278161E+2 -4.4908616E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1SH +Ca2Si2O6.6436H1.2872:1.7542H2O + 4.000H+ = 2.000Ca+2 + 2.000H4SiO4 + 0.3978H2O + log_k 29.474 + delta_h -167.108 #kJ/mol #Internal calculation + -analytic -1.2759222E+3 -1.687102E-1 8.4531036E+4 4.5493777E+2 -4.7589472E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.1SH +Ca2.2Si2O6.8821H1.3642:1.867H2O + 4.400H+ = 2.200Ca+2 + 2.000H4SiO4 + 0.7491H2O + log_k 33.758 + delta_h -191.888 #kJ/mol #Internal calculation + -analytic -1.3444716E+3 -1.7902986E-1 8.9443229E+4 4.7984377E+2 -4.9539663E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.2SH +Ca2.4Si2O7.1203H1.4406:2.0692H2O + 4.800H+ = 2.400Ca+2 + 2.000H4SiO4 + 1.1895H2O + log_k 38.095 + delta_h -216.390 #kJ/mol #Internal calculation + -analytic -1.4129647E+3 -1.892025E-1 9.4334986E+4 5.0474601E+2 -5.146218E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.3SH +Ca2.6Si2O7.3957H1.5914:2.1702H2O + 5.200H+ = 2.600Ca+2 + 2.000H4SiO4 + 1.5659H2O + log_k 42.473 + delta_h -241.097 #kJ/mol #Internal calculation + -analytic -1.4826299E+3 -1.9955627E-1 9.9299385E+4 5.300773E+2 -5.3418257E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.4SH +Ca2.8Si2O7.687H1.774:2.2274H2O + 5.600H+ = 2.800Ca+2 + 2.000H4SiO4 + 1.9144H2O + log_k 46.935 + delta_h -266.266 #kJ/mol #Internal calculation + -analytic -1.5527962E+3 -2.0998834E-1 1.0431442E+5 5.5559198E+2 -5.5388847E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.5SH +Ca3Si2O7.9783H1.9566:2.2848H2O + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.2631H2O + log_k 51.442 + delta_h -291.690 #kJ/mol #Internal calculation + -analytic -1.6002727E+3 -2.1736724E-1 1.0802648E+5 5.7299087E+2 -5.656187E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.6SH +Ca3.2Si2O8.2682H2.1364:2.3446H2O + 6.400H+ = 3.200Ca+2 + 2.000H4SiO4 + 2.6128H2O + log_k 55.989 + delta_h -317.358 #kJ/mol #Internal calculation + -analytic -1.6460458E+3 -2.2451827E-1 1.1165267E+5 5.8977983E+2 -5.7675717E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.7A0.01SH +Ca1.4Al0.04Si2O6.0128H1.1056:1.4156H2O + 2.920H+ + 0.5716H2O = 0.040Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 17.949 + delta_h -103.921 #kJ/mol #Internal calculation + -analytic -1.0965647E+3 -1.4190979E-1 7.1801805E+4 3.8955699E+2 -4.2609978E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8A0.01SH +Ca1.6Al0.04Si2O6.2343H1.1486:1.63H2O + 3.320H+ + 0.1357H2O = 0.040Al+3 + 1.600Ca+2 + 2.000H4SiO4 + log_k 21.541 + delta_h -124.405 #kJ/mol #Internal calculation + -analytic -1.1563628E+3 -1.5102639E-1 7.5961503E+4 4.113641E+2 -4.4213297E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.1A0.01SH +Ca2.2Al0.04Si2O6.9455H1.371:1.885H2O + 4.520H+ = 0.040Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.8305H2O + log_k 34.217 + delta_h -198.369 #kJ/mol #Internal calculation + -analytic -1.3619414E+3 -1.8212281E-1 9.0678169E+4 4.8603839E+2 -5.0089959E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.2A0.01SH +Ca2.4Al0.04Si2O7.1845H1.449:2.0794H2O + 4.920H+ = 0.040Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.2639H2O + log_k 38.539 + delta_h -222.821 #kJ/mol #Internal calculation + -analytic -1.4304627E+3 -1.9230858E-1 9.5568963E+4 5.1094988E+2 -5.2014938E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.3A0.01SH +Ca2.6Al0.04Si2O7.4606H1.6012:2.1732H2O + 5.320H+ = 0.040Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.6338H2O + log_k 42.904 + delta_h -247.485 #kJ/mol #Internal calculation + -analytic -1.5001527E+3 -2.0267446E-1 1.0053261E+5 5.3628926E+2 -5.3973284E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.4A0.01SH +Ca2.8Al0.04Si2O7.7502H1.7804:2.2294H2O + 5.720H+ = 0.040Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 1.9796H2O + log_k 47.302 + delta_h -272.330 #kJ/mol #Internal calculation + -analytic -1.5698685E+3 -2.1305369E-1 1.0550505E+5 5.6164131E+2 -5.5930024E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.5A0.01SH +Ca3Al0.04Si2O8.0399H1.9598:2.2858H2O + 6.120H+ = 0.040Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.3257H2O + log_k 51.724 + delta_h -297.311 #kJ/mol #Internal calculation + -analytic -1.6156273E+3 -2.2020888E-1 1.0909469E+5 5.7842436E+2 -5.7044556E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.6A0.01SH +Ca3.2Al0.04Si2O8.3296H2.1392:2.3446H2O + 6.520H+ = 0.040Al+3 + 3.200Ca+2 + 2.000H4SiO4 + 2.6742H2O + log_k 56.220 + delta_h -322.694 #kJ/mol #Internal calculation + -analytic -1.661392E+3 -2.2736109E-1 1.1270564E+5 5.9521001E+2 -5.8158601E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.7A0.025SH +Ca1.4Al0.1Si2O6.1077H1.1154:1.5092H2O + 3.100H+ + 0.3831H2O = 0.100Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 18.203 + delta_h -110.731 #kJ/mol #Internal calculation + -analytic -1.121563E+3 -1.462932E-1 7.3427015E+4 3.9843325E+2 -4.3370047E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8A0.025SH +Ca1.6Al0.1Si2O6.331H1.162:1.6746H2O + 3.500H+ = 0.100Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.0056H2O + log_k 22.108 + delta_h -133.284 #kJ/mol #Internal calculation + -analytic -1.1793458E+3 -1.5519884E-1 7.7582015E+4 4.1950822E+2 -4.4918796E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.7A0.05SH +Ca1.4Al0.2Si2O6.2658H1.1316:1.6968H2O + 3.400H+ + 0.0374H2O = 0.200Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 19.290 + delta_h -125.656 #kJ/mol #Internal calculation + -analytic -1.1632315E+3 -1.5354988E-1 7.6321758E+4 4.1323449E+2 -4.4627952E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8A0.05SH +Ca1.6Al0.2Si2O6.4921H1.1842:1.7636H2O + 3.800H+ = 0.200Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.2557H2O + log_k 23.173 + delta_h -148.678 #kJ/mol #Internal calculation + -analytic -1.217671E+3 -1.621328E-1 8.0314689E+4 4.3309156E+2 -4.609113E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C2AH8 +Ca2Al2O5:8H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 13.000H2O + log_k 59.723 + delta_h -436.130 #kJ/mol #06bla/las + -analytic -1.7346637E+3 -2.3804512E-1 1.1041064E+5 6.232244E+2 -4.1857412E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: 06bla/las; S°: Internal calculation; V°: 92wol; + +C2SHa +Ca2(HSiO4)(OH) + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.000H2O + log_k 35.545 + delta_h -195.771 #kJ/mol #10abla/bou + -analytic -9.2430752E+2 -1.2731736E-1 6.2844135E+4 3.3224777E+2 -3.1195834E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +C3AH6 +Ca3Al2(OH)12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 12.000H2O + log_k 80.332 + delta_h -584.260 #kJ/mol #99sch/nav + -analytic -1.7858029E+3 -2.8803505E-1 1.1970595E+5 6.4758061E+2 -4.6117004E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 99sch/nav; S°: Internal calculation; Cp: 79ede/sat; V°: 92wol; + +C3FH6 +Ca3Fe2(OH)12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 12.000H2O + log_k 72.382 + delta_h -509.370 #kJ/mol #85bab/mat + -analytic -1.9413488E+3 -3.0335333E-1 1.2528639E+5 7.0390811E+2 -5.1390961E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +C4AH13 +Ca4Al2O7:13H2O + 14.000H+ = 2.000Al+3 + 4.000Ca+2 + 20.000H2O + log_k 103.670 + delta_h -647.400 #kJ/mol #76hou/ste + -analytic -2.1674746E+3 -3.2685802E-1 1.4528384E+5 7.8649867E+2 -5.7626461E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 76hou/ste; S°: Internal calculation; Cp: 10bbla/bou; V°: 92wol; + +C4FH13 +Ca4Fe2O7:13H2O + 14.000H+ = 4.000Ca+2 + 2.000Fe+3 + 20.000H2O + log_k 95.142 + delta_h -569.205 #kJ/mol #85bab/mat + -analytic -2.2790678E+3 -3.4978791E-1 1.4486256E+5 8.3140351E+2 -5.744869E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 85bab/mat; V°: 97tay; + +Ca(element) +Ca + 0.500O2 + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 139.842 + delta_h -822.763 #kJ/mol #89cox/wag + -analytic -3.6438219E+2 -5.800883E-2 6.2982687E+4 1.3095262E+2 -1.2230594E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ca3(AsO4)2:3.66H2O +Ca3(AsO4)2:3.66H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ca+2 + 3.660H2O + log_k 16.774 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4(OH)2(AsO4)2:4H2O +Ca4(OH)2(AsO4)2:4H2O + 6.000H+ = 2.000H2AsO4- + 4.000Ca+2 + 6.000H2O + log_k 37.096 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4H(PO4)3:2.5H2O +Ca4H(PO4)3:2.5H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 2.500H2O + log_k 11.813 + #References = LogK/DGf: 84nan; + #References = LogK/DGf: 84nan; V°: Default value; + +Ca4H(PO4)3:3H2O +Ca4H(PO4)3:3H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 3.000H2O + log_k 10.118 + #References = LogK/DGf: NIST46.4; + #References = LogK/DGf: NIST46.4; V°: Default value; + +Ca5(AsO4)3OH +Ca5(AsO4)3OH + 7.000H+ = 3.000H2AsO4- + 5.000Ca+2 + 1.000H2O + log_k 31.611 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +CaAlH(PO4)2:6H2O +CaAlH(PO4)2:6H2O + 3.000H+ = 1.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k -14.304 + #References = LogK/DGf: 64atay/gur; + #References = LogK/DGf: 64atay/gur; V°: Default value; + +CaCl2:2H2O +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.952 + delta_h -44.790 #kJ/mol #87gar/par + -analytic -1.555851E+3 -2.4235408E-1 8.6627587E+4 5.6580889E+2 -4.848861E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +CaCl2:4H2O +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.359 + delta_h -11.310 #kJ/mol #87gar/par + -analytic -1.6007547E+3 -2.4169682E-1 8.6973605E+4 5.8229303E+2 -4.8341793E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCl2:H2O +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.849 + delta_h -52.160 #kJ/mol #87gar/par + -analytic -1.5551146E+3 -2.462483E-1 8.7102469E+4 5.6560817E+2 -4.9176973E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 + delta_h -22.807 #kJ/mol #Internal calculation + -analytic -1.6003839E+3 -2.5327245E-1 8.8679287E+4 5.7948408E+2 -5.2073984E+6 + #References = LogK/DGf: 04wan/li; DHf/DHr: Internal calculation; S°: 03dea; V°: 90rob/cam; + +CaHAsO3 +CaHAsO3 + 1.000H+ = 1.000H2AsO3- + 1.000Ca+2 + log_k 34.250 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +CaHAsO4:H2O +CaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000H2O + log_k 2.021 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Calcite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 1.847 + delta_h -25.325 #kJ/mol #Internal calculation + -analytic -8.5009769E+2 -1.3947083E-1 4.6880816E+4 3.0964755E+2 -2.6591399E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 82plu/bus; Cp: 95rob/hem; V°: 78hel/del,82plu/bus; + +Calomel +Hg2Cl2 = 2.000Cl- + 1.000Hg2+2 + log_k -17.844 + delta_h 98.080 #kJ/mol #89cox/wag + -analytic -1.4752305E+3 -2.4016648E-1 7.5071959E+4 5.377565E+2 -4.7508137E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 85cha/dav; V°: 95rob/hem; + +Carbonate(K) +K2CO3:1.5H2O + 1.000H+ = 1.000HCO3- + 2.000K+ + 1.500H2O + log_k 13.359 + delta_h -15.889 #kJ/mol #Internal calculation + -analytic -8.4310854E+2 -1.2193778E-1 4.6997675E+4 3.0865172E+2 -2.5376147E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Carnallite +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.336 + delta_h 9.340 #kJ/mol #74nau/ryz + -analytic -2.4013581E+3 -3.5694639E-1 1.2977001E+5 8.7250899E+2 -7.2981156E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Cassiterite +SnO2 + 2.000H+ = 1.000Sn+2 + 0.500O2 + 1.000H2O + log_k -45.456 + delta_h 276.957 #kJ/mol #89cox/wag + -analytic -1.9555862E+2 -3.0314741E-2 -4.8823113E+3 7.2858703E+1 -4.2383267E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cattierite +CoS2 + 0.750H2O = 1.000Co+2 + 1.500HS- + 0.250S2O3-2 + log_k -27.183 + delta_h 120.151 #kJ/mol #95rob/hem + -analytic -1.5956797E+3 -2.5849685E-1 8.0777162E+4 5.7925091E+2 -5.2161779E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Cd(element) +Cd + 0.500O2 + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 56.614 + delta_h -355.683 #kJ/mol #By convention + -analytic -3.971198E+2 -6.0896205E-2 4.039564E+4 1.4194817E+2 -1.31913E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cd(OH)2 +Cd(OH)2 + 2.000H+ = 1.000Cd+2 + 2.000H2O + log_k 13.862 + delta_h -87.730 #kJ/mol #Internal calculation + -analytic -3.0555379E+2 -4.5670879E-2 2.0230697E+4 1.1079785E+2 -7.9857844E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 99yun/glu; V°: 01mer/vie; + +Cd3(PO4)2 +Cd3(PO4)2 + 4.000H+ = 3.000Cd+2 + 2.000H2PO4- + log_k 8.970 + delta_h -206.960 #kJ/mol #01ben/jem + -analytic -2.2188201E+3 -3.4072542E-1 1.2852108E+5 7.974586E+2 -6.6619766E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: 01ben/jem; S°: Internal calculation; V°: Default value; + +Cd5(PO4)3Cl +Cd5(PO4)3Cl + 6.000H+ = 5.000Cd+2 + 1.000Cl- + 3.000H2PO4- + log_k 12.673 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Cd5(PO4)3OH +Cd5(PO4)3OH + 7.000H+ = 5.000Cd+2 + 3.000H2PO4- + 1.000H2O + log_k 19.843 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CdCl2 +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.656 + delta_h -18.580 #kJ/mol #82wag/eva + -analytic -1.5398285E+3 -2.5000429E-1 8.4903052E+4 5.5985763E+2 -5.012328E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 84pan; + +CdCl2:2.5H2O +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.897 + delta_h 7.285 #kJ/mol #82wag/eva + -analytic -1.5982554E+3 -2.4479563E-1 8.6152936E+4 5.8030142E+2 -4.936406E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdCl2:H2O +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.691 + delta_h -7.470 #kJ/mol #82wag/eva + -analytic -1.5752675E+3 -2.470366E-1 8.5910114E+4 5.7188057E+2 -4.9775653E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdSiO3 +CdSiO3 + 2.000H+ + 1.000H2O = 1.000Cd+2 + 1.000H4SiO4 + log_k 7.793 + delta_h -59.861 #kJ/mol #77bar/kna + -analytic -6.9406813E+2 -9.3870006E-2 4.3858156E+4 2.4709479E+2 -2.5487506E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 77bar/kna; S°: 77bar/kna; Cp: 77bar/kna; V°: Default value; + +CdSO4 +CdSO4 = 1.000Cd+2 + 1.000SO4-2 + log_k -0.157 + delta_h -51.980 #kJ/mol #82wag/eva + -analytic -1.6519282E+3 -2.6396402E-1 9.341426E+4 5.9762565E+2 -5.4781603E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 74nau/ryz; V°: 94pan; + +CdSO4:8/3H2O +CdSO4:2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.723 + delta_h -19.126 #kJ/mol #89cox/wag + -analytic -1.6718458E+3 -2.6791743E-1 9.1743077E+4 6.0721101E+2 -5.3522102E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 82dek; V°: 95rob/hem; + +Celadonite +K(MgAl)Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 1.000Mg+2 + 4.000H4SiO4 + log_k 10.218 + delta_h -114.928 #kJ/mol #02par/vid + -analytic -2.2951597E+3 -3.0749038E-1 1.4288441E+5 8.1489322E+2 -8.7631954E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celadonite(Fe) +KFeAlSi4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000Fe+2 + 1.000K+ + 4.000H4SiO4 + log_k 6.448 + delta_h -94.529 #kJ/mol #02par/vid + -analytic -2.263818E+3 -3.0410611E-1 1.4008687E+5 8.0369207E+2 -8.6761644E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celestite +SrSO4 = 1.000SO4-2 + 1.000Sr+2 + log_k -6.620 + delta_h -2.451 #kJ/mol #Internal calculation + -analytic -1.6382597E+3 -2.6134201E-1 9.0847992E+4 5.929224E+2 -5.5375878E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: Internal calculation; S°: 06bla/ign; Cp: 06bla/ign; V°: 78hel/del; + +Cerussite +PbCO3 + 1.000H+ = 1.000HCO3- + 1.000Pb+2 + log_k -2.963 + delta_h 12.709 #kJ/mol #Internal calculation + -analytic -8.8003392E+2 -1.4186278E-1 4.7401035E+4 3.2029657E+2 -2.8596598E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: Internal calculation; S°: 60kel; Cp: 78hel/del; V°: 78hel/del; + +Chabazite +Ca(Al2Si4)O12:6H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + 2.000H2O + log_k 11.541 + delta_h -200.464 #kJ/mol #08bla + -analytic -2.5875779E+3 -3.5298441E-1 1.6180839E+5 9.1700928E+2 -9.5494778E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Chalcanthite +CuSO4:5H2O = 1.000Cu+2 + 1.000SO4-2 + 5.000H2O + log_k -2.681 + delta_h 6.384 #kJ/mol #Internal calculation + -analytic -1.757937E+3 -2.5797348E-1 9.5315507E+4 6.3579287E+2 -5.4000291E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Chalcedony +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.450 + delta_h 21.907 #kJ/mol #78hel/del + -analytic -3.5123163E+2 -4.1614757E-2 2.1730112E+4 1.2331201E+2 -1.5842401E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chalcocite(alpha) +Cu2S + 1.000H+ = 2.000Cu+ + 1.000HS- + log_k -34.020 + delta_h 203.728 #kJ/mol #Internal calculation + -analytic -8.6799465E+2 -1.364481E-1 3.6090718E+4 3.1664576E+2 -2.6589355E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 78hel/del; V°: 84pan/stu; + +Chalcocyanite +CuSO4 = 1.000Cu+2 + 1.000SO4-2 + log_k 2.940 + delta_h -72.762 #kJ/mol #89cox/wag + -analytic -1.6722166E+3 -2.6806438E-1 9.5236736E+4 6.0518365E+2 -5.4965898E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Chalcopyrite(alpha) +CuFeS2 + 2.000H+ = 1.000Cu+2 + 1.000Fe+2 + 2.000HS- + log_k -33.986 + delta_h 137.477 #kJ/mol #95rob/hem + -analytic -1.924317E+3 -3.081148E-1 9.6811265E+4 6.976372E+2 -6.1130764E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 47.603 + delta_h -497.518 #kJ/mol #01vid/par + -analytic -3.7422355E+3 -5.4789298E-1 2.3185338E+5 1.338448E+3 -1.2120616E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01vid/par; S°: 01vid/par; Cp: 05vid/par; V°: 05vid/par; + +Chlorapatite(Pp) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 14.533 + #References = LogK/DGf: 84vie/tar,after 72bduf; + #References = LogK/DGf: 84vie/tar,after 72bduf; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorapatite(Synth) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 5.210 + delta_h -132.541 #kJ/mol #Internal calculation + -analytic -3.7341077E+3 -6.1239758E-1 2.0792342E+5 1.357092E+3 -1.1868188E+7 + #References = LogK/DGf: 68val/kog; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorargyrite +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.749 + delta_h 65.704 #kJ/mol #89cox/wag + -analytic -7.3805154E+2 -1.15886E-1 3.7595198E+4 2.6854595E+2 -2.4658989E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78rob/hem,70pan; V°: 95rob/hem; + +Chlorite(Cca-2) +(Mg2.964Fe1.927Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 + 17.468H+ = 2.483Al+3 + 0.011Ca+2 + 1.712Fe+2 + 2.964Mg+2 + 2.633H4SiO4 + 0.215Fe+3 + 7.468H2O + log_k 61.339 + delta_h -627.242 #kJ/mol #14bla/gai + -analytic -3.9196735E+3 -5.7906678E-1 2.4546019E+5 1.4019542E+3 -1.232598E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 09gai/rog; V°: 14bla/gai; + +Chloritoid +FeAl2SiO5(OH)2 + 8.000H+ = 2.000Al+3 + 1.000Fe+2 + 1.000H4SiO4 + 3.000H2O + log_k 21.787 + delta_h -289.851 #kJ/mol #87woo/gar + -analytic -1.6643862E+3 -2.5448941E-1 1.0438177E+5 5.9428858E+2 -5.2071617E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chloromagnesite +MgCl2 = 2.000Cl- + 1.000Mg+2 + log_k 22.025 + delta_h -159.540 #kJ/mol #98cha + -analytic -1.5873819E+3 -2.5606599E-1 9.4920387E+4 5.761318E+2 -5.1746597E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Chromite +FeCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Fe+2 + 4.000H2O + log_k 15.126 + delta_h -268.820 #kJ/mol #95rob/hem + -analytic -1.3655056E+3 -2.161256E-1 8.3517093E+4 4.8806529E+2 -3.7987696E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Chrysotile +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.182 + delta_h -244.552 #kJ/mol #04eva + -analytic -1.8039877E+3 -2.4743291E-1 1.1552931E+5 6.4375706E+2 -6.1763163E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 78hel/del; + +Cinnabar(alpha) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -39.005 + delta_h 207.256 #kJ/mol #78hel/del + -analytic -9.1508706E+2 -1.4584062E-1 3.8659747E+4 3.3236538E+2 -2.8906305E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 87pan/mah; V°: 78hel/del; + +Cinnabar(beta) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -38.620 + #delta_h 0.000 #kJ/mol + -analytic -9.1312565E+2 -1.4554446E-1 3.8723194E+4 3.3154914E+2 -2.8779424E+6 + #References = LogK/DGf: Internal calculation; Cp: 87pan/mah; V°: Default value; + +Claudetite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.930 + delta_h 94.727 #kJ/mol #Internal calculation + -analytic -4.9288445E+2 -9.1503089E-2 1.7342083E+4 1.8317982E+2 -9.9527093E+5 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 61.706 + delta_h -593.773 #kJ/mol #05vid/par + -analytic -3.933293E+3 -5.6860144E-1 2.4698841E+5 1.4055516E+3 -1.2607E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Clinoclase +Cu3AsO4(OH)3 + 5.000H+ = 1.000H2AsO4- + 3.000Cu+2 + 3.000H2O + log_k 10.103 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 + log_k -2.085 + delta_h -58.407 #kJ/mol #09bla + -analytic -2.3815518E+3 -3.0085981E-1 1.4942318E+5 8.390927E+2 -9.6254008E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 + log_k -1.142 + delta_h -49.035 #kJ/mol #09bla + -analytic -2.3148616E+3 -2.905299E-1 1.4612903E+5 8.1530832E+2 -9.5298429E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 + log_k -0.113 + delta_h -50.769 #kJ/mol #09bla + -analytic -2.3846087E+3 -2.9645291E-1 1.4988094E+5 8.401942E+2 -9.6738611E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinozoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 41.904 + delta_h -473.273 #kJ/mol #04got + -analytic -3.1715578E+3 -4.6903394E-1 2.0085705E+5 1.1313077E+3 -1.0642395E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Co(element) +Co + 0.500O2 + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 52.733 + delta_h -337.363 #kJ/mol #By convention + -analytic -4.2222181E+2 -6.5911962E-2 4.0708492E+4 1.5106804E+2 -1.3990067E+6 + #References = S°: 87fer, 91din; Cp: 87fer, 91din; V°: 87fer; + +Co(FeO2)2(alpha) +Co(FeO2)2 + 8.000H+ = 1.000Co+2 + 2.000Fe+3 + 4.000H2O + log_k 0.775 + delta_h -159.200 #kJ/mol #74nau/ryz + -analytic -1.3609059E+3 -2.1592327E-1 7.7662036E+4 4.8820401E+2 -3.7735897E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Co(OH)2(blue) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.801 + #References = LogK/DGf: 98ply/zha; + #References = LogK/DGf: 98ply/zha; V°: 01mer/vie; + +Co(OH)2(pink-pc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.205 + delta_h -93.560 #kJ/mol #98ply/zha + -analytic -3.6762496E+2 -5.0273126E-2 2.3802884E+4 1.3196506E+2 -9.3826672E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co(OH)2(pink-wc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 12.207 + delta_h -88.460 #kJ/mol #98ply/zha + -analytic -3.6773008E+2 -5.0273126E-2 2.3536494E+4 1.3196506E+2 -9.3826672E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co2SiO4 +Co2SiO4 + 4.000H+ = 2.000Co+2 + 1.000H4SiO4 + log_k 7.358 + delta_h -97.061 #kJ/mol #82wag/eva + -analytic -1.038818E+3 -1.4608633E-1 6.3991738E+4 3.6993709E+2 -3.5808584E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 61kel/kin; V°: 82pan; + +Co3(PO4)2 +Co3(PO4)2 + 4.000H+ = 3.000Co+2 + 2.000H2PO4- + log_k 4.360 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CoCl2 +CoCl2 = 2.000Cl- + 1.000Co+2 + log_k 8.474 + delta_h -79.220 #kJ/mol #98cha + -analytic -1.5576853E+3 -2.5385016E-1 8.897969E+4 5.6601013E+2 -5.0802322E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoCl2:6H2O +CoCl2:6H2O = 2.000Cl- + 1.000Co+2 + 6.000H2O + log_k -2.534 + delta_h 8.060 #kJ/mol #97smi/mar + -analytic -1.6775899E+3 -2.4368585E-1 8.9533977E+4 6.0727459E+2 -4.9112606E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: 94pan; + +Coesite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.910 + delta_h 19.112 #kJ/mol #78hel/del + -analytic -3.527031E+2 -4.1818062E-2 2.195059E+4 1.2386474E+2 -1.5873687E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +CoF2 +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.391 + delta_h -56.770 #kJ/mol #98cha + -analytic -1.6903413E+3 -2.7132141E-1 9.4539877E+4 6.1180182E+2 -5.4319926E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoHPO4 +CoHPO4 + 1.000H+ = 1.000Co+2 + 1.000H2PO4- + log_k 0.490 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Conichalcite +CaCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Cu+2 + 1.000H2O + log_k 1.291 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Connellite +Cu37Cl8(SO4)2(OH)62:8H2O + 62.000H+ = 8.000Cl- + 37.000Cu+2 + 2.000SO4-2 + 70.000H2O + log_k 188.071 + delta_h -1554.399 #kJ/mol #Internal calculation + -analytic -2.0100792E+4 -3.0717503E+0 1.1510558E+6 7.2803175E+3 -5.9614214E+7 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +CoO +CoO + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 13.775 + delta_h -105.530 #kJ/mol #95rob/hem + -analytic -3.2438693E+2 -5.0962961E-2 2.2180786E+4 1.1684824E+2 -9.0419208E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cooperite +PtS + 1.000H+ = 1.000Pt+2 + 1.000HS- + log_k -60.932 + delta_h 321.919 #kJ/mol #Internal calculation + -analytic -9.6572844E+2 -1.5547775E-1 3.5270208E+4 3.5048023E+2 -3.0565786E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Copiapite +Fe5(SO4)6(OH)2:20H2O + 2.000H+ = 4.000Fe+3 + 6.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.563 + delta_h -206.300 #kJ/mol #02hem/sea + -analytic -1.0864336E+4 -1.62485E+0 5.9905788E+5 3.9201601E+3 -3.3531377E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Coquimbite +Fe2(SO4)3:9H2O = 2.000Fe+3 + 3.000SO4-2 + 9.000H2O + log_k -8.976 + delta_h -110.290 #kJ/mol #02hem/sea + -analytic -5.2353491E+3 -7.8891898E-1 2.8976809E+5 1.8886427E+3 -1.6322713E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Cordierite +Mg2Al3(AlSi5)O18 + 16.000H+ + 2.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 49.433 + delta_h -648.745 #kJ/mol #95rob/hem + -analytic -4.3696636E+3 -6.2958321E-1 2.8022776E+5 1.5507866E+3 -1.5147654E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cordierite(hydrated) +Mg2Al3(AlSi5)O18:H2O + 16.000H+ + 1.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 51.683 + delta_h -658.326 #kJ/mol #78hel/del + -analytic -4.3487968E+3 -6.2643937E-1 2.794002E+5 1.5435514E+3 -1.5047659E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Corkite +PbFe3(PO4)(OH)6SO4 + 8.000H+ = 3.000Fe+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -1.943 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Cornetite +Cu3PO4(OH)3 + 5.000H+ = 3.000Cu+2 + 1.000H2PO4- + 3.000H2O + log_k 15.018 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Corundum(alpha) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 18.301 + delta_h -258.590 #kJ/mol #89cox/wag + -analytic -9.4860009E+2 -1.5787708E-1 6.0832419E+4 3.3914801E+2 -2.601091E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Corundum(gamma) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 21.522 + delta_h -277.390 #kJ/mol #89cox/wag + -analytic -9.4999225E+2 -1.5841591E-1 6.1869865E+4 3.3969343E+2 -2.6059688E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 78hel/del; + +CoS(alpha) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -7.441 + delta_h 11.840 #kJ/mol #74nau/ryz + -analytic -9.8081985E+2 -1.5438024E-1 5.2331559E+4 3.5505659E+2 -3.0826179E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 03dea; + +CoS(beta) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -11.070 + #References = LogK/DGf: 61kel/kin; + #References = LogK/DGf: 61kel/kin; V°: 03dea; + +CoSO4 +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.009 + delta_h -78.680 #kJ/mol #98cha + -analytic -1.665155E+3 -2.6798638E-1 9.5300782E+4 6.0234072E+2 -5.5139462E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Cotunnite +PbCl2 = 2.000Cl- + 1.000Pb+2 + log_k -4.807 + delta_h 26.160 #kJ/mol #98cha + -analytic -1.5285737E+3 -2.4847531E-1 8.2798391E+4 5.56649E+2 -5.0890471E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Covellite +CuS + 1.000H+ = 1.000Cu+2 + 1.000HS- + log_k -22.060 + delta_h 96.859 #kJ/mol #Internal calculation + -analytic -9.6590567E+2 -1.5396697E-1 4.7082597E+4 3.5005256E+2 -3.0532321E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 84pan/stu; V°: 84pan/stu; + +Cr(element) +Cr + 0.500O2 + 2.000H+ = 1.000Cr+2 + 1.000H2O + log_k 70.927 + delta_h -437.463 #kJ/mol #By convention + -analytic -4.1918772E+2 -6.5280642E-2 4.5814893E+4 1.5015581E+2 -1.3900134E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Cr(OH)2(s) +Cr(OH)2 + 2.000H+ = 1.000Cr+2 + 2.000H2O + log_k 11.002 + delta_h -75.446 #kJ/mol #Internal calculation + -analytic -3.8162222E+2 -5.2499966E-2 2.3647804E+4 1.3740262E+2 -9.8065626E+5 + #References = LogK/DGf: 41hum/sto; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr(OH)3(s) +Cr(OH)3 + 3.000H+ = 1.000Cr+3 + 3.000H2O + log_k 9.353 + delta_h -115.301 #kJ/mol #Internal calculation + -analytic -5.4711646E+2 -7.9193855E-2 3.333245E+4 1.9538296E+2 -1.3492986E+6 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr2(SO4)3(s) +Cr2(SO4)3 = 2.000Cr+3 + 3.000SO4-2 + log_k 4.379 + delta_h -277.720 #kJ/mol #91kna/kub + -analytic -4.9834942E+3 -8.0843973E-1 2.858872E+5 1.8002483E+3 -1.6405967E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; Cp: 91kna/kub; V°: 94pan; + +Cr2S3(s) +Cr2S3 + 1.000H+ + 0.750H2O = 2.000Cr+2 + 2.500HS- + 0.250S2O3-2 + log_k -16.704 + delta_h 29.851 #kJ/mol #84pan/stu + -analytic -2.5536734E+3 -4.1073391E-1 1.3750673E+5 9.2606397E+2 -8.2897942E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Crandallite +CaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k 21.051 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +CrCl2(s) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.744 + delta_h -103.560 #kJ/mol #98bal/nor + -analytic -1.5567584E+3 -2.5305905E-1 9.0178871E+4 5.6558148E+2 -5.0672435E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +CrCl3(s) +CrCl3 + 0.500H2O = 2.500Cl- + 1.000Cr+2 + 0.500ClO- + 1.000H+ + log_k -15.227 + delta_h 58.083 #kJ/mol #98bal/nor + -analytic -2.1812433E+3 -3.5513694E-1 1.1640242E+5 7.9307607E+2 -7.1942121E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +Cristobalite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.158 + delta_h 18.829 #kJ/mol #04fab/sax + -analytic -3.544017E+2 -4.1702635E-2 2.2114271E+4 1.2427357E+2 -1.6001472E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04fab/sax; S°: 04fab/sax; Cp: 04fab/sax; V°: 04fab/sax; + +Cristobalite(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.096 + #delta_h 0.000 #kJ/mol + -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 + #References = LogK/DGf: Internal calculation; Cp: 04fab/sax; V°: 04fab/sax; + +CrO2(s) +CrO2 + 3.000H+ = 1.000Cr+3 + 0.250O2 + 1.500H2O + log_k 0.443 + delta_h -74.378 #kJ/mol #04chi + -analytic -4.2881145E+2 -7.0876056E-2 2.4921682E+4 1.5330843E+2 -1.1158625E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 93bar; V°: 92wol; + +CrO3(s) +CrO3 + 1.000H2O = 1.000CrO4-2 + 2.000H+ + log_k -3.019 + delta_h -10.070 #kJ/mol #98bal/nor + -analytic -1.2674558E+3 -2.0965617E-1 7.0660776E+4 4.6023827E+2 -4.3451972E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 92wol; + +Crocoite +PbCrO4 = 1.000CrO4-2 + 1.000Pb+2 + log_k -12.550 + delta_h 48.940 #kJ/mol #76del/hep + -analytic -1.5708609E+3 -2.5330557E-1 8.4654283E+4 5.6987411E+2 -5.35265E+6 + #References = LogK/DGf: 42kol/per; DHf/DHr: 76del/hep; S°: Internal calculation; Cp: 74nau/ryz; V°: 00lyd; + +Cronstedtite(Th) +Fe3SiAlO5(OH)4 + 10.000H+ = 1.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 1.000Fe+3 + 5.000H2O + log_k 96.643 + delta_h -738.731 #kJ/mol #15bla/vie + -analytic -2.0074006E+3 -2.9853864E-1 1.4641628E+5 7.1605734E+2 -6.2107203E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +CrPO4(green) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k -5.326 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrPO4(purple) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k 0.298 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrS(s) +CrS + 1.000H+ = 1.000Cr+2 + 1.000HS- + log_k 1.675 + delta_h -38.860 #kJ/mol #84pan/stu + -analytic -9.6517921E+2 -1.5487857E-1 5.4210441E+4 3.4989438E+2 -3.0741518E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Cu(element) +Cu + 0.500O2 + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 31.601 + delta_h -214.586 #kJ/mol #By convention + -analytic -4.2540758E+2 -6.5327607E-2 3.438206E+4 1.5224054E+2 -1.3815072E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cu(OH)2 +Cu(OH)2 + 2.000H+ = 1.000Cu+2 + 2.000H2O + log_k 8.672 + delta_h -62.658 #kJ/mol #Internal calculation + -analytic -3.3666279E+2 -4.9930343E-2 2.0701537E+4 1.216584E+2 -9.1093669E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +Cu2SO4 +Cu2SO4 = 2.000Cu+ + 1.000SO4-2 + log_k -1.387 + delta_h -16.749 #kJ/mol #00pui + -analytic -1.568224E+3 -2.4863101E-1 8.6685802E+4 5.6885969E+2 -5.1011532E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 84pan/stu; V°: 84pan/stu; + +Cu2SO5 +Cu2SO5 + 2.000H+ = 2.000Cu+2 + 1.000SO4-2 + 1.000H2O + log_k 10.304 + delta_h -137.222 #kJ/mol #00pui + -analytic -1.9974029E+3 -3.1787668E-1 1.1581856E+5 7.220889E+2 -6.4658431E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 98cha; V°: 98cha; + +Cu3(PO4)2 +Cu3(PO4)2 + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + log_k 2.210 + delta_h -154.596 #kJ/mol #Internal calculation + -analytic -2.2061797E+3 -3.5165658E-1 1.256368E+5 7.9556988E+2 -6.8214649E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cu3(PO4)2:3H2O +Cu3(PO4)2:3H2O + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + 3.000H2O + log_k 3.983 + delta_h -142.084 #kJ/mol #Internal calculation + -analytic -2.23932E+3 -3.5189206E-1 1.266151E+5 8.0837746E+2 -6.8205072E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cu4(NO3)2(OH)6 +Cu4(NO3)2(OH)6 + 6.000H+ = 4.000Cu+2 + 2.000NO3- + 6.000H2O + log_k 14.506 + delta_h -104.797 #kJ/mol #Internal calculation + -analytic -2.5319236E+3 -3.9091715E-1 1.4171661E+5 9.1929025E+2 -7.7392407E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +CuCO3 +CuCO3 + 1.000H+ = 1.000HCO3- + 1.000Cu+2 + log_k -1.120 + delta_h -19.417 #kJ/mol #Internal calculation + -analytic -9.2672644E+2 -1.4906832E-1 5.0839146E+4 3.363369E+2 -2.9075173E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +CuF +CuF = 1.000Cu+ + 1.000F- + log_k -4.712 + delta_h 15.552 #kJ/mol #84pan/stu + -analytic -7.9465013E+2 -1.2605589E-1 4.2204908E+4 2.8862734E+2 -2.508921E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 09hon; + +CuF2 +CuF2 = 1.000Cu+2 + 2.000F- + log_k 1.114 + delta_h -66.622 #kJ/mol #84pan/stu + -analytic -1.6993335E+3 -2.7172344E-1 9.5414751E+4 6.1527418E+2 -5.4239539E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +CuF2:2H2O +CuF2:2H2O = 1.000Cu+2 + 2.000F- + 2.000H2O + log_k -4.548 + delta_h -15.030 #kJ/mol #Internal calculation + -analytic -1.6994665E+3 -2.6788903E-1 9.2886119E+4 6.158373E+2 -5.3870415E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 07gre/per; + +Cummingtonite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 76.152 + delta_h -596.457 #kJ/mol #98hol/pow + -analytic -5.2421442E+3 -6.9998733E-1 3.3979766E+5 1.8611863E+3 -1.9385351E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Cuprite +Cu2O + 2.000H+ = 2.000Cu+ + 1.000H2O + log_k -1.470 + delta_h 25.915 #kJ/mol #95rob/hem + -analytic -2.0387364E+2 -2.8150991E-2 8.6475258E+3 7.5329242E+1 -4.0932625E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 78hel/del; + +Dawsonite +NaAlCO3(OH)2 + 3.000H+ = 1.000Al+3 + 1.000HCO3- + 1.000Na+ + 2.000H2O + log_k 4.327 + delta_h -76.330 #kJ/mol #76fer/stu + -analytic -1.21599E+3 -1.9110794E-1 6.8919359E+4 4.3970018E+2 -3.7220307E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76fer/stu; S°: 76fer/stu; Cp: 76fer/stu; V°: 95rob/hem; + +Diaspore +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 6.866 + delta_h -108.760 #kJ/mol #95rob/hem + -analytic -4.8201662E+2 -7.7930965E-2 2.9964822E+4 1.7237439E+2 -1.3257386E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Dickite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 9.397 + delta_h -180.552 #kJ/mol #06bla/pia + -analytic -1.6638485E+3 -2.4070345E-1 1.0291406E+5 5.916831E+2 -5.7109981E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Diopside +CaMg(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 21.743 + delta_h -153.574 #kJ/mol #Internal calculation + -analytic -1.332806E+3 -1.8198553E-1 8.603858E+4 4.749095E+2 -4.8802351E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Djurleite +Cu1.934S + 1.000H+ = 1.868Cu+ + 0.066Cu+2 + 1.000HS- + log_k -33.330 + delta_h 196.825 #kJ/mol #Internal calculation + -analytic -8.6915401E+2 -1.3576764E-1 3.6697803E+4 3.1661699E+2 -2.6872489E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Dolomite +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 3.533 + delta_h -65.360 #kJ/mol #95rob/hem + -analytic -1.7923552E+3 -2.8963391E-1 9.9594038E+4 6.511419E+2 -5.6008136E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Dolomite(disordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814432E+3 -2.8852695E-1 9.9263747E+4 6.4714027E+2 -5.5533944E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Dolomite(ordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 2.754 + delta_h -60.916 #kJ/mol #78hel/del,92ajoh + -analytic -1.792373E+3 -2.8963681E-1 9.9362832E+4 6.5114844E+2 -5.6008636E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Doralcharite +TlFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 2.000SO4-2 + 1.000Tl+ + 6.000H2O + log_k -2.221 + delta_h -230.910 #kJ/mol #09xio + -analytic -4.2350425E+3 -6.7654413E-1 2.4158966E+5 1.5269473E+3 -1.3697943E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +Duftite +PbCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Cu+2 + 1.000Pb+2 + 1.000H2O + log_k -1.974 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Eastonite +KMg2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 1.000K+ + 2.000Mg+2 + 2.000H4SiO4 + 4.000H2O + log_k 46.313 + delta_h -513.442 #kJ/mol #98hol/pow + -analytic -3.0257344E+3 -4.5185951E-1 1.9137182E+5 1.0805094E+3 -9.6667032E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Edenite(alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18.000H+ + 4.000H2O = 1.000Al+3 + 2.000Ca+2 + 5.000Mg+2 + 1.000Na+ + 7.000H4SiO4 + log_k 81.946 + delta_h -679.296 #kJ/mol #97got + -analytic -5.4623009E+3 -7.5241996E-1 3.5051336E+5 1.9444511E+3 -1.942E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97got; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Enstatite(alpha) +MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4 + log_k 11.844 + delta_h -93.265 #kJ/mol #78hel/del + -analytic -7.0139177E+2 -9.4618096E-2 4.5846726E+4 2.4912172E+2 -2.5565294E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Epidote +Ca2FeAl2Si3O12(OH) + 13.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000Fe+3 + 3.000H4SiO4 + 1.000H2O + log_k 32.230 + delta_h -411.613 #kJ/mol #04got + -analytic -3.1567388E+3 -4.6487997E-1 1.9676775E+5 1.1260692E+3 -1.0558252E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Epsomite +MgSO4:7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.873 + delta_h 10.991 #kJ/mol #Internal calculation + -analytic -1.6988081E+3 -2.5721818E-1 9.2712801E+4 6.1577249E+2 -5.4246599E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 95rob/hem; + +Erdite +NaFeS2:2H2O + 0.875H+ = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + 1.500H2O + log_k -5.500 + delta_h 27.385 #kJ/mol #14las/pia + -analytic -1.8074895E+3 -2.8349252E-1 9.7609895E+4 6.5664586E+2 -5.8402468E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: 14las/pia; + +Eskolaite +Cr2O3 + 6.000H+ = 2.000Cr+3 + 3.000H2O + log_k 7.756 + delta_h -197.990 #kJ/mol #04chi + -analytic -9.8817895E+2 -1.5834184E-1 6.0401277E+4 3.5225212E+2 -2.7616883E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 98cha; V°: 82pan; + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000SO4-2 + 38.000H2O + log_k 57.009 + delta_h -379.834 #kJ/mol #63ber/new + -analytic -6.6745712E+3 -1.0474291E+0 3.7870629E+5 2.4266186E+3 -2.0518895E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 63ber/new; S°: Internal calculation; Cp: 79ede/sat; V°: 70moo/tay; + +Ettringite(Cr) +Ca6Al2(OH)12(CrO4)3:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000CrO4-2 + 38.000H2O + log_k 60.279 + delta_h -503.048 #kJ/mol #00per/pal + -analytic -6.462794E+3 -1.0029528E+0 3.7372626E+5 2.3408513E+3 -1.9882337E+7 + #References = LogK/DGf: 00per/pal; DHf/DHr: 00per/pal; S°: Internal calculation; Cp: 00per/pal; V°: 70moo/tay; + +Ettringite(Fe) +Ca6Fe2(SO4)3(OH)12:26H2O + 12.000H+ = 6.000Ca+2 + 2.000Fe+3 + 3.000SO4-2 + 38.000H2O + log_k 54.589 + delta_h -344.348 #kJ/mol #Internal calculation + -analytic -6.6148727E+3 -1.0245412E+0 3.7573238E+5 2.4027407E+3 -2.0508554E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 98gla/tyr; + +Farringtonite +Mg3(PO4)2 + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + log_k 15.820 + delta_h -214.093 #kJ/mol #Internal calculation + -analytic -2.1864544E+3 -3.5145069E-1 1.2767723E+5 7.9006079E+2 -6.7671011E+6 + #References = LogK/DGf: 68rac/sop; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 63oet/mdo; V°: 84nri; + +Faustite +ZnAl6(PO4)4(OH)8:4H2O + 16.000H+ = 6.000Al+3 + 4.000H2PO4- + 1.000Zn+2 + 12.000H2O + log_k 19.627 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Fayalite +Fe2SiO4 + 4.000H+ = 2.000Fe+2 + 1.000H4SiO4 + log_k 19.030 + delta_h -157.157 #kJ/mol #Internal calculation + -analytic -1.0258478E+3 -1.4618015E-1 6.6129821E+4 3.6618221E+2 -3.5053712E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fe(element) +Fe + 0.500O2 + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 58.856 + delta_h -369.763 #kJ/mol #By convention + -analytic -4.2248325E+2 -6.5961519E-2 4.2457852E+4 1.5130357E+2 -1.4036127E+6 + #References = S°: 95par/kho; Cp: 98cha; V°: 04fab/sax; + +Fe(OH)2 +Fe(OH)2 + 2.000H+ = 1.000Fe+2 + 2.000H2O + log_k 12.852 + delta_h -88.121 #kJ/mol #Internal calculation + -analytic -3.3299984E+2 -5.0831539E-2 2.190257E+4 1.2042336E+2 -9.2751796E+5 + #References = LogK/DGf: 53leu/kho; DHf/DHr: Internal calculation; S°: 04chi; Cp: 98cha; V°: 01mer/vie; + +Fe10S11 +Fe10S11 + 9.000H+ + 0.750H2O = 10.000Fe+2 + 10.500HS- + 0.250S2O3-2 + log_k -59.393 + delta_h 28.630 #kJ/mol #05wal/pel + -analytic -1.0231691E+4 -1.6418452E+0 5.5394991E+5 3.7077556E+3 -3.2956546E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe11S12 +Fe11S12 + 10.000H+ + 0.750H2O = 11.000Fe+2 + 11.500HS- + 0.250S2O3-2 + log_k -64.318 + delta_h 21.930 #kJ/mol #05wal/pel + -analytic -1.1193273E+4 -1.7956615E+0 6.0638077E+5 4.0558402E+3 -3.6036712E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe2(SO4)3 +Fe2(SO4)3 = 2.000Fe+3 + 3.000SO4-2 + log_k 0.038 + delta_h -240.820 #kJ/mol #05maj/nav + -analytic -5.0254612E+3 -8.1192986E-1 2.8639592E+5 1.8156889E+3 -1.6516778E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05maj/nav; S°: 05maj/nav; Cp: 02hem/sea; V°: 95rob/hem; + +Fe7.016S8 +Fe7.016S8 + 6.032H+ + 0.738H2O = 7.016Fe+2 + 7.508HS- + 0.246S2O3-2 + log_k -47.307 + delta_h 52.039 #kJ/mol #05wal/pel + -analytic -7.4346812E+3 -1.2000209E+0 3.9979108E+5 2.6965143E+3 -2.3831792E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe9S10 +Fe9S10 + 8.000H+ + 0.750H2O = 9.000Fe+2 + 9.500HS- + 0.250S2O3-2 + log_k -55.460 + delta_h 37.210 #kJ/mol #05wal/pel + -analytic -9.2707725E+3 -1.4880288E+0 5.0142086E+5 3.359671E+3 -2.9876381E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +FeCl2 +FeCl2 = 2.000Cl- + 1.000Fe+2 + log_k 8.981 + delta_h -83.000 #kJ/mol #95par/kho + -analytic -1.5585061E+3 -2.5365884E-1 8.9252888E+4 5.661784E+2 -5.085739E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl2:2H2O +FeCl2:2H2O = 2.000Cl- + 1.000Fe+2 + 2.000H2O + log_k 4.361 + delta_h -44.808 #kJ/mol #08bla + -analytic -1.6107676E+3 -2.4925728E-1 8.9551087E+4 5.8420437E+2 -5.0213153E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeCl2:4H2O +FeCl2:4H2O = 2.000Cl- + 1.000Fe+2 + 4.000H2O + log_k 3.034 + delta_h -24.776 #kJ/mol #08bla + -analytic -1.7163246E+3 -2.582723E-1 9.3684709E+4 6.2250208E+2 -5.1734509E+6 + #References = LogK/DGf: 04chr; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl2:H2O +FeCl2:H2O = 2.000Cl- + 1.000Fe+2 + 1.000H2O + log_k 6.114 + delta_h -63.904 #kJ/mol #08bla + -analytic -1.6403139E+3 -2.5803682E-1 9.219673E+4 5.9502136E+2 -5.1744086E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl3 +FeCl3 + 0.500H2O = 2.500Cl- + 1.000Fe+2 + 0.500ClO- + 1.000H+ + log_k -2.348 + delta_h -22.957 #kJ/mol #95par/kho + -analytic -2.1900087E+3 -3.5702059E-1 1.2100306E+5 7.9592707E+2 -7.2189736E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl3:6H2O +FeCl3:6H2O = 3.000Cl- + 1.000Fe+3 + 6.000H2O + log_k 11.376 + delta_h -54.500 #kJ/mol #08bla + -analytic -2.4628446E+3 -3.7358238E-1 1.3547843E+5 8.9509667E+2 -7.436022E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeO +FeO + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 13.359 + delta_h -103.790 #kJ/mol #98cha + -analytic -3.3327288E+2 -5.1539534E-2 2.2778307E+4 1.1977513E+2 -9.5795774E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Ferricopiapite +Fe5(SO4)6O(OH):20H2O + 3.000H+ = 5.000Fe+3 + 6.000SO4-2 + 22.000H2O + log_k -20.491 + delta_h -222.300 #kJ/mol #02hem/sea + -analytic -1.1028378E+4 -1.653793E+0 6.0791316E+5 3.9784177E+3 -3.3985772E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Ferrihydrite(2L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 3.403 + delta_h -79.390 #kJ/mol #04maj/nav + -analytic -4.8305058E+2 -7.3766353E-2 2.8359549E+4 1.7273465E+2 -1.2526817E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrihydrite(6L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 3.003 + delta_h -76.190 #kJ/mol #04maj/nav + -analytic -4.8288997E+2 -7.3766353E-2 2.8192403E+4 1.7273465E+2 -1.2526817E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrite(Mn) +MnFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 14.909 + delta_h -233.808 #kJ/mol #91kna/kub + -analytic -1.3969262E+3 -2.1048378E-1 8.3432651E+4 4.9991008E+2 -3.7546979E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; V°: 63wyc; + +Ferrohexahydrite +FeSO4:6H2O = 1.000Fe+2 + 1.000SO4-2 + 6.000H2O + log_k -2.523 + delta_h 5.080 #kJ/mol #02hem/sea + -analytic -1.7860196E+3 -2.5570246E-1 9.6570679E+4 6.4508358E+2 -5.3676223E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 63wyc; + +Ferropargasite +Na(Ca2Fe4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Fe+2 + 1.000Na+ + 6.000H4SiO4 + log_k 83.843 + delta_h -811.949 #kJ/mol #Internal calculation + -analytic -5.6904992E+3 -8.1766908E-1 3.6331793E+5 2.0284623E+3 -1.9533576E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Ferrosilite(alpha) +FeSiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000H4SiO4 + log_k 8.053 + delta_h -67.838 #kJ/mol #78hel/del,85hel + -analytic -6.6565871E+2 -9.1071991E-2 4.2608236E+4 2.3669255E+2 -2.4644786E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,85hel; S°: 78hel/del,85hel; Cp: 78hel/del,85hel; V°: 78hel/del,85hel; + +Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Fe+2 + 8.000H4SiO4 + log_k 53.699 + delta_h -412.225 #kJ/mol #Internal calculation + -analytic -4.942592E+3 -6.6976495E-1 3.1400258E+5 1.7585882E+3 -1.8552107E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +FeS(am) +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -2.990 + delta_h -13.944 #kJ/mol #Internal calculation + -analytic -9.7855105E+2 -1.5384713E-1 5.3595697E+4 3.541519E+2 -3.0806961E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 08bla; + +FeSO4 +FeSO4 = 1.000Fe+2 + 1.000SO4-2 + log_k 1.105 + delta_h -67.140 #kJ/mol #02hem/sea + -analytic -1.6664998E+3 -2.6803306E-1 9.4748784E+4 6.0285988E+2 -5.5121092E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; Cp: 98cha; V°: 01mer/vie; + +Florencite +CeAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Ce+3 + 2.000H2PO4- + 6.000H2O + log_k 16.579 + delta_h -387.869 #kJ/mol #Internal calculation + -analytic -3.2764273E+3 -5.1637881E-1 1.9220932E+5 1.1768428E+3 -9.7541791E+6 + #References = LogK/DGf: 93sch/got; DHf/DHr: Internal calculation; S°: 93sch/got; Cp: 93sch/got; V°: 93sch/got; + +Florencite(La) +LaAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000La+3 + 2.000H2PO4- + 6.000H2O + log_k 18.176 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Fluorapatite(Natur) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k -0.910 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.7675938E+3 -6.2227437E-1 2.0719593E+5 1.369906E+3 -1.1775417E+7 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.510 + delta_h 14.561 #kJ/mol #Internal calculation + -analytic -1.6496805E+3 -2.6611418E-1 8.8752676E+4 5.9836725E+2 -5.3146007E+6 + #References = LogK/DGf: 04gar/muc; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fluorphlogopite +KMg3(AlSi3)O10(F)2 + 8.000H+ + 2.000H2O = 1.000Al+3 + 2.000F- + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 24.017 + delta_h -311.663 #kJ/mol #95rob/hem + -analytic -3.942573E+3 -5.8323303E-1 2.3765657E+5 1.4124165E+3 -1.3472307E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Forsterite +Mg2SiO4 + 4.000H+ = 2.000Mg+2 + 1.000H4SiO4 + log_k 28.609 + delta_h -217.115 #kJ/mol #Internal calculation + -analytic -1.0983766E+3 -1.5385695E-1 7.321503E+4 3.91599E+2 -3.7061609E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Foshagite +Ca4Si3O9(OH)2:0.5H2O + 8.000H+ + 0.500H2O = 4.000Ca+2 + 3.000H4SiO4 + log_k 65.959 + delta_h -373.238 #kJ/mol #56new + -analytic -2.2772909E+3 -3.0919715E-1 1.5248108E+5 8.1483143E+2 -8.1989745E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 63wyc; + +Friedel_Salt +Ca4Al2Cl2O6:10H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 2.000Cl- + 16.000H2O + log_k 74.946 + delta_h -486.198 #kJ/mol #10bbla/bou + -analytic -3.3745929E+3 -5.3105384E-1 2.0377591E+5 1.2270148E+3 -9.9349994E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Galena +PbS + 1.000H+ = 1.000Pb+2 + 1.000HS- + log_k -14.835 + delta_h 82.940 #kJ/mol #98cha + -analytic -9.2559024E+2 -1.4783405E-1 4.6673721E+4 3.3654235E+2 -3.0637176E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 78hel/del; + +Gallobeudantite +PbGa3(AsO4)(SO4)(OH)6 + 8.000H+ = 1.000H2AsO4- + 3.000Ga+3 + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -8.694 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +GaOOH +GaOOH + 3.000H+ = 1.000Ga+3 + 2.000H2O + log_k 1.487 + delta_h -42.093 #kJ/mol #Internal calculation + -analytic 9.5782754E+2 1.7552134E-1 -4.6284848E+4 -3.5697837E+2 2.6568082E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +Gaylussite +CaNa2(CO3)2:5H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 5.000H2O + log_k 11.229 + delta_h 1.696 #kJ/mol #Internal calculation + -analytic -1.8466947E+3 -2.5990269E-1 9.946122E+4 6.7151642E+2 -5.3162171E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Gehlenite +Ca2(Al2Si)O7 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 3.000H2O + log_k 55.240 + delta_h -494.151 #kJ/mol #95rob/hem + -analytic -1.8832924E+3 -2.9157019E-1 1.2620693E+5 6.7395732E+2 -5.8224906E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Gibbsite +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 7.738 + delta_h -102.759 #kJ/mol #Internal calculation + -analytic -4.9375037E+2 -8.0899785E-2 2.9713754E+4 1.779027E+2 -1.2676533E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 78hel/del; + +Gibbsite(am) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 10.578 + delta_h -119.770 #kJ/mol #93bar + -analytic -5.1603622E+2 -7.6452847E-2 3.2063453E+4 1.8448125E+2 -1.2995608E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93bar; S°: 93bar; V°: 78hel/del; + +Gibbsite(mc) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 9.353 + delta_h -102.510 #kJ/mol #90nor/plu + -analytic -5.1423761E+2 -7.6452847E-2 3.1161906E+4 1.8448125E+2 -1.2995608E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: 90nor/plu; S°: Internal calculation; V°: 78hel/del; + +Gismondine +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 39.004 + delta_h -467.714 #kJ/mol #08bla + -analytic -4.0017219E+3 -5.8056754E-1 2.4734497E+5 1.428423E+3 -1.3362172E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 10vie; Cp: 10vie; V°: 97coo/alb; + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 + delta_h 78.360 #kJ/mol #82wag/eva + -analytic -6.2606413E+3 -9.6072249E-1 3.4398961E+5 2.2709666E+3 -2.0768609E+7 + #References = LogK/DGf: 80har/wea; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 + delta_h -13.160 #kJ/mol #82wag/eva + -analytic -3.3021161E+3 -5.1053089E-1 1.8312273E+5 1.1978285E+3 -1.0831151E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7.000H+ + 3.000H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 + log_k 1.873 + delta_h -120.903 #kJ/mol #15bla/vie + -analytic -2.3976207E+3 -3.2091227E-1 1.4807364E+5 8.4865741E+2 -9.0151175E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Al+3 + 3.000Mg+2 + 2.000Na+ + 8.000H4SiO4 + log_k 37.026 + delta_h -378.727 #kJ/mol #95rob/hem + -analytic -5.095188E+3 -6.8518568E-1 3.2040873E+5 1.8087612E+3 -1.9006796E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Goethite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 0.362 + delta_h -60.660 #kJ/mol #03maj/gre + -analytic -4.9687107E+2 -8.1269723E-2 2.7746417E+4 1.789779E+2 -1.2860575E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 03maj/gre; S°: Internal calculation; Cp: 03maj/gre; V°: 95rob/hem; + +Gorceixite +BaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ba+2 + 2.000H2PO4- + 6.000H2O + log_k 13.706 + #References = LogK/DGf: 89sch/her; + #References = LogK/DGf: 89sch/her; V°: Default value; + +Goyazite +SrAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Sr+2 + 6.000H2O + log_k 16.848 + delta_h -334.188 #kJ/mol #Internal calculation + -analytic -3.0527103E+3 -4.7785773E-1 1.7704657E+5 1.0986155E+3 -8.9105125E+6 + #References = LogK/DGf: 89sch/her; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Greenalite +Fe3Si2O5(OH)4 + 6.000H+ = 3.000Fe+2 + 2.000H4SiO4 + 1.000H2O + log_k 21.774 + delta_h -172.552 #kJ/mol #83miy/kle + -analytic -1.7299665E+3 -2.4007877E-1 1.0801798E+5 6.1781495E+2 -6.0195713E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 78hel/del; + +Greenockite +CdS + 1.000H+ = 1.000Cd+2 + 1.000HS- + log_k -14.820 + delta_h 56.570 #kJ/mol #06deo/nav + -analytic -9.3406918E+2 -1.4889926E-1 4.7625641E+4 3.3842223E+2 -2.9776997E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06deo/nav; S°: 06bla/pia; Cp: 99yun/glu; V°: 95rob/hem; + +Greenrust(Cl) +Fe4(OH)8Cl + 8.000H+ = 1.000Cl- + 3.000Fe+2 + 1.000Fe+3 + 8.000H2O + log_k 32.324 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(CO3) +Fe6(OH)12CO3:2H2O + 13.000H+ = 1.000HCO3- + 4.000Fe+2 + 2.000Fe+3 + 14.000H2O + log_k 45.336 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(OH) +Fe3O2(OH)4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 6.000H2O + log_k 17.177 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(SO3) +Fe8(OH)16SO3:4H2O + 14.000H+ = 8.000Fe+2 + 1.000SO4-2 + 19.000H2O + log_k 89.176 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust2(SO4) +Fe6(OH)12SO4:2H2O + 12.000H+ = 4.000Fe+2 + 1.000SO4-2 + 2.000Fe+3 + 14.000H2O + log_k 37.501 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greigite +Fe3S4 + 2.000H+ + 0.750H2O = 3.000Fe+2 + 3.500HS- + 0.250S2O3-2 + log_k -21.889 + delta_h 35.262 #kJ/mol #08bla + -analytic -3.5543818E+3 -5.6187424E-1 1.9110521E+5 1.2878114E+3 -1.1339225E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 08bla; V°: 90rob/cam; + +Grossular +Ca3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 3.000H4SiO4 + log_k 49.372 + delta_h -442.383 #kJ/mol #95rob/hem + -analytic -2.9566754E+3 -4.3410622E-1 1.8868769E+5 1.057027E+3 -1.0038715E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Grunerite +Fe7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Fe+2 + 8.000H4SiO4 + log_k 48.038 + delta_h -391.247 #kJ/mol #95rob/hem + -analytic -5.050855E+3 -6.8320226E-1 3.187714E+5 1.7966553E+3 -1.8870364E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Guerinite +Ca5H2(AsO4)4:9H2O + 6.000H+ = 4.000H2AsO4- + 5.000Ca+2 + 9.000H2O + log_k 19.689 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: 00bla/bid; + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.605 + delta_h -1.054 #kJ/mol #CODATA87 + -analytic -1.620207E+3 -2.5723367E-1 8.9150211E+4 5.8738246E+2 -5.3473276E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: CODATA87; S°: CODATA87; Cp: 74nau/ryz; V°: 95rob/hem; + +Gyrolite +Ca2Si3O7.5(OH):2H2O + 4.000H+ + 1.500H2O = 2.000Ca+2 + 3.000H4SiO4 + log_k 22.338 + delta_h -115.848 #kJ/mol #10abla/bou + -analytic -1.6006301E+3 -2.0524823E-1 1.0339525E+5 5.6892558E+2 -6.2576818E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Halite +NaCl = 1.000Cl- + 1.000Na+ + log_k 1.594 + delta_h 3.700 #kJ/mol #78hel/del, 98cha + -analytic -7.522461E+2 -1.1904903E-1 4.1385514E+4 2.7417807E+2 -2.4808996E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del, 98cha; S°: 98cha; Cp: 78hel/del; V°: 78hel/del; + +Halloysite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 10.334 + delta_h -187.752 #kJ/mol #06bla/pia + -analytic -1.67629E+3 -2.3686038E-1 1.0512453E+5 5.9440364E+2 -5.8810176E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Halotrichite +FeAl2(SO4)4:22H2O = 2.000Al+3 + 1.000Fe+2 + 4.000SO4-2 + 22.000H2O + log_k -8.239 + delta_h -51.420 #kJ/mol #02hem/sea + -analytic -7.0608605E+3 -1.0302679E+0 3.8495138E+5 2.5498444E+3 -2.1402056E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Hbeidellite(Ca) +Ca0.17Al2.34Si3.66O10(OH)2:4.24H2O + 7.360H+ = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + 1.600H2O + log_k 3.936 + delta_h -176.294 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4027162E+3 -3.2987816E-1 1.5008099E+5 8.4975426E+2 -8.9808844E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hbeidellite(K) +K0.34Al2.34Si3.66O10(OH)2:1.627H2O + 7.360H+ + 1.013H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4 + log_k 4.321 + delta_h -173.017 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4171154E+3 -3.316485E-1 1.5082088E+5 8.5518702E+2 -9.0354191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hbeidellite(Mg) +Mg0.17Al2.34Si3.66O10(OH)2:4.098H2O + 7.360H+ = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + 1.458H2O + log_k 3.203 + delta_h -174.536 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4206016E+3 -3.321074E-1 1.5096664E+5 8.56003E+2 -9.0356122E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hbeidellite(Na) +Na0.34Al2.34Si3.66O10(OH)2:2.756H2O + 7.360H+ = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + 0.116H2O + log_k 4.407 + delta_h -177.111 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4235063E+3 -3.3158969E-1 1.5137177E+5 8.5710749E+2 -9.0478304E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hedenbergite +CaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Fe+2 + 2.000H4SiO4 + log_k 19.970 + delta_h -141.006 #kJ/mol #Internal calculation + -analytic -1.3059182E+3 -1.7957547E-1 8.3977294E+4 4.6555296E+2 -4.8191744E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Hellyerite +NiCO3:6H2O + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + 6.000H2O + log_k 2.819 + delta_h -8.036 #kJ/mol #Internal calculation + -analytic -8.5139433E+2 -1.3673168E-1 4.6900758E+4 3.1058787E+2 -2.7428402E+6 + #References = LogK/DGf: 02wal/pre; DHf/DHr: Internal calculation; S°: 02wal/pre; Cp: 13bla/gab; V°: 02wal/pre; + +Hematite +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k -0.044 + delta_h -129.260 #kJ/mol #90hem + -analytic -9.4281016E+2 -1.528255E-1 5.3792156E+4 3.3793499E+2 -2.5145091E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Hemicarboaluminate +Ca8Al4CO16:22H2O + 27.000H+ = 4.000Al+3 + 1.000HCO3- + 8.000Ca+2 + 35.000H2O + log_k 183.696 + delta_h -1204.546 #kJ/mol #Internal calculation + -analytic -4.8335447E+3 -7.4530291E-1 3.1368398E+5 1.7531972E+3 -1.3406998E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hemihydroxichloride(Ca) +Ca2(OH)2Cl2:H2O + 2.000H+ = 2.000Ca+2 + 2.000Cl- + 3.000H2O + log_k 26.533 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 + log_k 2.457 + delta_h -139.108 #kJ/mol #09bla + -analytic -3.7607701E+3 -5.0483789E-1 2.3083824E+5 1.3337643E+3 -1.4294418E+7 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 + log_k 2.797 + delta_h -126.775 #kJ/mol #09bla + -analytic -3.7890714E+3 -4.9720069E-1 2.3269508E+5 1.3423841E+3 -1.4400431E+7 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Hexahydrite +MgSO4:6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.634 + delta_h -4.625 #kJ/mol #Internal calculation + -analytic -1.6899917E+3 -2.5875891E-1 9.3104084E+4 6.1208974E+2 -5.4529058E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Hg(l) +Hg = 1.000Hg + log_k -6.502 + delta_h 12.503 #kJ/mol #By convention + -analytic 1.6301788E+2 2.9252674E-2 -1.3987847E+4 -5.8730554E+1 1.2443643E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hg2SO4 +Hg2SO4 = 1.000Hg2+2 + 1.000SO4-2 + log_k -6.192 + delta_h 0.620 #kJ/mol #89cox/wag + -analytic -1.565348E+3 -2.5198577E-1 8.5551995E+4 5.6783449E+2 -5.131496E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Hg3(OH)3PO4 +Hg3(OH)3PO4 + 5.000H+ = 3.000Hg+2 + 1.000H2PO4- + 3.000H2O + log_k -2.185 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +Hg3(PO4)2 +Hg3(PO4)2 + 4.000H+ = 3.000Hg+2 + 2.000H2PO4- + log_k -10.175 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgCO3.2HgO +HgCO3(HgO)2 + 5.000H+ = 1.000HCO3- + 3.000Hg+2 + 2.000H2O + log_k -0.868 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgHPO4 +HgHPO4 + 1.000H+ = 1.000Hg+2 + 1.000H2PO4- + log_k -5.887 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgO(cr) +HgO + 2.000H+ = 1.000Hg+2 + 1.000H2O + log_k 2.445 + delta_h -24.830 #kJ/mol #89cox/wag + -analytic -2.9025869E+2 -4.3816549E-2 1.6223576E+4 1.0510834E+2 -7.7606166E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hilgenstockite +Ca4O(PO4)2 + 6.000H+ = 4.000Ca+2 + 2.000H2PO4- + 1.000H2O + log_k 23.594 + #References = LogK/DGf: 84vie/tar,after 71bduf; + #References = LogK/DGf: 84vie/tar,after 71bduf; V°: Default value; + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.170H2O + log_k 36.951 + delta_h -216.802 #kJ/mol #56new + -analytic -9.0735648E+2 -1.2719296E-1 6.3081089E+4 3.2561964E+2 -3.117433E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 95dai/pos; + +Hinsdalite +PbAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k 6.691 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +Hmontmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.288H2O + 6.000H+ = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + 0.288H2O + log_k 4.334 + delta_h -120.986 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3094231E+3 -3.0580588E-1 1.4471075E+5 8.1639059E+2 -8.9368523E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2:2.513H2O + 6.000H+ + 1.487H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4 + log_k 3.654 + delta_h -108.272 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3026227E+3 -3.0364656E-1 1.4397869E+5 8.1412322E+2 -8.9420525E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2:5.129H2O + 6.000H+ = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + 1.129H2O + log_k 2.761 + delta_h -115.778 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3284436E+3 -3.0770632E-1 1.455187E+5 8.2285518E+2 -8.9983921E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.006H2O + 6.000H+ + 0.994H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4 + log_k 4.188 + delta_h -118.065 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3310741E+3 -3.0633588E-1 1.4597088E+5 8.2377926E+2 -9.0120819E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.265H2O + 6.000H+ = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + 0.265H2O + log_k 1.859 + delta_h -115.428 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3130675E+3 -3.0785671E-1 1.4446533E+5 8.1750003E+2 -8.9493788E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2:2.517H2O + 6.000H+ + 1.483H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4 + log_k 2.068 + delta_h -116.222 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.318488E+3 -3.0801566E-1 1.449068E+5 8.1931728E+2 -8.9761481E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2:5.093H2O + 6.000H+ = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + 1.093H2O + log_k 0.730 + delta_h -109.751 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3195967E+3 -3.0827895E-1 1.4457311E+5 8.1969438E+2 -8.9729708E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.003H2O + 6.000H+ + 0.997H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4 + log_k 2.190 + delta_h -119.524 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3320394E+3 -3.0915468E-1 1.4579619E+5 8.2392535E+2 -9.0091988E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(Ca) +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.24H2O + 7.360H+ = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + 1.600H2O + log_k -4.661 + delta_h -114.584 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4190674E+3 -3.2865025E-1 1.4773689E+5 8.5589721E+2 -8.9764584E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(K) +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.627H2O + 7.360H+ + 1.013H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4 + log_k -4.276 + delta_h -111.307 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4331472E+3 -3.3037598E-1 1.4845875E+5 8.6121518E+2 -9.0299317E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(Mg) +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.098H2O + 7.360H+ = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + 1.458H2O + log_k -5.394 + delta_h -112.827 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4356476E+3 -3.3069713E-1 1.4854883E+5 8.6167672E+2 -9.0268481E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(Na) +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:2.756H2O + 7.360H+ = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + 0.116H2O + log_k -4.190 + delta_h -115.401 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4395943E+3 -3.3032501E-1 1.4901281E+5 8.6315584E+2 -9.0425297E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hopeite(alpha) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 3.824 + delta_h -106.676 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3065362E+3 -3.3859157E-1 1.2821301E+5 8.3124159E+2 -6.7177085E+6 + #References = LogK/DGf: 73bnri,76smi/mar; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: 63wyc; + +Hopeite(beta) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 8.439 + delta_h -117.176 #kJ/mol #79vol + -analytic -2.3037611E+3 -3.3859157E-1 1.2876146E+5 8.3124159E+2 -6.7177085E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: 79vol; S°: Internal calculation; V°: 63wyc; + +Hsaponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.799H2O + 7.360H+ = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + 2.159H2O + log_k 26.450 + delta_h -241.776 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.5060268E+3 -3.3073338E-1 1.6052946E+5 8.8800109E+2 -9.3012824E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.799H2O + 7.360H+ = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + 2.159H2O + log_k 23.663 + delta_h -229.642 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4749203E+3 -3.277182E-1 1.5813824E+5 8.7679134E+2 -9.2154974E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2:4.061H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + 1.421H2O + log_k 23.914 + delta_h -222.075 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4649624E+3 -3.2566748E-1 1.5741356E+5 8.7354256E+2 -9.2020401E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:5.039H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + 2.399H2O + log_k 22.899 + delta_h -228.943 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4869452E+3 -3.2899569E-1 1.5875646E+5 8.8082551E+2 -9.252251E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:4.297H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + 1.657H2O + log_k 23.900 + delta_h -227.112 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4828296E+3 -3.2741511E-1 1.5859911E+5 8.7956328E+2 -9.2465149E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(K) +K0.34Mg3Al0.34Si3.66O10(OH)2:4.061H2O + 7.360H+ = 0.340Al+3 + 0.340K+ + 3.000Mg+2 + 3.660H4SiO4 + 1.421H2O + log_k 26.701 + delta_h -234.210 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4960689E+3 -3.2868265E-1 1.5980478E+5 8.8475231E+2 -9.2878251E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(Mg) +Mg3.17Al0.34Si3.66O10(OH)2:5.039H2O + 7.360H+ = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + 2.399H2O + log_k 25.687 + delta_h -241.078 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.5180517E+3 -3.3201086E-1 1.6114769E+5 8.9203526E+2 -9.338036E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(Na) +Na0.34Mg3Al0.34Si3.66O10(OH)2:4.297H2O + 7.360H+ = 0.340Al+3 + 3.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + 1.657H2O + log_k 26.687 + delta_h -239.247 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.5139361E+3 -3.3043028E-1 1.6099033E+5 8.9077303E+2 -9.3322999E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Huntite +CaMg3(CO3)4 + 4.000H+ = 4.000HCO3- + 1.000Ca+2 + 3.000Mg+2 + log_k 11.014 + delta_h -174.120 #kJ/mol #73hem/rob + -analytic -3.6441403E+3 -5.8648344E-1 2.0445197E+5 1.3223404E+3 -1.1357533E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Hvermiculite(Ca) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.12H2O + 9.440H+ = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + 3.560H2O + log_k 37.372 + delta_h -354.086 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.6984797E+3 -3.6909505E-1 1.7371045E+5 9.5805743E+2 -9.545486E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hvermiculite(K) +K0.86Mg3.00Si3.14Al0.86O10(OH)2:3.319H2O + 9.440H+ = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + 2.759H2O + log_k 36.577 + delta_h -326.110 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.6520265E+3 -3.6077621E-1 1.7024583E+5 9.4219214E+2 -9.4433014E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hvermiculite(Mg) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.55H2O + 9.440H+ = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + 3.990H2O + log_k 35.859 + delta_h -353.588 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.7266776E+3 -3.7215075E-1 1.7519919E+5 9.6756954E+2 -9.6285103E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hvermiculite(Na) +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.58H2O + 9.440H+ = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + 3.020H2O + log_k 37.036 + delta_h -341.580 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.7035941E+3 -3.6614932E-1 1.7373928E+5 9.5973431E+2 -9.5762214E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hydrocalumnite(Cr) +(CaCrO4)Al2O3(CaO)3:15H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000CrO4-2 + 21.000H2O + log_k 71.341 + delta_h -541.448 #kJ/mol #01per/pal + -analytic -4.020784E+3 -5.6965144E-1 2.3754631E+5 1.449328E+3 -1.0759208E+7 + #References = LogK/DGf: 01per/pal; DHf/DHr: 01per/pal; S°: Internal calculation; V°: Default value; + +Hydrocerussite +Pb3(CO3)2(OH)2 + 4.000H+ = 2.000HCO3- + 3.000Pb+2 + 2.000H2O + log_k 2.750 + delta_h -34.559 #kJ/mol #83san/bar + -analytic -2.1379559E+3 -3.2181267E-1 1.1810256E+5 7.7407054E+2 -6.6537723E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: 83san/bar; S°: Internal calculation; V°: 63wyc; + +Hydromagnesite +Mg5(OH)2(CO3)4:4H2O + 6.000H+ = 4.000HCO3- + 5.000Mg+2 + 6.000H2O + log_k 31.000 + delta_h -293.700 #kJ/mol #99kon/kon + -analytic -4.0797202E+3 -6.4286834E-1 2.3339952E+5 1.479039E+3 -1.2464629E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 78hel/del; V°: 78hel/del; + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.642 + delta_h -81.770 #kJ/mol #87gar/par + -analytic -1.5067232E+3 -2.4695162E-1 8.6377781E+4 5.4864355E+2 -4.9159099E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 95rob/hem; V°: 95rob/hem; + +Hydrotalcite +Mg4Al2O7:10H2O + 14.000H+ = 2.000Al+3 + 4.000Mg+2 + 17.000H2O + log_k 73.757 + delta_h -584.223 #kJ/mol #Internal calculation + -analytic -2.490177E+3 -3.632725E-1 1.5928839E+5 8.9467068E+2 -6.7395607E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydrotalcite(CO3) +Mg4Al2(OH)12(CO3):2H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Mg+2 + 14.000H2O + log_k 61.203 + delta_h -557.470 #kJ/mol #Internal calculation + -analytic -3.0209635E+3 -4.5809237E-1 1.8727771E+5 1.0863848E+3 -8.6736802E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydroxichloride(Ca) +CaOHCl + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 1.000H2O + log_k 13.195 + delta_h -82.086 #kJ/mol #Internal calculation + -analytic -9.2891866E+2 -1.5120323E-1 5.4580853E+4 3.3845178E+2 -2.9643626E+6 + #References = LogK/DGf: 97all/dol,06bod/las; DHf/DHr: Internal calculation; S°: 97all/dol,06bod/las; Cp: 97all/dol; V°: Default value; + +Hydroxichloride(Ca:13H2O) +Ca4Cl2(OH)6:13H2O + 6.000H+ = 4.000Ca+2 + 2.000Cl- + 19.000H2O + log_k 68.749 + delta_h -271.930 #kJ/mol #82wag/eva + -analytic -2.9147407E+3 -3.9689822E-1 1.672024E+5 1.0613318E+3 -7.5711313E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxichloride(Ca:H2O) +CaCl(OH):H2O + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 2.000H2O + log_k 11.353 + delta_h -63.609 #kJ/mol #Internal calculation + -analytic -9.453468E+2 -1.5269202E-1 5.4384447E+4 3.4484186E+2 -2.9752984E+6 + #References = LogK/DGf: 06bod/las; DHf/DHr: Internal calculation; S°: 06bod/las; Cp: 06bod/las; V°: Default value; + +Hydroxichloride(Mg:4H2O) +Mg2Cl(OH)3:4H2O + 3.000H+ = 1.000Cl- + 2.000Mg+2 + 7.000H2O + log_k 26.037 + delta_h -154.690 #kJ/mol #82wag/eva + -analytic -1.5369282E+3 -2.1415308E-1 8.9390619E+4 5.555252E+2 -4.2325222E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxyapatite(Natur) +Ca5(PO4)3(OH) + 7.000H+ = 5.000Ca+2 + 3.000H2PO4- + 1.000H2O + log_k 14.336 + delta_h -178.396 #kJ/mol #Internal calculation + -analytic -3.0901586E+3 -5.1247394E-1 1.732823E+5 1.1247363E+3 -9.5106697E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +I/S(ISCz-1) +(Ca0.092K0.439)(Si3.562Al0.438)(Al1.732Fe0.04Mg0.255)O10(OH)2 + 7.752H+ + 2.248H2O = 2.170Al+3 + 0.092Ca+2 + 0.029Fe+3 + 0.439K+ + 0.255Mg+2 + 3.562H4SiO4 + 0.011Fe+2 + log_k 10.949 + delta_h -217.166 #kJ/mol #19gai/bla + -analytic -2.494898E+3 -3.5122636E-1 1.5520818E+5 8.8562811E+2 -9.0168998E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 19gai/bla; S°: 19gai/bla; Cp: 19gai/bla; V°: 14bla/gai; + +Illite(Al) +K0.85Al2.85Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.850Al+3 + 0.850K+ + 3.150H4SiO4 + log_k 13.037 + delta_h -259.023 #kJ/mol #15bla/vie + -analytic -2.5573928E+3 -3.6178396E-1 1.6000104E+5 9.0702444E+2 -9.1314491E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeII) +K0.85Fe0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.250Fe+2 + 0.850K+ + 3.400H4SiO4 + log_k 9.472 + delta_h -208.568 #kJ/mol #15bla/vie + -analytic -2.4766309E+3 -3.437332E-1 1.5468507E+5 8.7765237E+2 -9.0602985E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeIII) +K0.85Fe0.25Al2.6Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.600Al+3 + 0.250Fe+3 + 0.850K+ + 3.150H4SiO4 + log_k 12.382 + delta_h -254.933 #kJ/mol #15bla/vie + -analytic -2.5612909E+3 -3.617655E-1 1.5998574E+5 9.0836875E+2 -9.1347162E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(IMt2) +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.376Mg0.241)O10(OH)2 + 8.452H+ + 1.548H2O = 2.040Al+3 + 0.292Fe+3 + 0.762K+ + 0.241Mg+2 + 0.044Na+ + 3.387H4SiO4 + 0.084Fe+2 + log_k 11.538 + delta_h -222.904 #kJ/mol #12gai/bla + -analytic -2.498976E+3 -3.5351343E-1 1.5505023E+5 8.8765243E+2 -8.939547E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Illite(Mg) +K0.85Mg0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.850K+ + 0.250Mg+2 + 3.400H4SiO4 + log_k 11.027 + delta_h -217.718 #kJ/mol #15bla/vie + -analytic -2.4845922E+3 -3.4448304E-1 1.5560095E+5 8.8044462E+2 -9.08168E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Ilmenite +FeTiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000Ti(OH)4 + log_k 1.816 + delta_h -87.445 #kJ/mol #Internal calculation + -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Imogolite +Al2SiO3(OH)4 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 3.000H2O + log_k 13.083 + delta_h -203.551 #kJ/mol #82far/fra + -analytic -1.4344023E+3 -2.0160715E-1 8.8284887E+4 5.0966175E+2 -4.4126001E+6 + #References = LogK/DGf: 96su/har; DHf/DHr: 82far/fra; S°: Internal calculation; V°: 90rob/cam; + +Jacobsite +Mn(FeO2)2 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 15.742 + delta_h -236.318 #kJ/mol #73bar/kna + -analytic -1.3488025E+3 -2.1350724E-1 8.1033524E+4 4.8425566E+2 -3.719726E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Jadeite +NaAl(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Al+3 + 1.000Na+ + 2.000H4SiO4 + log_k 7.561 + delta_h -95.502 #kJ/mol #95rob/hem + -analytic -1.3237509E+3 -1.8118316E-1 8.2628986E+4 4.7016122E+2 -4.9060741E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Jaffeite +Ca6(Si2O7)(OH)6 + 12.000H+ = 6.000Ca+2 + 2.000H4SiO4 + 5.000H2O + log_k 114.074 + delta_h -632.100 #kJ/mol #10abla/bou + -analytic -2.4008904E+3 -3.4132185E-1 1.6681355E+5 8.6659708E+2 -7.7429258E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Jarosite(Ag) +AgFe3(SO4)2(OH)6 + 6.000H+ = 1.000Ag+ + 3.000Fe+3 + 2.000SO4-2 + 6.000H2O + log_k -11.577 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Cr) +KFe3(CrO4)2(OH)6 + 6.000H+ = 2.000CrO4-2 + 3.000Fe+3 + 1.000K+ + 6.000H2O + log_k -17.945 + delta_h -109.620 #kJ/mol #96bbar/pal + -analytic -4.4406545E+3 -6.8309073E-1 2.4349472E+5 1.6013376E+3 -1.3575565E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96bbar/pal; S°: 96bbar/pal; V°: Default value; + +Jarosite(H) +(H3O)Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 2.000SO4-2 + 7.000H2O + log_k -5.139 + delta_h -196.290 #kJ/mol #04maj/ste + -analytic -4.2610817E+3 -6.8268613E-1 2.3808458E+5 1.5398661E+3 -1.3276429E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04maj/ste; S°: 04maj/ste; Cp: 04maj/ste; V°: 90rob/cam; + +Jarosite(K) +KFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -10.994 + delta_h -103.200 #kJ/mol #03dro/nav + -analytic -4.1989081E+3 -6.8049573E-1 2.3005389E+5 1.5222608E+3 -1.3114957E+7 + #References = LogK/DGf: 96abar/pal; DHf/DHr: 03dro/nav; S°: Internal calculation; Cp: 03dro/nav; V°: 76men/sab; + +Jarosite(Na) +NaFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 6.738 + delta_h -247.900 #kJ/mol #93sto + -analytic -4.2650991E+3 -6.8697004E-1 2.4071922E+5 1.5431623E+3 -1.3260549E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sto; S°: 93sto; Cp: 93sto; V°: 08bas/pet; + +Jarosite(NH4) +NH4Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 1.000NH3 + 2.000SO4-2 + 6.000H2O + log_k -19.022 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Pb) +Pb0.5Fe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 0.500Pb+2 + 2.000SO4-2 + 6.000H2O + log_k -11.448 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jennite +Ca9Si6H22O32 + 18.000H+ = 9.000Ca+2 + 6.000H4SiO4 + 8.000H2O + log_k 147.338 + delta_h -737.766 #kJ/mol #10abla/bou + -analytic -4.8419783E+3 -6.4881272E-1 3.1938387E+5 1.7385166E+3 -1.6916851E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92tay; + +K(element) +K + 0.250O2 + 1.000H+ = 1.000K+ + 0.500H2O + log_k 70.991 + delta_h -392.022 #kJ/mol #By convention + -analytic -1.03379E+2 -1.4987856E-2 2.6916111E+4 3.7746555E+1 -4.302278E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +K2CO3 +K2CO3 + 1.000H+ = 1.000HCO3- + 2.000K+ + log_k 15.735 + delta_h -46.500 #kJ/mol #74nau/ryz + -analytic -7.255422E+2 -1.1522261E-1 4.2944247E+4 2.6626971E+2 -2.4243081E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +K2O +K2O + 2.000H+ = 2.000K+ + 1.000H2O + log_k 84.106 + delta_h -426.940 #kJ/mol #98cha + -analytic -1.5056958E+2 -2.16898E-2 3.1266668E+4 5.7417117E+1 -5.1573238E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +K2SO4.FeSO4:6H2O +K2Fe(SO4)2:6H2O = 1.000Fe+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.604 + delta_h 152.806 #kJ/mol #Internal calculation + -analytic -3.4430373E+3 -5.1582216E-1 1.817216E+5 1.2548949E+3 -1.0882961E+7 + #References = LogK/DGf: 04chr; DHf/DHr: Internal calculation; S°: 78hel/del; V°: Default value; + +Kainite +KMgClSO4:3H2O = 1.000Cl- + 1.000K+ + 1.000Mg+2 + 1.000SO4-2 + 3.000H2O + log_k -0.187 + delta_h -12.950 #kJ/mol #82wag/eva + -analytic -2.5347833E+3 -3.8461077E-1 1.3926246E+5 9.183606E+2 -8.0220997E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 95rob/hem; + +Kalicinite +KHCO3 = 1.000HCO3- + 1.000K+ + log_k 0.267 + delta_h 20.250 #kJ/mol #74nau/ryz + -analytic -6.4282153E+2 -1.0327296E-1 3.462817E+4 2.351581E+2 -2.1465517E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 90rob/cam; + +Kalsilite(alpha) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 11.208 + delta_h -118.038 #kJ/mol #78hel/del + -analytic -9.1768479E+2 -1.3338074E-1 5.8042569E+4 3.2728043E+2 -3.1868141E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Kalsilite(beta) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 10.639 + #delta_h 0.000 #kJ/mol + -analytic -8.9890404E+2 -1.3148378E-1 5.715201E+4 3.2070339E+2 -3.2449468E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Kaolinite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 6.483 + delta_h -165.052 #kJ/mol #01fia/nav + -analytic -1.6614047E+3 -2.40262E-1 1.0202166E+5 5.9067962E+2 -5.7121776E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fia/nav; S°: 91rob/hem; Cp: 91rob/hem; V°: 95rob/hem; + +KatoiteSi1 +Ca3Al2(SiO4)1(OH)8 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 1.000H4SiO4 + 8.000H2O + log_k 71.168 + delta_h -543.405 #kJ/mol #Internal calculation + -analytic -2.1445204E+3 -3.249761E-1 1.4263205E+5 7.7064419E+2 -6.4642286E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 10bbla/bou; + +KCl.MgCl2:6H2O +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.396 + #References = LogK/DGf: 93bal/chr; + #References = LogK/DGf: 93bal/chr; V°: 78hel/del; + +KH2PO4 +KH2PO4 = 1.000K+ + 1.000H2PO4- + log_k 0.278 + delta_h 15.960 #kJ/mol #74nau/ryz + -analytic -6.8356114E+2 -1.1018854E-1 3.6862322E+4 2.4991456E+2 -2.2527724E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Kieserite +MgSO4:H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.119 + delta_h -51.464 #kJ/mol #Internal calculation + -analytic -1.6964548E+3 -2.6749876E-1 9.5983219E+4 6.1318774E+2 -5.6120063E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Kornelite +Fe2(SO4)3:7H2O = 2.000Fe+3 + 3.000SO4-2 + 7.000H2O + log_k -7.869 + delta_h -134.630 #kJ/mol #02hem/sea + -analytic -5.2076569E+3 -7.9238988E-1 2.8984213E+5 1.8785041E+3 -1.6385922E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Krausite(Cr) +KFe(CrO4)2:2H2O = 2.000CrO4-2 + 1.000Fe+3 + 1.000K+ + 2.000H2O + log_k -19.388 + delta_h 27.540 #kJ/mol #98bar/pal + -analytic -3.1373224E+3 -5.184778E-1 1.7153076E+5 1.1385318E+3 -1.0669098E+7 + #References = LogK/DGf: 98bar/pal; DHf/DHr: 98bar/pal; S°: Internal calculation; Cp: 98bar/pal; V°: Default value; + +Kyanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 15.936 + delta_h -240.322 #kJ/mol #Internal calculation + -analytic -1.3447799E+3 -2.0581745E-1 8.5324148E+4 4.7877192E+2 -4.3369481E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +La2O3glass +La2O3 + 6.000H+ = 2.000La+3 + 3.000H2O + log_k 78.618 + #References = LogK/DGf: 92plo/wic; + #References = LogK/DGf: 92plo/wic; V°: Default value; + +Lammuchangite +TlAl(SO4)2:12H2O = 1.000Al+3 + 2.000SO4-2 + 1.000Tl+ + 12.000H2O + log_k -16.486 + delta_h 37.510 #kJ/mol #09xio + -analytic -3.1907615E+3 -5.0111308E-1 1.7407477E+5 1.1553265E+3 -1.057366E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +Lanarkite +Pb2SO5 + 2.000H+ = 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k 2.631 + delta_h -39.234 #kJ/mol #Internal calculation + -analytic -1.9815301E+3 -3.0530151E-1 1.1138299E+5 7.1720646E+2 -6.4958171E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: 74nau/ryz; + +Langite +Cu4SO4(OH)6:H2O + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 7.000H2O + log_k 17.496 + delta_h -163.966 #kJ/mol #Internal calculation + -analytic -2.6805273E+3 -4.1268217E-1 1.5291727E+5 9.7032402E+2 -8.2516388E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Lansfordite +MgCO3:5H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 5.000H2O + log_k 5.293 + delta_h -11.810 #kJ/mol #99kon/kon + -analytic -1.0339782E+3 -1.3957008E-1 5.5526821E+4 3.7431693E+2 -2.8069366E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; V°: 63wyc; + +Larnite(alpha) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.044 + delta_h -238.161 #kJ/mol #95rob/hem + -analytic -8.9908942E+2 -1.301379E-1 6.3335055E+4 3.2296168E+2 -3.0793446E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,60kel; Cp: 78hel/del,60kel; V°: 78hel/del,60kel; + +Larnite(beta) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.322 + #delta_h 0.000 #kJ/mol + -analytic -9.0365527E+2 -1.3027777E-1 6.4015139E+4 3.243254E+2 -3.1477489E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Larnite(gamma) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 41.444 + #delta_h 0.000 #kJ/mol + -analytic -8.7896206E+2 -1.2907359E-1 6.3430487E+4 3.1585123E+2 -3.1477489E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Laumontite +Ca(Al2Si4)O12:4H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 11.695 + delta_h -204.244 #kJ/mol #96kis/nav + -analytic -2.6447429E+3 -3.6684244E-1 1.6419074E+5 9.3900001E+2 -9.6343473E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Laurelite +PbF2 = 2.000F- + 1.000Pb+2 + log_k -7.522 + delta_h 6.530 #kJ/mol #98cha + -analytic -1.6567757E+3 -2.6526991E-1 9.0348124E+4 6.0072066E+2 -5.4339707E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Laurionite +PbClOH + 1.000H+ = 1.000Cl- + 1.000Pb+2 + 1.000H2O + log_k 0.621 + delta_h 6.285 #kJ/mol #Internal calculation + -analytic -9.4122516E+2 -1.4578714E-1 5.1245015E+4 3.4241021E+2 -3.0077762E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Laurite +RuS2 + 0.750H2O = 1.000Ru+2 + 1.500HS- + 0.250S2O3-2 + log_k -70.817 + delta_h 373.889 #kJ/mol #Internal calculation + -analytic -1.5922392E+3 -2.5764375E-1 6.7489717E+4 5.7815639E+2 -5.2209877E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.886 + delta_h -24.030 #kJ/mol #74nau/ryz + -analytic -1.8009396E+3 -2.6450971E-1 9.9216758E+4 6.5010323E+2 -5.5554353E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 95rob/hem; + +Leonite +K2Mg(SO4)2:4H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 4.000H2O + log_k -3.976 + delta_h 15.290 #kJ/mol #74nau/ryz + -analytic -3.3213159E+3 -4.9919289E-1 1.8191661E+5 1.2025484E+3 -1.0632072E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Lepidocrocite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 1.849 + delta_h -71.260 #kJ/mol #03maj/gre + -analytic -4.7832566E+2 -7.6621598E-2 2.7558432E+4 1.7164011E+2 -1.2555405E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Libenthenite +Cu2PO4OH + 3.000H+ = 2.000Cu+2 + 1.000H2PO4- + 1.000H2O + log_k 6.872 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Lime +CaO + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 32.701 + delta_h -193.910 #kJ/mol #89cox/wag + -analytic -2.8484757E+2 -4.5719864E-2 2.4808995E+4 1.0380296E+2 -7.8972712E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Linnaeite +Co3S4 + 2.000H+ + 0.750H2O = 3.000Co+2 + 3.500HS- + 0.250S2O3-2 + log_k -49.969 + delta_h 195.951 #kJ/mol #95rob/hem + -analytic -3.5226763E+3 -5.6829546E-1 1.8101478E+5 1.2781825E+3 -1.1357129E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Litharge +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.632 + delta_h -65.501 #kJ/mol #98cha + -analytic -3.7745355E+2 -6.0261596E-2 2.3503756E+4 1.3816402E+2 -1.1251442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Lizardite +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.093 + delta_h -242.552 #kJ/mol #04eva + -analytic -1.8045338E+3 -2.475614E-1 1.1546724E+5 6.4405193E+2 -6.1786442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 95rob/hem; + +Loellingite +FeAs2 + 2.000H+ + 2.000H2O = 2.000AsH3 + 1.000Fe+2 + 1.000O2 + log_k -119.078 + delta_h 691.640 #kJ/mol #Internal calculation + -analytic 1.8913297E+2 2.9442437E-2 -5.0784902E+4 -6.5254355E+1 1.3166945E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Mackinawite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.540 + delta_h -10.805 #kJ/mol #Internal calculation + -analytic -9.7649376E+2 -1.5351306E-1 5.3325155E+4 3.5339847E+2 -3.0749343E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 63wyc; + +Maghemite(disordered) +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k 2.840 + delta_h -147.390 #kJ/mol #03maj/gre + -analytic -9.4710744E+2 -1.5337346E-1 5.4980194E+4 3.3936381E+2 -2.5301239E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Magnesiochromite +MgCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Mg+2 + 4.000H2O + log_k 22.180 + delta_h -307.720 #kJ/mol #95rob/hem + -analytic -1.3851604E+3 -2.1817938E-1 8.6553199E+4 4.9517316E+2 -3.8387458E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Magnesioferrite +MgFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mg+2 + 4.000H2O + log_k 19.257 + delta_h -270.279 #kJ/mol #73bar/kna + -analytic -1.3893653E+3 -2.1583905E-1 8.541145E+4 4.9718785E+2 -3.8896199E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Magnesite(Natur) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 1.415 + delta_h -38.990 #kJ/mol #99kon/kon + -analytic -9.327102E+2 -1.4911589E-1 5.208943E+4 3.380952E+2 -2.9085567E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 95rob/hem; V°: 78hel/del; + +Magnesite(Synth) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 2.227 + delta_h -43.630 #kJ/mol #95rob/hem + -analytic -9.3271072E+2 -1.4911589E-1 5.2331793E+4 3.380952E+2 -2.9085567E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Magnetite +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 10.362 + delta_h -215.594 #kJ/mol #90hem + -analytic -1.3520774E+3 -2.1498134E-1 8.0017747E+4 4.8502632E+2 -3.7344997E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Magnetite(am) +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 14.594 + delta_h -239.752 #kJ/mol #Internal calculation + -analytic -1.3520774E+3 -2.1498134E-1 8.127961E+4 4.8502632E+2 -3.7344997E+6 + #References = LogK/DGf: 98bre/lin; DHf/DHr: Internal calculation; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Malachite +Cu2(OH)2(CO3) + 3.000H+ = 1.000HCO3- + 2.000Cu+2 + 2.000H2O + log_k 5.172 + delta_h -65.926 #kJ/mol #Internal calculation + -analytic -1.2854962E+3 -2.0294982E-1 7.1071353E+4 4.6679919E+2 -3.7567222E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +Manganosite +MnO + 2.000H+ = 1.000Mn+2 + 1.000H2O + log_k 18.357 + delta_h -121.934 #kJ/mol #Internal calculation + -analytic -3.2766336E+2 -5.056928E-2 2.3347901E+4 1.1844095E+2 -9.1431959E+5 + #References = LogK/DGf: 78hel/del,82wag/eva; DHf/DHr: Internal calculation; S°: 78hel/del,82wag/eva; Cp: 78hel/del,82wag/eva; V°: 78hel/del,82wag/eva; + +Mansfieldite +AlAsO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2AsO4- + 2.000H2O + log_k -2.738 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Marcassite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -22.862 + delta_h 103.451 #kJ/mol #76gro/wes + -analytic -1.5907157E+3 -2.5758554E-1 8.1459617E+4 5.7789197E+2 -5.2020274E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76gro/wes; S°: 76gro/wes; Cp: 95rob/hem; V°: 95rob/hem; + +Margarite +CaAl2(Al2Si2)O10(OH)2 + 14.000H+ = 4.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + 4.000H2O + log_k 37.000 + delta_h -513.642 #kJ/mol #95rob/hem + -analytic -2.9900115E+3 -4.5742401E-1 1.8786785E+5 1.0668773E+3 -9.4793863E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Massicot +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.744 + delta_h -66.848 #kJ/mol #98cha + -analytic -3.6351679E+2 -5.7235197E-2 2.2991772E+4 1.327999E+2 -1.1017698E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Melanothallite +CuCl2 = 1.000Cu+2 + 2.000Cl- + log_k 3.730 + delta_h -48.709 #kJ/mol #Internal calculation + -analytic -1.5642954E+3 -2.5355582E-1 8.7639599E+4 5.6848225E+2 -5.0663809E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.312 + delta_h 12.450 #kJ/mol #95par/kho + -analytic -1.8027011E+3 -2.5441513E-1 9.6927317E+4 6.5116352E+2 -5.3437468E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; V°: 95rob/hem; + +Mercallite +KHSO4 = 1.000K+ + 1.000SO4-2 + 1.000H+ + log_k -1.400 + delta_h -0.590 #kJ/mol #74nau/ryz + -analytic -1.38445E+3 -2.2459036E-1 7.7601709E+4 5.0277305E+2 -4.8309052E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Merlinoite(K) +K1.04Al1.04Si1.96O6:1.69H2O + 4.160H+ + 0.150H2O = 1.040Al+3 + 1.040K+ + 1.960H4SiO4 + log_k 9.484 + delta_h -101.054 #kJ/mol #09bla + -analytic -1.2577118E+3 -1.6847568E-1 7.978458E+4 4.4582039E+2 -4.74026E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merlinoite(Na) +Na1.04Al1.04Si1.96O6:2.27H2O + 4.160H+ = 1.040Al+3 + 1.040Na+ + 1.960H4SiO4 + 0.430H2O + log_k 10.301 + delta_h -110.734 #kJ/mol #09bla + -analytic -1.3169697E+3 -1.7554408E-1 8.3524532E+4 4.6666888E+2 -4.9135999E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merwinite +Ca3Mg(SiO4)2 + 8.000H+ = 3.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 69.285 + delta_h -449.547 #kJ/mol #Internal calculation + -analytic -1.8969057E+3 -2.7166913E-1 1.3072527E+5 6.7957207E+2 -6.4734374E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Metacinnabar +HgS + 0.375H2O = 0.500Hg2+2 + 0.750HS- + 0.125S2O3-2 + log_k -26.850 + delta_h 146.269 #kJ/mol #Internal calculation + -analytic -7.4104658E+2 -1.1971387E-1 3.278079E+4 2.6955896E+2 -2.405793E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Mg(element) +Mg + 0.500O2 + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 122.773 + delta_h -746.763 #kJ/mol #89cox/wag + -analytic -4.3311436E+2 -6.6018737E-2 6.2651382E+4 1.5416155E+2 -1.4245392E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Mg3(PO4)2:22H2O +Mg3(PO4)2:22H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 22.000H2O + log_k 16.022 + #References = LogK/DGf: 63tay/fra; + #References = LogK/DGf: 63tay/fra; V°: 63wyc; + +MgCl2.FeCl2:8H2O +MgFeCl4:8H2O = 4.000Cl- + 1.000Fe+2 + 1.000Mg+2 + 8.000H2O + log_k 8.598 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +MgHPO4 +MgHPO4 + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + log_k -5.815 + #References = LogK/DGf: 70web/rac; + #References = LogK/DGf: 70web/rac; V°: Default value; + +MgSO4 +MgSO4 = 1.000Mg+2 + 1.000SO4-2 + log_k 9.104 + delta_h -114.550 #kJ/mol #98cha + -analytic -1.6958699E+3 -2.6892242E-1 9.9244946E+4 6.1254845E+2 -5.6382331E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Microcline +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.015 + delta_h -49.203 #kJ/mol #95rob/hem + -analytic -1.6018728E+3 -2.1339241E-1 9.9207574E+4 5.6723025E+2 -6.2943433E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Mimetite +Pb5(AsO4)3Cl + 6.000H+ = 3.000H2AsO4- + 1.000Cl- + 5.000Pb+2 + log_k -19.800 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Minium +Pb3O4 + 6.000H+ = 3.000Pb+2 + 0.500O2 + 3.000H2O + log_k 30.534 + delta_h -142.109 #kJ/mol #98cha + -analytic -8.015252E+2 -1.2285091E-1 5.0264712E+4 2.9359866E+2 -2.3461313E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Minnesotaite +Fe3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Fe+2 + 4.000H4SiO4 + log_k 14.940 + delta_h -139.134 #kJ/mol #83miy/kle + -analytic -2.3397027E+3 -3.1209647E-1 1.4691034E+5 8.3066215E+2 -8.9306193E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 83miy/kle; + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.220 + delta_h 79.471 #kJ/mol #Internal calculation + -analytic -1.5883646E+3 -2.3177636E-1 8.4305192E+4 5.7822353E+2 -5.0925784E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 74nau/ryz; V°: 63wyc; + +Mn3(PO4)2 +Mn3(PO4)2 + 4.000H+ = 3.000Mn+2 + 2.000H2PO4- + log_k 0.817 + #References = LogK/DGf: 76plu/jon; + #References = LogK/DGf: 76plu/jon; V°: Default value; + +MnHPO4 +MnHPO4 + 1.000H+ = 1.000Mn+2 + 1.000H2PO4- + log_k -4.119 + #References = LogK/DGf: 69wag/eva; + #References = LogK/DGf: 69wag/eva; V°: Default value; + +Monetite +CaHPO4 + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + log_k 0.300 + delta_h -24.098 #kJ/mol #Internal calculation + -analytic -8.7069488E+2 -1.4527553E-1 4.7592522E+4 3.1728589E+2 -2.7041882E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64a,bega/wak; V°: 84nri; + +Monocarboaluminate +Ca4Al2CO9:10.68H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Ca+2 + 16.680H2O + log_k 80.567 + delta_h -530.628 #kJ/mol #61ber/new + -analytic -2.7332194E+3 -4.22965E-1 1.7042075E+5 9.9220207E+2 -7.7194996E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 61ber/new; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Monohydrocalcite +CaCO3:H2O + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + 1.000H2O + log_k 2.728 + delta_h -20.470 #kJ/mol #73hul/tur + -analytic -9.0250204E+2 -1.374825E-1 4.9363013E+4 3.2772564E+2 -2.6916597E+6 + #References = LogK/DGf: 73hul/tur; DHf/DHr: 73hul/tur; S°: Internal calculation; V°: 95rob/hem; + +Monosulfate(Fe) +Ca4Fe2SO10:12H2O + 12.000H+ = 4.000Ca+2 + 2.000Fe+3 + 1.000SO4-2 + 18.000H2O + log_k 66.068 + delta_h -477.608 #kJ/mol #Internal calculation + -analytic -3.4469231E+3 -5.3737284E-1 2.0816052E+5 1.2491877E+3 -1.031149E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Monosulfoaluminate +Ca4Al2SO10:12H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000SO4-2 + 18.000H2O + log_k 73.088 + delta_h -539.403 #kJ/mol #10bbla/bou + -analytic -3.5426334E+3 -5.7054376E-1 2.1351144E+5 1.2875254E+3 -1.0328468E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 79ede/sat; V°: 97tay; + +Monteponite +CdO + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 15.105 + delta_h -103.400 #kJ/mol #89cox/wag + -analytic -3.1106128E+2 -4.7317585E-2 2.1589627E+4 1.1222264E+2 -8.7346579E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Monticellite +CaMgSiO4 + 4.000H+ = 1.000Ca+2 + 1.000Mg+2 + 1.000H4SiO4 + log_k 30.091 + delta_h -206.036 #kJ/mol #Internal calculation + -analytic -9.9945187E+2 -1.4199681E-1 6.7213519E+4 3.5752371E+2 -3.3979475E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + log_k 6.903 + delta_h -154.564 #kJ/mol #15bla/vie + -analytic -2.3616529E+3 -3.1379357E-1 1.4899818E+5 8.3431323E+2 -9.0744862E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4 + log_k 4.449 + delta_h -119.628 #kJ/mol #15bla/vie + -analytic -2.3324885E+3 -3.0832834E-1 1.4605682E+5 8.2462838E+2 -9.022722E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + log_k 5.996 + delta_h -156.964 #kJ/mol #15bla/vie + -analytic -2.3909331E+3 -3.1726069E-1 1.5070041E+5 8.4429278E+2 -9.163021E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4 + log_k 5.472 + delta_h -135.658 #kJ/mol #15bla/vie + -analytic -2.3671642E+3 -3.1193536E-1 1.486659E+5 8.3634354E+2 -9.1085654E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + log_k 4.222 + delta_h -146.668 #kJ/mol #15bla/vie + -analytic -2.3648299E+3 -3.1580182E-1 1.4861699E+5 8.3532612E+2 -9.0862785E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4 + log_k 2.830 + delta_h -126.865 #kJ/mol #15bla/vie + -analytic -2.3483045E+3 -3.1270489E-1 1.4694997E+5 8.2983827E+2 -9.056946E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + log_k 3.708 + delta_h -148.028 #kJ/mol #15bla/vie + -analytic -2.3814282E+3 -3.1776702E-1 1.4958186E+5 8.4098328E+2 -9.1364559E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4 + log_k 3.411 + delta_h -135.953 #kJ/mol #15bla/vie + -analytic -2.3679565E+3 -3.1474933E-1 1.4842879E+5 8.3647775E+2 -9.1055977E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Moorhouseite +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.192 + delta_h 1.570 #kJ/mol #74nau/ryz + -analytic -1.7907128E+3 -2.5657242E-1 9.6944118E+4 6.4674796E+2 -5.3753538E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +MordeniteB(Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 + log_k -2.898 + delta_h -56.278 #kJ/mol #09bla + -analytic -2.3577543E+3 -2.9682032E-1 1.4847577E+5 8.2993876E+2 -9.6241393E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 95rob/hem; + +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 + log_k -4.160 + delta_h -29.442 #kJ/mol #92joh/tas + -analytic -2.3112502E+3 -2.9430315E-1 1.4403365E+5 8.1541676E+2 -9.418252E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92joh/tas; S°: 92joh/tas; Cp: 92joh/tas; V°: 92joh/tas; + +MSH06 +Mg0.82SiO2.385(OH)0.87 + 1.640H+ + 0.745H2O = 0.820Mg+2 + 1.000H4SiO4 + log_k 9.119 + delta_h -68.719 #kJ/mol #Internal calculation + -analytic -6.5663083E+2 -8.4167939E-2 4.2529241E+4 2.3260872E+2 -2.4333819E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +MSH12 +Mg1.07SiO2.075(OH)1.99 + 2.140H+ = 1.070Mg+2 + 1.000H4SiO4 + 0.065H2O + log_k 12.730 + delta_h -81.218 #kJ/mol #Internal calculation + -analytic -7.6313186E+2 -9.8017026E-2 4.8779471E+4 2.7151823E+2 -2.7001912E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +Mullite +Al6Si2O13 + 18.000H+ = 6.000Al+3 + 2.000H4SiO4 + 5.000H2O + log_k 50.510 + delta_h -758.072 #kJ/mol #95rob/hem + -analytic -3.6870561E+3 -5.7421808E-1 2.3549563E+5 1.3126483E+3 -1.1480522E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Muscovite(disordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 14.016 + delta_h -269.123 #kJ/mol #95has/cyg + -analytic -2.5862792E+3 -3.7607072E-1 1.5986956E+5 9.2024545E+2 -8.9668534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95has/cyg; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Muscovite(ordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 11.353 + delta_h -253.923 #kJ/mol #06bla/pia + -analytic -2.5862792E+3 -3.7607072E-1 1.5907562E+5 9.2024545E+2 -8.9668534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Na(element) +Na + 0.250O2 + 1.000H+ = 1.000Na+ + 0.500H2O + log_k 67.390 + delta_h -380.222 #kJ/mol #By convention + -analytic -1.7220031E+2 -2.3093547E-2 2.9895625E+4 6.1852278E+1 -6.0843298E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Na2CO3 +Na2CO3 + 1.000H+ = 1.000HCO3- + 2.000Na+ + log_k 11.449 + delta_h -41.410 #kJ/mol #95rob/hem + -analytic -8.4894024E+2 -1.2888909E-1 4.9144859E+4 3.0909685E+2 -2.7428181E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 95rob/hem; + +Na2CO3:7H2O +Na2CO3:7H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 7.000H2O + log_k 9.874 + delta_h 27.981 #kJ/mol #Internal calculation + -analytic -1.0930495E+3 -1.3426028E-1 5.7027772E+4 3.9744299E+2 -2.8237438E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Na2HPO4 +Na2HPO4 + 1.000H+ = 2.000Na+ + 1.000H2PO4- + log_k 9.240 + delta_h -35.180 #kJ/mol #82wag/eva + -analytic -8.4128991E+2 -1.2884794E-1 4.834671E+4 3.0612661E+2 -2.7290563E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: 84nri; + +Na2O +Na2O + 2.000H+ = 2.000Na+ + 1.000H2O + log_k 67.458 + delta_h -351.710 #kJ/mol #95rob/hem + -analytic -2.7083762E+2 -3.4494312E-2 3.3535999E+4 9.9078094E+1 -8.0561224E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Na2SO4.FeSO4:4H2O +Na2Fe(SO4)2:4H2O = 1.000Fe+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -3.206 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Na3PO4 +Na3PO4 + 2.000H+ = 3.000Na+ + 1.000H2PO4- + log_k 23.521 + delta_h -106.220 #kJ/mol #74nau/ryz + -analytic -1.0219976E+3 -1.5431636E-1 6.2024517E+4 3.7196804E+2 -3.2813724E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +NaFeS2 +NaFeS2 + 0.875H+ + 0.500H2O = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + log_k -1.228 + delta_h -13.555 #kJ/mol #14las/pia + -analytic -1.8421177E+3 -2.9269387E-1 1.0159357E+5 6.688121E+2 -6.0022879E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: Default value; + +NaH2PO4 +NaH2PO4 = 1.000Na+ + 1.000H2PO4- + log_k 2.301 + delta_h -6.140 #kJ/mol #82wag/eva + -analytic -7.3924322E+2 -1.1613394E-1 4.0935497E+4 2.6908466E+2 -2.3967148E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +Nahcolite +NaHCO3 = 1.000HCO3- + 1.000Na+ + log_k -0.413 + delta_h 18.730 #kJ/mol #82van + -analytic -7.1133666E+2 -1.1020588E-1 3.828212E+4 2.5918687E+2 -2.3075259E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 74nau/ryz; V°: 95rob/hem; + +Nantokite +CuCl = 1.000Cl- + 1.000Cu+ + log_k -6.800 + delta_h 41.847 #kJ/mol #Internal calculation + -analytic -7.2286429E+2 -1.1683546E-1 3.6968085E+4 2.637667E+2 -2.290454E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Natrolite +Na2(Al2Si3)O10:2H2O + 8.000H+ = 2.000Al+3 + 2.000Na+ + 3.000H4SiO4 + log_k 19.326 + delta_h -215.463 #kJ/mol #83joh/flo + -analytic -2.303612E+3 -3.1993458E-1 1.4352482E+5 8.1980235E+2 -8.1431211E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Natron +Na2CO3:10H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 10.000H2O + log_k 9.507 + delta_h 50.170 #kJ/mol #Internal calculation + -analytic -9.7679183E+2 -1.3449576E-1 5.0830177E+4 3.5873581E+2 -2.8227861E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Nepheline +Na(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000Na+ + 1.000H4SiO4 + log_k 14.077 + delta_h -144.506 #kJ/mol #Internal calculation + -analytic -9.7409139E+2 -1.3955693E-1 6.2423687E+4 3.467383E+2 -3.3400695E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(alpha) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.234 + delta_h -37.120 #kJ/mol #73rob/hem + -analytic -3.106996E+3 -5.6863644E-1 1.5082727E+5 1.1555717E+3 -7.4221439E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73rob/hem; S°: 72rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(beta) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.238 + #delta_h 0.000 #kJ/mol + -analytic -9.6246266E+2 -1.5254091E-1 5.3323715E+4 3.504019E+2 -2.9080803E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Newberyite +MgHPO4:3H2O + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + 3.000H2O + log_k 1.413 + #References = LogK/DGf: 01wen/mus; + #References = LogK/DGf: 01wen/mus; V°: 84nri; + +Ni(alpha) +Ni + 0.500O2 + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 50.944 + delta_h -339.263 #kJ/mol #By convention + -analytic -4.174024E+2 -6.5506473E-2 4.0498606E+4 1.486164E+2 -1.395407E+6 + #References = LogK/DGf: Internal calculation; S°: 78hel/del; Cp: 98cha; V°: 78hel/del; + +Ni(OH)2 +Ni(OH)2 + 2.000H+ = 1.000Ni+2 + 2.000H2O + log_k 11.672 + delta_h -82.100 #kJ/mol #10pal/gam + -analytic -3.2916428E+2 -5.110766E-2 2.1713318E+4 1.189204E+2 -9.7903196E+5 + #References = LogK/DGf: 10pal/gam; DHf/DHr: 10pal/gam; S°: Internal calculation; Cp: 10pal/gam; V°: 04roi; + +Ni11As8 +Ni11As8 + 22.000H+ + 1.000H2O = 11.000Ni+2 + 8.000AsH3 + 0.500O2 + log_k -220.274 + delta_h 913.615 #kJ/mol #05gam/bug + -analytic -2.4033234E+3 -3.7939392E-1 6.5947045E+4 8.6274011E+2 -5.3172488E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni2SiO4 +Ni2SiO4 + 4.000H+ = 2.000Ni+2 + 1.000H4SiO4 + log_k 19.544 + delta_h -181.861 #kJ/mol #05gam/bug + -analytic -1.0540534E+3 -1.5033032E-1 6.8937158E+4 3.7498951E+2 -3.6166446E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni3(AsO3)2 +Ni3(AsO3)2 + 4.000H+ = 2.000H2AsO3- + 3.000Ni+2 + log_k 9.884 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +Ni3(AsO4)2:8H2O +Ni3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ni+2 + 8.000H2O + log_k 8.479 + delta_h -105.439 #kJ/mol #05gam/bug + -analytic -2.4131791E+3 -3.4422466E-1 1.3257814E+5 8.7084587E+2 -6.6876022E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +Ni3S2 +Ni3S2 + 0.500O2 + 4.000H+ = 3.000Ni+2 + 2.000HS- + 1.000H2O + log_k 25.556 + delta_h -273.663 #kJ/mol #05gam/bug + -analytic -2.3714699E+3 -3.7830592E-1 1.4299917E+5 8.5539557E+2 -7.6825603E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni5As2 +Ni5As2 + 1.000O2 + 10.000H+ = 5.000Ni+2 + 2.000AsH3 + 2.000H2O + log_k 49.272 + delta_h -476.089 #kJ/mol #05gam/bug + -analytic -1.5917824E+3 -2.5006838E-1 1.0794148E+5 5.6849757E+2 -4.7233651E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni9S8 +Ni9S8 + 0.94444O2 + 10.000H+ = 9.000Ni+2 + 7.55556HS- + 0.22222S2O3-2 + 1.22222H2O + log_k -1.647 + delta_h -381.495 #kJ/mol #05gam/bug + -analytic -8.4080802E+3 -1.3465873E+0 4.7613878E+5 3.0378034E+3 -2.7192974E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiAs +NiAs + 2.000H+ + 0.500H2O = 1.000Ni+2 + 1.000AsH3 + 0.250O2 + log_k -42.629 + delta_h 219.371 #kJ/mol #05gam/bug + -analytic -1.3859649E+2 -2.1691118E-2 -5.9999667E+3 5.0134625E+1 -1.3298174E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2 +NiCl2 = 2.000Cl- + 1.000Ni+2 + log_k 8.596 + delta_h -88.760 #kJ/mol #05gam/bug + -analytic -1.5673181E+3 -2.5504198E-1 9.0038499E+4 5.6886271E+2 -5.1246883E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2:2H2O +NiCl2:2H2O = 2.000Cl- + 1.000Ni+2 + 2.000H2O + log_k 4.857 + delta_h -51.950 #kJ/mol #05gam/bug + -analytic -1.5891861E+3 -2.5905294E-1 8.9486365E+4 5.7780587E+2 -5.20936E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiCl2:4H2O +NiCl2:4H2O = 2.000Cl- + 1.000Ni+2 + 4.000H2O + log_k 3.757 + delta_h -22.930 #kJ/mol #05gam/bug + -analytic -1.7188548E+3 -2.5920992E-1 9.3906938E+4 6.2378883E+2 -5.2087215E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCl2:6H2O +NiCl2:6H2O = 2.000Cl- + 1.000Ni+2 + 6.000H2O + log_k 2.981 + delta_h -3.940 #kJ/mol #05gam/bug + -analytic -1.769494E+3 -2.5936691E-1 9.5269537E+4 6.4210932E+2 -5.2080831E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCO3 +NiCO3 + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + log_k -0.736 + delta_h -36.110 #kJ/mol #05gam/bug + -analytic -9.0949728E+2 -1.4698499E-1 5.0789653E+4 3.2922115E+2 -2.8801945E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiF2 +NiF2 = 2.000F- + 1.000Ni+2 + log_k -0.251 + delta_h -72.900 #kJ/mol #05gam/bug + -analytic -1.6994596E+3 -2.7222932E-1 9.5943104E+4 6.1436514E+2 -5.4783063E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiFe2O4 +NiFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Ni+2 + 4.000H2O + log_k 10.780 + delta_h -230.320 #kJ/mol #95rob/hem + -analytic -1.3772254E+3 -2.176043E-1 8.2334916E+4 4.9303863E+2 -3.8455402E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 04roi; + +NiS2 +NiS2 + 0.750H2O = 1.000Ni+2 + 1.500HS- + 0.250S2O3-2 + log_k -25.241 + delta_h 95.351 #kJ/mol #05gam/bug + -analytic -1.6103276E+3 -2.6122591E-1 8.3081707E+4 5.8362549E+2 -5.3184534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiSO4 +NiSO4 = 1.000Ni+2 + 1.000SO4-2 + log_k 4.675 + delta_h -95.560 #kJ/mol #05gam/bug + -analytic -1.665992E+3 -2.6825807E-1 9.6194818E+4 6.0221013E+2 -5.5220764E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:6H2O +NiSO4:6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.316 + #delta_h 0.000 #kJ/mol #05gam/bug + -analytic -1.6823835E+3 -2.5774702E-1 9.2401248E+4 6.0942968E+2 -5.4219841E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:7H2O +NiSO4:7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.331 + delta_h 7.680 #kJ/mol #05gam/bug + -analytic -1.6839128E+3 -2.5605608E-1 9.2041413E+4 6.1018541E+2 -5.3911476E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Nontronite(Ca) +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + log_k -2.807 + delta_h -137.388 #kJ/mol #15bla/vie + -analytic -2.4741658E+3 -3.3718972E-1 1.5169235E+5 8.7526886E+2 -9.1278051E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(K) +K0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4 + log_k -3.976 + delta_h -118.855 #kJ/mol #15bla/vie + -analytic -2.4544931E+3 -3.3365307E-1 1.4991391E+5 8.6864952E+2 -9.0880119E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Mg) +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k -3.353 + delta_h -138.568 #kJ/mol #15bla/vie + -analytic -2.4893022E+3 -3.3895116E-1 1.525653E+5 8.804005E+2 -9.1731351E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Na) +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + log_k -3.478 + delta_h -127.473 #kJ/mol #15bla/vie + -analytic -2.4754229E+3 -3.3587611E-1 1.5144038E+5 8.7574857E+2 -9.1409123E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Nau2) +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 + 8.168H+ + 1.832H2O = 0.818Al+3 + 0.247Ca+2 + 1.688Fe+3 + 0.020K+ + 0.068Mg+2 + 3.458H4SiO4 + log_k 1.349 + delta_h -179.453 #kJ/mol #13gai/bla + -analytic -2.5155355E+3 -3.5487839E-1 1.5340261E+5 8.9268474E+2 -8.9527335E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Okenite +CaSi2O4(OH)2:H2O + 2.000H+ + 1.000H2O = 1.000Ca+2 + 2.000H4SiO4 + log_k 9.190 + delta_h -39.192 #kJ/mol #10abla/bou + -analytic -9.6754502E+2 -1.2011494E-1 6.1769903E+4 3.4310498E+2 -3.8776397E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92wol; + +Olivenite +Cu2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Cu+2 + 1.000H2O + log_k 2.391 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Orpiment +As2S3 + 6.000H2O = 2.000H2AsO3- + 3.000HS- + 5.000H+ + log_k -65.110 + delta_h 334.975 #kJ/mol #Internal calculation + -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Otavite +CdCO3 + 1.000H+ = 1.000HCO3- + 1.000Cd+2 + log_k -1.773 + delta_h -13.219 #kJ/mol #Internal calculation + -analytic -8.8925402E+2 -1.4348661E-1 4.8437632E+4 3.2294259E+2 -2.7823139E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 96arc; Cp: 96arc; V°: 95rob/hem; + +P(element) +P + 1.500H2O = 1.000PH3 + 0.750O2 + log_k -68.935 + delta_h 408.486 #kJ/mol #89cox/wag + -analytic 3.3404985E+2 5.1313372E-2 -4.2306256E+4 -1.1859734E+2 1.5176804E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 16.804 + delta_h -294.623 #kJ/mol #96rou/hov + -analytic -2.6452559E+3 -3.8247258E-1 1.64246E+5 9.4070011E+2 -9.1107641E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96rou/hov; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Pargasite +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Mg+2 + 1.000Na+ + 6.000H4SiO4 + log_k 104.557 + delta_h -940.614 #kJ/mol #Internal calculation + -analytic -5.7962939E+3 -8.2700886E-1 3.7555969E+5 2.0652064E+3 -1.9772394E+7 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pb(element) +Pb + 0.500O2 + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 47.242 + delta_h -278.843 #kJ/mol #By convention + -analytic -3.7331236E+2 -5.7965165E-2 3.5805889E+4 1.344975E+2 -1.3389494E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Pb(H2PO4)2 +Pb(H2PO4)2 = 2.000H2PO4- + 1.000Pb+2 + log_k -9.840 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +Pb(OH)2 +Pb(OH)2 + 2.000H+ = 1.000Pb+2 + 2.000H2O + log_k 13.514 + delta_h -56.140 #kJ/mol #52lat + -analytic -3.5536959E+2 -4.807084E-2 2.2120649E+4 1.2942742E+2 -9.9884185E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 52lat; S°: 52lat; V°: Default value; + +Pb2SiO4 +Pb2SiO4 + 4.000H+ = 2.000Pb+2 + 1.000H4SiO4 + log_k 15.895 + delta_h -79.140 #kJ/mol #98cha + -analytic -9.8551984E+2 -1.3794931E-1 6.181618E+4 3.5389453E+2 -3.5981442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Pb3(PO4)2 +Pb3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Pb+2 + log_k -5.480 + delta_h -2.292 #kJ/mol #Internal calculation + -analytic -2.0146212E+3 -3.2440847E-1 1.1078767E+5 7.3122905E+2 -6.6757837E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz, 68,69,71,76wag/eva, 71par/wag, 60kel; V°: 82wag/eva,60kel; + +Pb4O(PO4)2 +Pb4O(PO4)2 + 6.000H+ = 2.000H2PO4- + 4.000Pb+2 + 1.000H2O + log_k 4.488 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: Default value; + +PbHPO4 +PbHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Pb+2 + log_k -4.225 + delta_h 16.293 #kJ/mol #Internal calculation + -analytic -9.3895452E+2 -1.4495658E-1 5.0201609E+4 3.4060327E+2 -2.9538662E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Pd(element) +Pd + 0.500O2 + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 12.063 + delta_h -101.834 #kJ/mol #By convention + -analytic -4.2361301E+2 -6.6488438E-2 2.8339235E+4 1.5194195E+2 -1.379754E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd(OH)2(s) +Pd(OH)2 + 2.000H+ = 1.000Pd+2 + 2.000H2O + log_k -0.617 + delta_h -8.148 #kJ/mol #Internal calculation + -analytic -3.4050715E+2 -5.1805384E-2 1.7918515E+4 1.2345499E+2 -9.1063928E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd4S(s) +Pd4S + 1.500O2 + 7.000H+ = 4.000Pd+2 + 1.000HS- + 3.000H2O + log_k -8.837 + delta_h -74.876 #kJ/mol #Internal calculation + -analytic -2.2432047E+3 -3.5541282E-1 1.2538029E+5 8.086155E+2 -7.2056652E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdO(s) +PdO + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 0.109 + delta_h -22.551 #kJ/mol #Internal calculation + -analytic -3.3626615E+2 -5.2414852E-2 1.8536004E+4 1.2139695E+2 -9.3834536E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdS2 +PdS2 + 0.750H2O = 1.000Pd+2 + 1.500HS- + 0.250S2O3-2 + log_k -55.402 + delta_h 283.030 #kJ/mol #Internal calculation + -analytic -1.5914637E+3 -2.5792846E-1 7.1900011E+4 5.779375E+2 -5.1788755E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.275 + delta_h -14.187 #kJ/mol #Internal calculation + -analytic -1.8063993E+3 -2.6137294E-1 9.8854326E+4 6.520122E+2 -5.4996627E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: 63wyc; + +Periclase +MgO + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 21.585 + delta_h -151.230 #kJ/mol #89cox/wag + -analytic -3.613142E+2 -5.4384296E-2 2.6720862E+4 1.2972311E+2 -1.0222234E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Philipsbornite +PbAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Pb+2 + 6.000H2O + log_k 8.943 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Phillipsite(Ca) +Ca0.5AlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 0.500Ca+2 + 3.000H4SiO4 + log_k 2.319 + delta_h -76.540 #kJ/mol #Internal calculation + -analytic -1.6547191E+3 -2.1495941E-1 1.0353289E+5 5.8439479E+2 -6.4154021E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(K) +KAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.039 + delta_h -39.343 #kJ/mol #Internal calculation + -analytic -1.5999198E+3 -2.0580731E-1 9.9368527E+4 5.6547382E+2 -6.3284609E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(Na) +NaAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 1.449 + delta_h -57.740 #kJ/mol #Internal calculation + -analytic -1.664361E+3 -2.1153563E-1 1.0362077E+5 5.876435E+2 -6.4671724E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 41.098 + delta_h -353.123 #kJ/mol #92cir/nav + -analytic -2.7194067E+3 -3.8106546E-1 1.7318081E+5 9.69566E+2 -9.4102646E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Phlogopite(Na) +NaMg3AlSi3O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Mg+2 + 1.000Na+ + 3.000H4SiO4 + log_k 44.196 + delta_h -384.183 #kJ/mol #98hol/pow + -analytic -2.7791087E+3 -3.8785207E-1 1.7786448E+5 9.9009687E+2 -9.5602456E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Phosgenite +Pb2(CO3)Cl2 + 1.000H+ = 1.000HCO3- + 2.000Cl- + 2.000Pb+2 + log_k -9.573 + delta_h 49.187 #kJ/mol #Internal calculation + -analytic -2.4536433E+3 -3.8655162E-1 1.3191406E+5 8.9164594E+2 -7.9507146E+6 + #References = LogK/DGf: 78ric/nri; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Picromerite +K2Mg(SO4)2:6H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 6.000H2O + log_k -4.324 + delta_h 33.490 #kJ/mol #74nau/ryz + -analytic -3.3496813E+3 -4.9577994E-1 1.8218177E+5 1.2128178E+3 -1.0569863E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Pirssonite +Na2Ca(CO3)2:2H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 2.000H2O + log_k 11.746 + delta_h -19.823 #kJ/mol #Internal calculation + -analytic -1.803153E+3 -2.6502443E-1 9.8762262E+4 6.5611765E+2 -5.4095705E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Plattnerite +PbO2 + 2.000H+ = 1.000Pb+2 + 0.500O2 + 1.000H2O + log_k 6.561 + delta_h -16.236 #kJ/mol #98cha + -analytic -1.9048846E+2 -2.9141125E-2 1.0244404E+4 7.1138759E+1 -4.1340982E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Pb+2 + 6.000H2O + log_k 9.651 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: 63wyc; + +Plumbonacrite +Pb10O(OH)6(CO3)6 + 14.000H+ = 6.000HCO3- + 10.000Pb+2 + 7.000H2O + log_k 19.879 + #References = LogK/DGf: 84tay/lop; + #References = LogK/DGf: 84tay/lop; V°: 90rob/cam; + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 2.000K+ + 1.000Mg+2 + 4.000SO4-2 + 2.000H2O + log_k -13.738 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Portlandite +Ca(OH)2 + 2.000H+ = 1.000Ca+2 + 2.000H2O + log_k 22.812 + delta_h -130.108 #kJ/mol #Internal calculation + -analytic -2.8492926E+2 -4.4710612E-2 2.1380115E+4 1.0420455E+2 -7.5424917E+5 + #References = LogK/DGf: 10abla/bou; DHf/DHr: Internal calculation; S°: 98cha; Cp: 99aki/zot; V°: 95rob/hem; + +Prehnite +Ca2Al2Si3O10(OH)2 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + log_k 32.596 + delta_h -339.617 #kJ/mol #98cha/kru + -analytic -2.6255465E+3 -3.8041883E-1 1.6586587E+5 9.3642007E+2 -9.0549681E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha/kru; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Pseudomalachite +Cu5(PO4)2(OH)4 + 8.000H+ = 5.000Cu+2 + 2.000H2PO4- + 4.000H2O + log_k 22.037 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Pt(element) +Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O + log_k -2.157 + delta_h -24.919 #kJ/mol #By convention + -analytic -4.2540447E+2 -6.6879597E-2 2.4409294E+4 1.5234139E+2 -1.3903575E+6 + #References = S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PtS2 +PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2 + log_k -74.387 + delta_h 392.207 #kJ/mol #Internal calculation + -analytic -1.5937696E+3 -2.5854409E-1 6.6351027E+4 5.7885384E+2 -5.1923221E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pyrite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -23.591 + delta_h 107.901 #kJ/mol #05wal/pel + -analytic -1.5918872E+3 -2.5774873E-1 8.1293961E+4 5.7833155E+2 -5.2056586E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 95rob/hem; Cp: 05wal/pel; V°: 78hel/del; + +Pyromorphite +Pb5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Pb+2 + 1.000H2O + log_k -18.119 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Br) +Pb5(PO4)3Br + 6.000H+ = 1.000Br- + 3.000H2PO4- + 5.000Pb+2 + log_k -19.420 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Cl) +Pb5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Pb+2 + log_k -25.720 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 63wyc; + +Pyromorphite(F) +Pb5(PO4)3F + 6.000H+ = 1.000F- + 3.000H2PO4- + 5.000Pb+2 + log_k -12.920 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyrope(alpha) +Mg3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mg+2 + 3.000H4SiO4 + log_k 58.930 + delta_h -569.383 #kJ/mol #95rob/hem + -analytic -3.1632192E+3 -4.564587E-1 2.0653485E+5 1.1257864E+3 -1.0681752E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Pyrophyllite +Al2Si4O10(OH)2 + 6.000H+ + 4.000H2O = 2.000Al+3 + 4.000H4SiO4 + log_k -0.418 + delta_h -128.924 #kJ/mol #95rob/hem + -analytic -2.3595061E+3 -3.237303E-1 1.4585394E+5 8.3524091E+2 -8.9193526E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Pyroxene(CaAl) +CaAl(AlSi)O6 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 1.000H4SiO4 + 2.000H2O + log_k 36.234 + delta_h -370.792 #kJ/mol #Internal calculation + -analytic -1.5908243E+3 -2.4603865E-1 1.0453251E+5 5.681931E+2 -4.9909659E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pyrrhotite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 78hel/del; + +Quartz(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.734 + delta_h 23.499 #kJ/mol #82ric/bot + -analytic -3.5374911E+2 -4.1888083E-2 2.18041E+4 1.2419287E+2 -1.5942862E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82ric/bot; S°: 82ric/bot; Cp: 82ric/bot; V°: 95rob/hem; + +Quartz(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.502 + #delta_h 0.000 #kJ/mol + -analytic -3.4680063E+2 -4.1000884E-2 2.1497205E+4 1.2167536E+2 -1.5695706E+6 + #References = LogK/DGf: Internal calculation; Cp: 89cox/wag; V°: Default value; + +Realgar +AsS + 0.250O2 + 2.500H2O = 1.000H2AsO3- + 1.000HS- + 2.000H+ + log_k -7.800 + delta_h 24.594 #kJ/mol #Internal calculation + -analytic -1.0034543E+3 -1.6631516E-1 5.2749124E+4 3.654584E+2 -3.1986476E+6 + #References = LogK/DGf: 13bla/las; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Rh(element) +Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O + log_k 22.694 + delta_h -169.367 #kJ/mol #98sas/sho + -analytic -4.2198365E+2 -6.5807108E-2 3.1965536E+4 1.5071669E+2 -1.409249E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rh2O(s) +Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O + log_k 32.170 + delta_h -297.073 #kJ/mol #Internal calculation + -analytic -9.2880217E+2 -1.4590429E-1 6.5217476E+4 3.3096914E+2 -2.9537693E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: Default value; + +Rh2O3(s) +Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O + log_k 12.342 + delta_h -213.359 #kJ/mol #Internal calculation + -analytic -1.0500191E+3 -1.6722402E-1 6.5471364E+4 3.7474604E+2 -3.0808349E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rhodochrosite +MnCO3 + 1.000H+ = 1.000HCO3- + 1.000Mn+2 + log_k 0.230 + delta_h -22.001 #kJ/mol #Internal calculation + -analytic -8.9448089E+2 -1.4475403E-1 4.9047875E+4 3.2517342E+2 -2.7786359E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 3.000Fe+2 + 2.000Na+ + 8.000H4SiO4 + 2.000Fe+3 + log_k 9.199 + delta_h -197.377 #kJ/mol #98hol/pow + -analytic -5.0079102E+3 -6.7170777E-1 3.0608951E+5 1.7785742E+3 -1.8686839E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 95rob/hem; V°: 78hel/del; + +Rockbridgite(Zn) +ZnFe4(PO4)3(OH)5 + 11.000H+ = 4.000Fe+3 + 3.000H2PO4- + 1.000Zn+2 + 5.000H2O + log_k 1.837 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +Romarchite +SnO + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 2.229 + delta_h -13.896 #kJ/mol #89cox/wag + -analytic -3.110607E+2 -4.7538033E-2 1.782514E+4 1.1273586E+2 -1.0027505E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Romerite +Fe3(SO4)4:14H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 14.000H2O + log_k -11.628 + delta_h -96.980 #kJ/mol #02hem/sea + -analytic -7.0143861E+3 -1.0479409E+0 3.8581548E+5 2.5322294E+3 -2.1749259E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Rozenite +FeSO4:4H2O = 1.000Fe+2 + 1.000SO4-2 + 4.000H2O + log_k -1.696 + delta_h -14.960 #kJ/mol #02cho/sea + -analytic -1.7627909E+3 -2.59975E-1 9.6675812E+4 6.3675286E+2 -5.4446565E+6 + #References = LogK/DGf: 02cho/sea; DHf/DHr: 02cho/sea; S°: Internal calculation; V°: 90rob/cam; + +Ru(element) +Ru + 0.500O2 + 2.000H+ = 1.000Ru+2 + 1.000H2O + log_k 16.681 + delta_h -132.285 #kJ/mol #Internal calculation + -analytic -4.2170452E+2 -6.5535745E-2 3.0046781E+4 1.5073586E+2 -1.4079513E+6 + #References = DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +RuO2(s) +RuO2 + 3.000H+ = 1.000Ru+3 + 0.250O2 + 1.500H2O + log_k -13.121 + delta_h 10.393 #kJ/mol #Internal calculation + -analytic -4.3559843E+2 -7.045936E-2 2.0658276E+4 1.5613632E+2 -1.080241E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rutile +TiO2 + 2.000H2O = 1.000Ti(OH)4 + log_k -8.861 + delta_h 0.300 #kJ/mol #89cox/wag + -analytic -4.6738595E+2 -3.2546139E-2 2.3089926E+4 1.6138804E+2 -7.6089683E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +S(alpha) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.140 + delta_h 263.463 #kJ/mol #By convention + -analytic -5.3915576E+2 -8.8467883E-2 1.5130512E+4 1.9737497E+2 -1.6665249E+6 + #References = S°: 89cox/wag; Cp: 11par/cor; V°: 11par/cor; + +S(beta) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.128 + #delta_h 0.000 #kJ/mol + -analytic -5.3856231E+2 -8.8389178E-2 1.5118745E+4 1.9714171E+2 -1.6654188E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +S(gamma) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.089 + #delta_h 0.000 #kJ/mol + -analytic -5.2201078E+2 -8.6900678E-2 1.4085028E+4 1.9135181E+2 -1.5909958E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +Sanidine +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.620 + delta_h -58.203 #kJ/mol #95rob/hem + -analytic -1.6040776E+3 -2.1368942E-1 9.9754212E+4 5.6769011E+2 -6.3008126E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 06bla/pia; V°: 78hel/del; + +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + log_k 29.355 + delta_h -262.766 #kJ/mol #15bla/vie + -analytic -2.5667428E+3 -3.4039957E-1 1.6475488E+5 9.099285E+2 -9.472597E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + log_k 26.569 + delta_h -250.636 #kJ/mol #15bla/vie + -analytic -2.5356344E+3 -3.373844E-1 1.6236385E+5 8.9871835E+2 -9.386812E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + log_k 25.398 + delta_h -232.093 #kJ/mol #15bla/vie + -analytic -2.515955E+3 -3.3384661E-1 1.6058454E+5 8.9209651E+2 -9.3470003E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + log_k 26.022 + delta_h -251.806 #kJ/mol #15bla/vie + -analytic -2.5507675E+3 -3.3914471E-1 1.6323608E+5 9.0384868E+2 -9.4321235E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + log_k 25.896 + delta_h -240.711 #kJ/mol #15bla/vie + -analytic -2.5368817E+3 -3.3606965E-1 1.6211086E+5 8.9919435E+2 -9.3999007E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3.000Mg+2 + 3.670H4SiO4 + log_k 27.430 + delta_h -239.483 #kJ/mol #15bla/vie + -analytic -2.544416E+3 -3.3629993E-1 1.6263915E+5 9.0231366E+2 -9.4312976E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + log_k 28.810 + delta_h -263.946 #kJ/mol #15bla/vie + -analytic -2.5818719E+3 -3.4215988E-1 1.6562747E+5 9.1505763E+2 -9.5179085E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3.000Mg+2 + 0.330Na+ + 3.670H4SiO4 + log_k 27.971 + delta_h -248.219 #kJ/mol #15bla/vie + -analytic -2.5647603E+3 -3.3846001E-1 1.6414122E+5 9.0921188E+2 -9.482682E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 + log_k 31.473 + delta_h -277.172 #kJ/mol #13gai/bla + -analytic -2.5790231E+3 -3.508959E-1 1.6429225E+5 9.168404E+2 -9.2969386E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Sb(element) +Sb + 0.750O2 + 1.500H2O = 1.000Sb(OH)3 + log_k 52.745 + delta_h -316.199 #kJ/mol #Internal calculation + -analytic -3.9870715E+1 -1.2316823E-2 1.7752813E+4 1.5100207E+1 -5.509819E+4 + #References = DHf/DHr: Internal calculation; S°: 94aki/zot; Cp: 94aki/zot; V°: 94aki/zot; + +Scholzite +CaZn2(PO4)2:2H2O + 4.000H+ = 1.000Ca+2 + 2.000H2PO4- + 2.000Zn+2 + 2.000H2O + log_k 7.425 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Schultenite +PbHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Pb+2 + log_k -5.410 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Schwertmannite +Fe8O8(OH)6SO4:8H2O + 22.000H+ = 8.000Fe+3 + 1.000SO4-2 + 22.000H2O + log_k 8.982 + #References = LogK/DGf: 04maj/nav; + #References = LogK/DGf: 04maj/nav; V°: 90rob/cam; + +Scolecite +CaAl2Si3O10:3H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 16.647 + delta_h -233.213 #kJ/mol #83joh/flo + -analytic -2.3692738E+3 -3.4026162E-1 1.4623007E+5 8.4431312E+2 -8.2035956E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Scorodite +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -7.368 + delta_h -21.409 #kJ/mol #11maj/dra + -analytic -1.0365332E+3 -1.6539267E-1 5.5820815E+4 3.7435481E+2 -3.1169074E+6 + #References = LogK/DGf: 06lan/mah; DHf/DHr: 11maj/dra; S°: Internal calculation; Cp: 90pap/ber; V°: 00bla/bid; + +Scorodite(am) +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -4.538 + #References = LogK/DGf: 06lan/mah; + #References = LogK/DGf: 06lan/mah; V°: 00bla/bid; + +Sellaite +MgF2 = 2.000F- + 1.000Mg+2 + log_k -9.220 + delta_h -13.500 #kJ/mol #89cox/wag + -analytic -1.7205734E+3 -2.7422476E-1 9.3940935E+4 6.2238979E+2 -5.5139817E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Senarmontite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -9.835 + delta_h 67.343 #kJ/mol #Internal calculation + -analytic 1.8477675E+2 1.7342449E-2 -1.8040472E+4 -6.1767774E+1 1.2058989E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Sepiolite +Mg4Si6O15(OH)2:6H2O + 8.000H+ + 1.000H2O = 4.000Mg+2 + 6.000H4SiO4 + log_k 31.419 + delta_h -225.784 #kJ/mol #Internal calculation + -analytic -3.4714843E+3 -4.4714531E-1 2.1930423E+5 1.2318165E+3 -1.3101111E+7 + #References = LogK/DGf: 88sto; DHf/DHr: Internal calculation; S°: 88sto; Cp: 88sto; V°: 88sto; + +Siderite +FeCO3 + 1.000H+ = 1.000HCO3- + 1.000Fe+2 + log_k -0.273 + delta_h -27.862 #kJ/mol #Internal calculation + -analytic -9.0290711E+2 -1.4586154E-1 4.9930776E+4 3.2756069E+2 -2.8333705E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 04chi; V°: 78hel/del,85hel; + +Siderophyllite +KFe2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 2.000Fe+2 + 1.000K+ + 2.000H4SiO4 + 4.000H2O + log_k 40.570 + delta_h -480.112 #kJ/mol #90hol/pow + -analytic -2.9500852E+3 -4.434036E-1 1.8546339E+5 1.0536299E+3 -9.4520282E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hol/pow; S°: 90hol/pow; Cp: 90hol/pow; V°: 90hol/pow; + +Siderotil +FeSO4:5H2O = 1.000Fe+2 + 1.000SO4-2 + 5.000H2O + log_k -2.235 + delta_h -4.190 #kJ/mol #02hem/sea + -analytic -1.7787588E+3 -2.585467E-1 9.6809893E+4 6.4251488E+2 -5.4183498E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Sillimanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.570 + delta_h -247.845 #kJ/mol #Internal calculation + -analytic -1.3428885E+3 -2.0513363E-1 8.5642987E+4 4.7774773E+2 -4.3366238E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Smectite(MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + log_k 5.278 + delta_h -175.308 #kJ/mol #12gai/bla + -analytic -2.4267042E+3 -3.3712249E-1 1.5038583E+5 8.6021197E+2 -8.9284687E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O + log_k 1.774 + delta_h -148.524 #kJ/mol #12gai/bla + -analytic -2.3838609E+3 -3.2232449E-1 1.4844358E+5 8.4261556E+2 -8.9910004E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O + log_k 1.435 + delta_h -140.430 #kJ/mol #12gai/bla + -analytic -2.3706061E+3 -3.2008903E-1 1.4737914E+5 8.3812012E+2 -8.9524821E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smithsonite +ZnCO3 + 1.000H+ = 1.000HCO3- + 1.000Zn+2 + log_k -0.620 + delta_h -24.415 #kJ/mol #13pow/bro + -analytic -9.2301285E+2 -1.4773149E-1 5.0911225E+4 3.3471433E+2 -2.8932044E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 18las/bla; V°: 78hel/del; + +Sn(alpha) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 47.810 + delta_h -288.539 #kJ/mol #By convention + -analytic -3.9316687E+2 -6.1216051E-2 3.7388231E+4 1.4132387E+2 -1.4106793E+6 + #References = LogK/DGf: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +Sn(beta) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 48.308 + #delta_h 0.000 #kJ/mol + -analytic -3.9004193E+2 -6.0527637E-2 3.7613102E+4 1.3987461E+2 -1.4106793E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Spencerite +Zn4(PO4)2(OH)2:3H2O + 6.000H+ = 2.000H2PO4- + 4.000Zn+2 + 5.000H2O + log_k 16.800 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Spessartine(alpha) +Mn3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mn+2 + 3.000H4SiO4 + log_k 49.887 + delta_h -471.069 #kJ/mol #98hol/pow + -analytic -3.0782231E+3 -4.4800236E-1 1.9682378E+5 1.0986866E+3 -1.0409112E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Sphaerocobaltite +CoCO3 + 1.000H+ = 1.000HCO3- + 1.000Co+2 + log_k -0.873 + delta_h -24.122 #kJ/mol #Internal calculation + -analytic -9.0848908E+2 -1.4524556E-1 5.0272924E+4 3.2921793E+2 -2.8733445E+6 + #References = LogK/DGf: 99gra; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 90rob/cam; + +Sphalerite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -11.145 + delta_h 33.421 #kJ/mol #14aki/tag + -analytic -9.721935E+2 -1.5451455E-1 5.0956629E+4 3.5205735E+2 -3.1055331E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 78hel/del; Cp: 14aki/tag; V°: 78hel/del; + +Spinel +MgAl2O4 + 8.000H+ = 2.000Al+3 + 1.000Mg+2 + 4.000H2O + log_k 37.856 + delta_h -399.057 #kJ/mol #Internal calculation + -analytic -1.3571269E+3 -2.1829196E-1 8.9808713E+4 4.8560142E+2 -3.7994678E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Spingcreekite +BaV3(PO4)2(OH)5:H2O + 9.000H+ = 1.000Ba+2 + 2.000H2PO4- + 3.000V+3 + 6.000H2O + log_k 7.607 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Sr(element) +Sr + 0.500O2 + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 141.780 + delta_h -830.663 #kJ/mol #By convention + -analytic -3.7926603E+2 -5.8081797E-2 6.4803064E+4 1.3582543E+2 -1.3403758E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Sr(OH)2 +Sr(OH)2 + 2.000H+ = 1.000Sr+2 + 2.000H2O + log_k 27.516 + delta_h -153.670 #kJ/mol #98cha + -analytic -3.1110535E+2 -4.4757502E-2 2.478162E+4 1.1280107E+2 -9.1307436E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Sr(OH)2:8H2O +Sr(OH)2:8H2O + 2.000H+ = 1.000Sr+2 + 10.000H2O + log_k 24.330 + delta_h -57.000 #kJ/mol #82wag/eva + -analytic -5.3417288E+2 -4.5999427E-2 2.9973392E+4 1.9461183E+2 -8.7717847E+5 + #References = LogK/DGf: 98fel/dix; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Sr2SiO4 +Sr2SiO4 + 4.000H+ = 1.000H4SiO4 + 2.000Sr+2 + log_k 43.253 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +Sr3(AsO4)2 +Sr3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Sr+2 + log_k 20.630 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +Sr3(PO4)2 +Sr3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Sr+2 + log_k 10.530 + delta_h -147.900 #kJ/mol #06bla/ign + -analytic -2.2047977E+3 -3.3955304E-1 1.2658427E+5 7.9576591E+2 -6.8511138E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +Sr5(PO4)3(OH) +Sr5(PO4)3(OH) + 7.000H+ = 3.000H2PO4- + 5.000Sr+2 + 1.000H2O + log_k 7.171 + delta_h -261.630 #kJ/mol #95jem/che + -analytic -3.5037126E+3 -5.3365266E-1 2.0153503E+5 1.258938E+3 -1.0766742E+7 + #References = LogK/DGf: 05kin/par; DHf/DHr: 95jem/che; S°: Internal calculation; V°: Default value; + +SrCl2 +SrCl2 = 2.000Cl- + 1.000Sr+2 + log_k 8.644 + delta_h -59.210 #kJ/mol #98cha + -analytic -1.5278114E+3 -2.4779477E-1 8.7032436E+4 5.55833E+2 -5.0621001E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 01mer/vie; + +SrCl2:2H2O +SrCl2:2H2O = 2.000Cl- + 1.000Sr+2 + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol #82wag/eva + -analytic -1.535214E+3 -2.4563477E-1 8.5215308E+4 5.5875189E+2 -5.0215008E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCl2:6H2O +SrCl2:6H2O = 2.000Cl- + 1.000Sr+2 + 6.000H2O + log_k 1.621 + delta_h 23.760 #kJ/mol #82wag/eva + -analytic -1.6486766E+3 -2.3890624E-1 8.7953959E+4 5.9877764E+2 -4.8987622E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +SrCl2:H2O +SrCl2:H2O = 2.000Cl- + 1.000Sr+2 + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol #82wag/eva + -analytic -1.5321006E+3 -2.4688805E-1 8.5890167E+4 5.5741804E+2 -5.044789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCrO4 +SrCrO4 = 1.000CrO4-2 + 1.000Sr+2 + log_k -4.650 + delta_h -10.124 #kJ/mol #Internal calculation + -analytic -1.6563926E+3 -2.6000196E-1 9.1561204E+4 5.9947259E+2 -5.4395197E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 97smi/mar; V°: Default value; + +SrHPO4 +SrHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Sr+2 + log_k 0.280 + delta_h -19.487 #kJ/mol #Internal calculation + -analytic -9.4351476E+2 -1.4553192E-1 5.2043824E+4 3.4175408E+2 -2.9351666E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +SrO +SrO + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 41.977 + delta_h -244.690 #kJ/mol #98cha + -analytic -3.0548702E+2 -4.6169573E-2 2.929319E+4 1.1054806E+2 -9.3910125E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +SrS +SrS + 1.000H+ = 1.000HS- + 1.000Sr+2 + log_k 14.685 + delta_h -93.570 #kJ/mol #74nau/ryz + -analytic -9.4569551E+2 -1.4806485E-1 5.6587654E+4 3.4309608E+2 -3.0436321E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 82wag/eva; V°: 87pan/mah; + +SrSiO3 +SrSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Sr+2 + log_k 13.163 + delta_h -77.941 #kJ/mol #82wag/eva + -analytic -6.4877499E+2 -8.5691266E-2 4.3155067E+4 2.307548E+2 -2.5107164E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Staurolite +Fe2Al9Si4O23(OH) + 31.000H+ = 9.000Al+3 + 2.000Fe+2 + 4.000H4SiO4 + 8.000H2O + log_k 216.340 + delta_h -1956.484 #kJ/mol #87woo/gar + -analytic -6.5297334E+3 -1.0061427E+0 4.5225123E+5 2.3281295E+3 -2.0588442E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Stellerite +Ca2Al4Si14O36:14H2O + 16.000H+ + 6.000H2O = 4.000Al+3 + 2.000Ca+2 + 14.000H4SiO4 + log_k 6.989 + delta_h -292.435 #kJ/mol #01fri/neu + -analytic -7.2181141E+3 -9.5602824E-1 4.4808837E+5 2.5546613E+3 -2.7921039E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Sterlinghillite +Mn3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Mn+2 + 8.000H2O + log_k 7.428 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Stibnite +Sb2S3 + 6.000H2O = 3.000HS- + 2.000Sb(OH)3 + 3.000H+ + log_k -56.207 + delta_h 309.255 #kJ/mol #Internal calculation + -analytic -1.3680519E+3 -2.5017937E-1 5.4369104E+4 5.0512051E+2 -4.0718841E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20.000H+ = 5.000Al+3 + 2.000Ca+2 + 1.000Na+ + 13.000H4SiO4 + log_k 23.044 + delta_h -403.823 #kJ/mol #01fri/neu + -analytic -7.4700792E+3 -1.0099722E+0 4.6170528E+5 2.6510812E+3 -2.7934606E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Straetlingite +Ca2Al2SiO2(OH)10:2.5H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 10.500H2O + log_k 49.671 + delta_h -406.014 #kJ/mol #Internal calculation + -analytic -1.8830104E+3 -2.7529055E-1 1.2215595E+5 6.7447093E+2 -5.6792627E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 90rin/sac; + +Strengite +FePO4:2H2O + 2.000H+ = 1.000Fe+3 + 1.000H2PO4- + 2.000H2O + log_k -5.251 + delta_h -34.799 #kJ/mol #Internal calculation + -analytic -1.0756044E+3 -1.7187319E-1 5.8848892E+4 3.8841198E+2 -3.2786811E+6 + #References = LogK/DGf: 69wag/eva; DHf/DHr: Internal calculation; S°: 69wag/eva; Cp: 74nau/ryz,76wag/eva, 71par/wag; V°: 95rob/hem; + +Strontianite +SrCO3 + 1.000H+ = 1.000HCO3- + 1.000Sr+2 + log_k 1.057 + delta_h -15.067 #kJ/mol #Internal calculation + -analytic -8.6448147E+2 -1.3949607E-1 4.8173734E+4 3.1423274E+2 -2.8441186E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 06bla/ign; V°: 78hel/del; + +Sudoite +Mg2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 37.957 + delta_h -523.893 #kJ/mol #05vid/par + -analytic -3.8039833E+3 -5.6366499E-1 2.3506768E+5 1.3575717E+3 -1.2235862E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Sudoite(Fe) +Fe2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 36.169 + delta_h -512.393 #kJ/mol #98hol/pow + -analytic -3.7175132E+3 -5.5966294E-1 2.2968738E+5 1.32784E+3 -1.204357E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Svanbergite +SrAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000SO4-2 + 1.000Sr+2 + 6.000H2O + log_k 7.747 + delta_h -301.843 #kJ/mol #Internal calculation + -analytic -3.8171949E+3 -5.9863034E-1 2.1835867E+5 1.3746361E+3 -1.1591927E+7 + #References = LogK/DGf: 04gab/vie; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Sylvite +KCl = 1.000Cl- + 1.000K+ + log_k 0.872 + delta_h 17.460 #kJ/mol #98cha + -analytic -6.8750501E+2 -1.1145941E-1 3.7309485E+4 2.5158262E+2 -2.3159492E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 78hel/del, 98cha; Cp: 98cha; V°: 78hel/del; + +Symplesite +Fe3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Fe+2 + 8.000H2O + log_k -1.562 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.444 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Szomolnokite +FeSO4:H2O = 1.000Fe+2 + 1.000SO4-2 + 1.000H2O + log_k -1.657 + delta_h -41.470 #kJ/mol #02hem/sea + -analytic -1.71659E+3 -2.6444535E-1 9.6029771E+4 6.1988501E+2 -5.5267753E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 95rob/hem; + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 6.000Cl- + 2.000Mg+2 + 12.000H2O + log_k 17.392 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Talc +Mg3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Mg+2 + 4.000H4SiO4 + log_k 24.932 + delta_h -201.024 #kJ/mol #01kal/mar + -analytic -2.4241826E+3 -3.2073548E-1 1.5435753E+5 8.6054525E+2 -9.0972202E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01kal/mar; S°: 63rob/sto; Cp: 79kru/rob; V°: 78hel/del; + +Tarbuttite +Zn2(PO4)OH + 3.000H+ = 1.000H2PO4- + 2.000Zn+2 + 1.000H2O + log_k 8.240 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Tenorite +CuO + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 7.641 + delta_h -64.396 #kJ/mol #Internal calculation + -analytic -3.3656488E+2 -5.1335422E-2 2.073181E+4 1.2139698E+2 -9.25576E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan; + +Thaumasite +CaSiO3CaSO4CaCO3:15H2O + 3.000H+ = 1.000HCO3- + 3.000Ca+2 + 1.000SO4-2 + 1.000H4SiO4 + 14.000H2O + log_k 10.314 + delta_h -6.676 #kJ/mol #Internal calculation + -analytic -3.0528975E+3 -4.6537E-1 1.6935031E+5 1.1096389E+3 -9.9357013E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 08sch/lot; Cp: 08sch/lot; V°: 10bbla/bou; + +Thenardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.340 + delta_h -2.461 #kJ/mol #98cha + -analytic -1.6163229E+3 -2.5323852E-1 8.9802804E+4 5.8641201E+2 -5.4004694E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Thermonatrite +Na2CO3:H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 1.000H2O + log_k 10.808 + delta_h -26.740 #kJ/mol #82van + -analytic -8.5085649E+2 -1.2741559E-1 4.8473539E+4 3.1022149E+2 -2.7157318E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Thorianite +ThO2 + 4.000H+ = 1.000Th+4 + 2.000H2O + log_k 1.762 + delta_h -113.777 #kJ/mol #89cox/wag + -analytic -5.6583558E+2 -9.2404587E-2 3.2187789E+4 2.0247106E+2 -1.2277684E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 91kna/kub; V°: 95rob/hem; + +Titanite +CaTiSiO5 + 2.000H+ + 3.000H2O = 1.000Ca+2 + 1.000H4SiO4 + 1.000Ti(OH)4 + log_k 0.987 + delta_h -60.702 #kJ/mol #Internal calculation + -analytic -1.1182222E+3 -1.2215084E-1 6.4584624E+4 3.9390971E+2 -3.1728605E+6 + #References = LogK/DGf: 78rob/hem,92cjoh; DHf/DHr: Internal calculation; S°: 78rob/hem,92cjoh; Cp: 78rob/hem,92cjoh; V°: 78rob/hem,92cjoh; + +Tl(OH)3 +Tl(OH)3 + 3.000H+ = 1.000Tl+3 + 3.000H2O + log_k -1.817 + #References = LogK/DGf: 52lat; + #References = LogK/DGf: 52lat; V°: Default value; + +Tl2CO3 +Tl2CO3 + 1.000H+ = 1.000HCO3- + 2.000Tl+ + log_k 6.531 + delta_h 20.627 #kJ/mol #84pan/stu + -analytic -7.2445801E+2 -1.1510541E-1 3.9838967E+4 2.6655188E+2 -2.4782051E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2O +Tl2O + 2.000H+ = 2.000Tl+ + 1.000H2O + log_k 27.771 + delta_h -106.097 #kJ/mol #84pan/stu + -analytic -1.5896535E+2 -2.1453453E-2 1.5819395E+4 5.9637349E+1 -6.6619937E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2O3 +Tl2O3 + 6.000H+ = 2.000Tl+3 + 3.000H2O + log_k -5.204 + delta_h -69.882 #kJ/mol #84pan/stu + -analytic -8.4542229E+2 -1.3480133E-1 4.4570052E+4 3.0451378E+2 -2.0070973E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2S +Tl2S + 1.000H+ = 1.000HS- + 2.000Tl+ + log_k -7.145 + delta_h 86.447 #kJ/mol #84pan/stu + -analytic -7.7798985E+2 -1.2228106E-1 3.9977646E+4 2.8460764E+2 -2.758022E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2SO4 +Tl2SO4 = 1.000SO4-2 + 2.000Tl+ + log_k -3.841 + delta_h 33.555 #kJ/mol #84pan/stu + -analytic -1.4949765E+3 -2.3643296E-1 8.253568E+4 5.4293922E+2 -5.2150211E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +TlOH +TlOH + 1.000H+ = 1.000Tl+ + 1.000H2O + log_k 12.899 + delta_h -41.580 #kJ/mol #82wag/eva + -analytic -8.6203605E+1 -9.6627866E-3 7.6975327E+3 3.2277779E+1 -3.2919952E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 17abla; + +Tobermorite(11A) +Ca5Si6H11O22.5 + 10.000H+ + 1.500H2O = 5.000Ca+2 + 6.000H4SiO4 + log_k 65.578 + delta_h -358.501 #kJ/mol #00zue/feh + -analytic -3.473201E+3 -4.5588943E-1 2.2749211E+5 1.2371653E+3 -1.3297952E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 00zue/feh; S°: Internal calculation; Cp: 10abla/bou; V°: 00mer/bon; + +Tobermorite(14A) +Ca5Si6H21O27.5 + 10.000H+ = 5.000Ca+2 + 6.000H4SiO4 + 3.500H2O + log_k 62.944 + delta_h -293.421 #kJ/mol #10abla/bou + -analytic -3.4830146E+3 -4.4941621E-1 2.246166E+5 1.2426661E+3 -1.3183989E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Mg+2 + 8.000H4SiO4 + log_k 67.281 + delta_h -502.247 #kJ/mol #95rob/hem + -analytic -5.0977019E+3 -6.8545317E-1 3.2680746E+5 1.8129659E+3 -1.8919407E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Troilite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.874 + delta_h -6.179 #kJ/mol #05wal/pel + -analytic -1.1310855E+3 -1.8225687E-1 6.1072624E+4 4.1080902E+2 -3.5386157E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 63wyc; + +Trona(K) +K2NaH(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 2.000K+ + 1.000Na+ + 2.000H2O + log_k 11.556 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Trona(Na) +Na3H(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 3.000Na+ + 2.000H2O + log_k 9.276 + delta_h 9.560 #kJ/mol #82van + -analytic -1.5651037E+3 -2.3608538E-1 8.5975659E+4 5.7087653E+2 -4.9950918E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Truscottite +Ca7Si12O29(OH)4:H2O + 14.000H+ + 14.000H2O = 7.000Ca+2 + 12.000H4SiO4 + log_k 77.134 + delta_h -451.092 #kJ/mol #10abla/bou + -analytic -6.0499789E+3 -7.7969416E-1 3.9492302E+5 2.1453496E+3 -2.4314793E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Tsumebite +Pb2Cu(PO4)(SO4)OH + 3.000H+ = 1.000Cu+2 + 1.000H2PO4- + 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k -66.023 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +U3O8 +U3O8 + 4.000H+ = 2.000UO2+ + 1.000UO2+2 + 2.000H2O + log_k -3.596 + delta_h -66.279 #kJ/mol #89cox/wag + -analytic -6.3791854E+2 -1.064687E-1 3.7678137E+4 2.2772712E+2 -2.115901E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bar/sau; V°: 95rob/hem; + +Ulvospinel +Fe2TiO4 + 4.000H+ = 2.000Fe+2 + 1.000Ti(OH)4 + log_k 16.405 + delta_h -201.464 #kJ/mol #Internal calculation + -analytic -1.1197988E+3 -1.3358889E-1 6.8782645E+4 3.9491461E+2 -2.8317245E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +UO3(gamma) +UO3 + 2.000H+ = 1.000UO2+2 + 1.000H2O + log_k 7.712 + delta_h -81.129 #kJ/mol #89cox/wag + -analytic -2.269251E+2 -3.9352914E-2 1.4461672E+4 8.2058913E+1 -4.6082093E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Uraninite +UO2 + 4.000H+ = 1.000U+4 + 2.000H2O + log_k -4.839 + delta_h -77.857 #kJ/mol #Internal calculation + -analytic -5.6919348E+2 -9.2992713E-2 3.0455139E+4 2.0361233E+2 -1.2349132E+6 + #References = LogK/DGf: 97csho/sas; DHf/DHr: Internal calculation; S°: 97csho/sas; Cp: 97csho/sas; V°: 95rob/hem; + +Valentinite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -8.516 + delta_h 57.242 #kJ/mol #Internal calculation + -analytic 1.8630582E+2 1.7323698E-2 -1.7580045E+4 -6.245816E+1 1.2023398E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Variscite +AlPO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + 2.000H2O + log_k -2.158 + delta_h -59.250 #kJ/mol #Internal calculation + -analytic -1.069096E+3 -1.7322356E-1 5.9751042E+4 3.8601185E+2 -3.2874639E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 66ega/wak; Cp: 74nau/ryz; V°: 63wyc; + +Vaterite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.427 + delta_h -29.630 #kJ/mol #87gar/par + -analytic -8.8571443E+2 -1.3868709E-1 4.9073483E+4 3.2145911E+2 -2.7141083E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 95rob/hem; + +VermiculiteSO +Ca0.445(Si2.778Al1.222)(Al0.216Mg2.475Fe0.254)O10(OH)2 + 10.888H+ = 1.438Al+3 + 0.445Ca+2 + 0.226Fe+3 + 2.475Mg+2 + 2.778H4SiO4 + 0.028Fe+2 + 0.888H2O + log_k 45.904 + delta_h -457.396 #kJ/mol #13gai/bla + -analytic -2.8715623E+3 -4.1270713E-1 1.8439849E+5 1.0227505E+3 -9.6618206E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 13gai/bla; V°: 13gai/bla; + +Vermiculite(Ca) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + log_k 39.563 + delta_h -370.212 #kJ/mol #15bla/vie + -analytic -2.7557327E+3 -3.7804175E-1 1.7755183E+5 9.7871075E+2 -9.7123719E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(K) +K0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + log_k 37.461 + delta_h -328.213 #kJ/mol #15bla/vie + -analytic -2.6971221E+3 -3.6798347E-1 1.7277164E+5 9.5883004E+2 -9.5777409E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Mg) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + log_k 38.058 + delta_h -372.482 #kJ/mol #15bla/vie + -analytic -2.7903207E+3 -3.8203185E-1 1.7949836E+5 9.9037974E+2 -9.8128256E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Na) +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + log_k 38.405 + delta_h -348.215 #kJ/mol #15bla/vie + -analytic -2.7525898E+3 -3.7392402E-1 1.7669205E+5 9.7768226E+2 -9.7212455E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vivianite +Fe3(PO4)2:8H2O + 4.000H+ = 3.000Fe+2 + 2.000H2PO4- + 8.000H2O + log_k -3.272 + #References = LogK/DGf: 94alb/tom; + #References = LogK/DGf: 94alb/tom; V°: 63wyc; + +Voltaite +K2Fe9(SO4)12:18H2O = 5.000Fe+2 + 2.000K+ + 12.000SO4-2 + 4.000Fe+3 + 18.000H2O + log_k -38.234 + delta_h -347.300 #kJ/mol #02hem/sea + -analytic -2.1081148E+4 -3.2380273E+0 1.1674091E+6 7.6171622E+3 -6.7145558E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: Default value; + +Vysotskite +PdS + 1.000H+ = 1.000Pd+2 + 1.000HS- + log_k -44.806 + delta_h 232.566 #kJ/mol #Internal calculation + -analytic -9.6498826E+2 -1.552161E-1 3.9896683E+4 3.5036221E+2 -3.0492371E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Wairakite +Ca(Al2Si4)O12:2H2O + 8.000H+ + 2.000H2O = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 14.444 + delta_h -236.884 #kJ/mol #96kis/nav + -analytic -2.659569E+3 -3.7206038E-1 1.6652132E+5 9.4388262E+2 -9.7025546E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 96kis/nav; Cp: 07neu/wan; V°: 97coo/alb; + +Wavellite +Al3(PO4)2(OH)3:5H2O + 7.000H+ = 3.000Al+3 + 2.000H2PO4- + 8.000H2O + log_k 12.157 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Waylandite +BiAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Bi+3 + 2.000H2PO4- + 6.000H2O + log_k 10.927 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Weillite +CaHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + log_k 2.360 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Westerveldite +FeAs + 2.000H+ + 0.500H2O = 1.000AsH3 + 1.000Fe+2 + 0.250O2 + log_k -30.680 + delta_h 161.563 #kJ/mol #Internal calculation + -analytic -1.3332249E+2 -2.0499916E-2 -3.2509983E+3 4.8822128E+1 -1.0207523E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Whitlockite(high) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 10.120 + delta_h -124.730 #kJ/mol #Internal calculation + -analytic -1.9939171E+3 -3.2961925E-1 1.1275179E+5 7.2498167E+2 -6.2028155E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 60kel; V°: 95rob/hem; + +Whitlockite(low) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 8.393 + delta_h -113.380 #kJ/mol #71par/wag + -analytic -1.987741E+3 -3.2533142E-1 1.1250341E+5 7.2185701E+2 -6.2576605E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 71par/wag; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Wollastonite +CaSiO3 + 2.000H+ + 1.000H2O = 1.000Ca+2 + 1.000H4SiO4 + log_k 14.047 + delta_h -85.986 #kJ/mol #78hel/del,92ajoh + -analytic -6.3184784E+2 -8.6944016E-2 4.1722732E+4 2.2563038E+2 -2.3494013E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Woodhouseite +CaAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000Ca+2 + 1.000H2PO4- + 1.000SO4-2 + 6.000H2O + log_k 8.893 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Wurtzite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -9.198 + delta_h 22.250 #kJ/mol #Internal calculation + -analytic -9.7140397E+2 -1.5442373E-1 5.1494768E+4 3.5177355E+2 -3.1030426E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Wustite +Fe0.947O + 2.000H+ = 0.841Fe+2 + 0.106Fe+3 + 1.000H2O + log_k 12.240 + delta_h -100.444 #kJ/mol #98cha + -analytic -3.339745E+2 -5.2002139E-2 2.2588799E+4 1.1992389E+2 -9.5903287E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Xonotlite +Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4 + log_k 91.335 + delta_h -559.866 #kJ/mol #56new + -analytic -3.8251338E+3 -5.1722865E-1 2.5680809E+5 1.3628531E+3 -1.448512E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 56den/tay; + +Yavapaiite +KFe(SO4)2 = 1.000Fe+3 + 1.000K+ + 2.000SO4-2 + log_k -5.569 + delta_h -77.020 #kJ/mol #05for/dro + -analytic -3.3189727E+3 -5.2021275E-1 1.8590158E+5 1.19909E+3 -1.0852279E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05for/dro; S°: 05for/dro; V°: 90rob/cam; + +Zairite +BiFe3(PO4)2(OH)6 + 10.000H+ = 1.000Bi+3 + 3.000Fe+3 + 2.000H2PO4- + 6.000H2O + log_k -3.680 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +ZeoliteP(Ca) +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 45.159 + delta_h -527.740 #kJ/mol #10bbla/bou + -analytic -3.9631092E+3 -5.6691115E-1 2.5021425E+5 1.4103537E+3 -1.349029E+7 + #References = LogK/DGf: 08bla; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Zincite +ZnO + 2.000H+ = 1.000Zn+2 + 1.000H2O + log_k 11.193 + delta_h -88.728 #kJ/mol #13pow/bro + -analytic -3.4633277E+2 -5.231005E-2 2.2726463E+4 1.2447389E+2 -9.8716955E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13pow/bro; S°: 89cox/wag; Cp: 95rob/hem; V°: 95rob/hem; + +Zn3(PO4)2 +Zn3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + log_k 14.468 + delta_h -165.756 #kJ/mol #84vie/tar, after 74avol/yag + -analytic -2.3046635E+3 -3.5529587E-1 1.3201826E+5 8.3298135E+2 -7.0124985E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 74avol/yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:2H2O +Zn3(PO4)2:2H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 2.000H2O + log_k 8.230 + delta_h -120.716 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3562013E+3 -3.5545285E-1 1.3202018E+5 8.5130184E+2 -7.0118601E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:H2O +Zn3(PO4)2:H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 1.000H2O + log_k 10.902 + delta_h -139.486 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3302222E+3 -3.5537436E-1 1.3182335E+5 8.4214159E+2 -7.0121793E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn5(PO4)3Cl +Zn5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Zn+2 + log_k 24.843 + #References = LogK/DGf: 76nri; + #References = LogK/DGf: 76nri; V°: Default value; + +Zn5(PO4)3OH +Zn5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Zn+2 + 1.000H2O + log_k 13.177 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +ZnHPO4 +ZnHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Zn+2 + log_k -2.333 + delta_h -80.033 #kJ/mol #Internal calculation + -analytic -9.9029332E+2 -1.5077953E-1 5.670674E+4 3.5415923E+2 -2.9889615E+6 + #References = LogK/DGf: 06pia/bod; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; V°: Default value; + +ZnSiO3glass +ZnSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Zn+2 + log_k 1.758 + delta_h -89.311 #kJ/mol #Internal calculation + -analytic -7.6264982E+2 -9.6666895E-2 4.8514609E+4 2.6693933E+2 -2.668003E+6 + #References = LogK/DGf: 92plo/wic; DHf/DHr: Internal calculation; S°: 95rob/hem; V°: Default value; + +Zoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 43.848 + delta_h -485.113 #kJ/mol #01sme/fra + -analytic -3.1722373E+3 -4.6912132E-1 2.0150433E+5 1.1315082E+3 -1.0643978E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01sme/fra; S°: 04got; Cp: 04got; V°: 04got; + +Actinolite +Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15.000H+ + 7.000H2O = 0.500Al+3 + 2.000Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4 + log_k 7.128 + delta_h -181.662 #kJ/mol #19bla/lac + -analytic -5.0954182E+3 -6.949504E-1 3.0825312E+5 1.8133351E+3 -1.8767155E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 19bla/lac; S°: 19bla/lac; Cp: 19bla/lac; V°: 19bla/lac; + +Zn(OH)2_e +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.382 + delta_h -100.000 #kJ/mol #13pow/bro + -analytic -4.0154128E+2 -5.3893789E-2 2.5885353E+4 1.4298338E+2 -1.0339371E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; V°: Default value; + +Zn(OH)2_b1 +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.722 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Zn(OH)2_b2 +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.762 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Zn(OH)2_g +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.702 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Zn(OH)2_d +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.812 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Hydrozincite +Zn5(OH)6(CO3)2 + 8.000H+ = 2.000HCO3- + 5.000Zn+2 + 6.000H2O + log_k 26.856 + delta_h -277.767 #kJ/mol #13pow/bro + -analytic -2.9831904E+3 -4.658426E-1 1.7180254E+5 1.0796095E+3 -8.7750572E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 01pre/gam; V°: 63wyc; + +Hydrozincite(mc) +Zn5(OH)6(CO3)2 + 8.000H+ = 2.000HCO3- + 5.000Zn+2 + 6.000H2O + log_k 29.706 + delta_h -277.767 #kJ/mol #13pow/bro + -analytic -2.9803404E+3 -4.658426E-1 1.7180254E+5 1.0796095E+3 -8.7750572E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 01pre/gam; V°: 63wyc; + +Hopeite(para) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 10.208 + delta_h -130.926 #kJ/mol #84vie/tar + -analytic -2.3043984E+3 -3.3859121E-1 1.2947956E+5 8.3124079E+2 -6.7177024E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: 84vie/tar; S°: Internal calculation; V°: 63wyc; + + + + +# PMATCH GASES + +Ar(g) +Ar = 1.000Ar + log_k -2.853 + delta_h -12.011 #kJ/mol #Internal calculation + -analytic 1.0247144E+2 2.1560163E-2 -6.0959431E+3 -3.9305133E+1 5.2903083E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Br2(g) +Br2 + 2.500O2 + 1.000H2O = 2.000BrO3- + 2.000H+ + log_k -40.272 + delta_h 151.078 #kJ/mol #89cox/wag + -analytic -1.4934932E+3 -2.4330708E-1 7.9796062E+4 5.3553448E+2 -5.9575741E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CH4(g) +CH4 = 1.000CH4 + log_k -2.852 + delta_h -13.033 #kJ/mol #98cha + -analytic 2.1637472E+2 3.7708343E-2 -1.3407085E+4 -7.9787987E+1 1.0603213E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 18sig; + +Cl2(g) +Cl2 + 1.500O2 + 1.000H2O = 2.000ClO2- + 2.000H+ + log_k -43.202 + delta_h 170.910 #kJ/mol #By convention + -analytic -1.4601846E+3 -2.3497967E-1 7.4365808E+4 5.2470839E+2 -5.3993088E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CO(g) +CO = 1.000CO + log_k -3.028 + delta_h -10.429 #kJ/mol #89cox/wag + -analytic 2.0392287E+2 3.3602805E-2 -1.3511248E+4 -7.4398193E+1 1.1059156E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +CO2(g) +CO2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k -7.821 + delta_h -10.590 #kJ/mol #89cox/wag + -analytic -5.7507055E+2 -9.3141147E-2 3.1611113E+4 2.061746E+2 -1.8818659E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +F2(g) +F2 + 1.000H2O = 2.000F- + 0.500O2 + 2.000H+ + log_k 55.651 + delta_h -390.937 #kJ/mol #By convention + -analytic -1.2945503E+3 -2.073214E-1 8.9896765E+4 4.6733048E+2 -4.0784041E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2(g) +H2 + 0.500O2 = 1.000H2O + log_k 43.001 + delta_h -279.763 #kJ/mol #By convention + -analytic -9.7000832E+1 -1.3278572E-2 2.0554694E+4 3.2310915E+1 -4.3832674E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +H2O(g) +H2O = 1.000H2O + log_k 1.506 + delta_h -44.004 #kJ/mol #89cox/wag + -analytic -2.3213898E+1 -4.7007593E-4 3.0569287E+3 5.9253123E+0 -4.8803037E+3 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2S(g) +H2S = 1.000HS- + 1.000H+ + log_k -7.998 + delta_h 4.300 #kJ/mol #89cox/wag + -analytic -7.7127715E+2 -1.2255518E-1 4.1397856E+4 2.7827756E+2 -2.4543375E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +HCl(g) +HCl = 1.000Cl- + 1.000H+ + log_k 6.299 + delta_h -74.770 #kJ/mol #89cox/wag + -analytic -6.3720253E+2 -1.0269569E-1 3.8570655E+4 2.2966638E+2 -2.0926463E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +He(g) +He = 1.000He + log_k -3.409 + delta_h -0.634 #kJ/mol #By convention + -analytic 1.0815628E+2 2.2564863E-2 -6.7331757E+3 -4.1022233E+1 5.1535315E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Hg(CH3)2(g) +Hg(CH3)2 + 2.000H+ = 1.000Hg+2 + 2.000CH4 + log_k 8.824 + delta_h -99.993 #kJ/mol #82wag/eva + -analytic 1.1863116E+2 2.4722443E-2 -6.5144924E+3 -4.4108004E+1 1.2279784E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: Default value; + +Hg(g) +Hg = 1.000Hg + log_k -0.918 + delta_h -48.877 #kJ/mol #89cox/wag + -analytic 1.4728083E+2 2.7804157E-2 -1.0282255E+4 -5.4874827E+1 1.2251378E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +I2(g) +I2 + 2.500O2 + 1.000H2O = 2.000IO3- + 2.000H+ + log_k 13.953 + delta_h -188.798 #kJ/mol #89cox/wag + -analytic -1.574445E+3 -2.5535266E-1 1.0104771E+5 5.6345195E+2 -6.0989611E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Kr(g) +Kr = 1.000Kr + log_k -2.599 + delta_h -15.265 #kJ/mol #By convention + -analytic 1.5418658E+2 2.7181652E-2 -1.0135989E+4 -5.6952629E+1 8.9175105E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +N2(g) +N2 = 1.000N2 + log_k -3.181 + delta_h -10.374 #kJ/mol #By convention + -analytic 1.9129523E+2 3.2723886E-2 -1.2195873E+4 -7.0432157E+1 9.7360057E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Ne(g) +Ne = 1.000Ne + log_k -3.340 + delta_h -3.645 #kJ/mol #By convention + -analytic 1.0930207E+2 2.2477932E-2 -6.8539283E+3 -4.1431746E+1 5.4794274E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +NH3(g) +NH3 = 1.000NH3 + log_k 1.810 + delta_h -35.627 #kJ/mol #89cox/wag + -analytic -1.0678705E+2 -7.8888089E-3 8.4083244E+3 3.5264156E+1 -4.0102535E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +O2(g) +O2 = 1.000O2 + log_k -2.893 + delta_h -12.134 #kJ/mol #By convention + -analytic 1.7801783E+2 3.0292392E-2 -1.1471729E+4 -6.5497059E+1 9.4241338E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +S2(g) +S2 + 2.000H2O = 2.000HS- + 1.000O2 + 2.000H+ + log_k -76.315 + delta_h 398.326 #kJ/mol #89cox/wag + -analytic -1.1105401E+3 -1.797198E-1 3.8238562E+4 4.0321915E+2 -3.3942654E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +SO2(g) +SO2 + 1.000H2O = 1.000SO3-2 + 2.000H+ + log_k -8.936 + delta_h -48.420 #kJ/mol #89cox/wag + -analytic -9.4894252E+2 -1.528595E-1 5.5815518E+4 3.3827315E+2 -3.4365885E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Xe(g) +Xe = 1.000Xe + log_k -2.358 + delta_h -18.860 #kJ/mol #By convention + -analytic 2.4653496E+2 3.8234446E-2 -1.6842452E+4 -8.8953639E+1 1.4495917E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +References + +# 00bru/dur Bruno J. and Duro L. 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Waste Manag., 20, 135-148 +# 00deb/cas Deberdt S., Castet S., Dandurand J.L. and Harrichoury J.C., 2000. Potentiometric study of Gd- and Yb-acetate complexing in the temperature range 25-80C. Chemical Geology, Volume 167, Issues 1-2, 5 June 2000, Pages 75-88 +# 00gun/arn Gunnarson I., and Arnorsson S., 2000. Amorphous silica solubility and the thermodynamic properties of H4SiO4 in the range of 0 to 350C at Psat. Geochimica et Cosmochimica Acta, 64, p. 2295-2307. +# 00lyd Lyde D.R., 2000. CRC Handbook of Chemistry and Physics, 2000-200. CRC Press +# 00mer/bon Merlino, S., Bonaccorsi, E., and Armbruster, T., 2000, The real structure of clinotobermorite and tobermorite 9 A: OD character, polytypes, and structural relationships: European Journal of Mineralogy, v. 12, p. 411-429. +# 00per/pal Perkins R.B. and Palmer C.D., 2000. Solubility of Ca6[Al(OH)6]2(CrO4)3.26 H2O, the chromate analog of ettringite; 5-75C. Applied Geochem., 15, p. 1203-1218. +# 00pui Puigdomenech, I., 2000. 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Geochimica Cosochimica Acta, v. 65, p. 3993-4008. +# 01gas/aza Gaskova O., Azaroual M., Piantone, P., Lassin A. (2001) - Arsenic behaviour in subsurface hydrogeochemical systems - A critical review of thermodynamic data forarsenic minerals and aqueous species - A compilation of arsenic surface complexation reactions. BRGM Report RP-51356-FR, 78 p. +# 01kal/mar Kahl W.A. and Maresch W.V., 2001. Enthalpies of formation of tremolite and talc by high-temperature solution calorimetry-a consistent picture. American Mineralogist, 86, p. 1345-1357 +# 01mer/vie Lionel Mercury, Philippe Vieillard, Yves Tardy, 2001. Thermodynamics of ice polymorphs and 'ice-like' water in hydrates and hydroxides. Applied Geochemistry, Volume 16, Issue 2, February 2001, Pages 161-181 +# 01per/hef Pererra N.W., Hefter G., and Sipos P.M., 2001. An Investigation of the Lead(II)-Hydroxide System. Inorg. Chem., 40, p. 3974-3978. +# 01per/pal Perkins R.B. and Palmer C.D., 2001. Solubility of chromate hydrocalumite (3CaO.Al2O3.CaCrO4.nH2O) at 5-75C. Cement and Concrete Research, 31, pp. 983-992. +# 01pre/gam Preis W., and Gamsjager H., 2001. Invited Review Thermodynamic Investigation of Phase Equilibria in Metal Carbonate Water Carbon Dioxide Systems. Monatshefte fur Chemie, 132, p. 1327 1346. +# 01sch/sho Schulte M.D., Shock E.L. and Wood R.H., 2001. The temperature dependence of the standard-state thermodynamic properties of aqueous nonelectrolytes. Geochimica et Cosmochimica Acta, 65, 3919-3930 +# 01sme/fra Smelik, E.A., Franz, G., Navrotsky, A., 2001. A calorimetric study of zoisite and clinozoisite solid solutions. American Mineralogist 86, 80-91. +# 01ste A. Stefansson, 2001Dissolution of primary minerals of basalt in natural waters: I. Calculation of mineral solubilities from 0C to 350C. Chemical Geology, Volume 172, Issues 3-4, 225-250 +# 01tag/sch Tagirov B., and Schott J., 2001. Aluminum speciation in crustal fluids revisited Geochim. Cosmochim. 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Selected soluble iron-sulfate minerals. U.S. Geological Survey Open File Report 02 - 161, 13 p. +# 02hum/ber NAGRA Hummel W., Berner U., Curti E., Pearson F.J., and Thoenen T., 2002. Nagra/PSI Chemical Thermodynamic Data Base 01/01. Universal Publishers (uPUBL.com), 600 pp. +# 02mig/will Migdisov Art A. and Williams-Jones A. E. 2002. A spectrophotometric study of neodymium(III) complexation in chloride solutions. Geochimica et Cosmochimica Acta, 66, 4311-4323 +# 02ogo/mel Ogorodova L.P., Melchakova L.V., Kiseleva I.A. 2002 Enthalpies of formation of formation of natural zeolites - gismondine, garronite and amicite. Experimental mineralogy, petrology and geochemistry annual seminar 2002, April 16-17, 2002, Moscow +# 02par/vid Parra, T., Vidal, O., and Agard, P., 2002, A thermodynamic model for fe-mg dioctahedral k white micas using data from phase-equilibrium experiments and natural pelitic assemblages: Contribution to Mineralogy and Petrology, v. 143, p. 706-732. +# 02wal/pre Wallner, H., Preis, W., Gamsjager, H., 2002. Solid-solute phase equilibria in aqueous solutions: XV [1]. Thermodynamic analysis of the solubility of nickel carbonates. Thermochimica acta 382, 289-296. +# 03ald/gan Alderighi, L., Gans, P., Midollini, S., Vacca, A., 2003. Co-ordination chemistry of the methylmercury(II) ion in aqueous solution: a thermodynamic investigation. Inorganica Chimica Acta 356, 8-18. +# 03alt/met Altamaier M., Metz V., Neck V., Muller R.and Fanghanel Th., 2003. Solid liquid equilibria of Mg(OH)2(cr) and Mg2(OH)3Cl.4H2O(cr) in the system Mg Na H OH Cl H2O at 25C. 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Document ANDRA, Collection Sciences et Techniques. +# 04chr Christov C., 2004. 'Pitzer ion-interaction parameters for Fe(II) and Fe(III) in the quinary {Na + K + Mg + Cl + SO4 + H2O} system at T = 298.15 K.' J. Chem. Thermod. 36: 223-235. +# 04ess/fos Essington M.E., Foss J.E. and Roh Y., 2004. The soil mineralogy of lead at Horace's Villa. Soil Sci. Soc. Am. J., 68, p. 979 993. +# 04eva Evans B. (2004) The serpentine multisystem revisited: Chrysotile is metastable, International Geology Review, 46, 479-506 +# 04fab/sax Fabrichnaya O., Saxena S.K., Richet P. and Westrum E.F. (Eds), 2004. Thermodynamic data, models, and phase diagrams in multicomponent oxide systems. ISBN 3-540-14018-2 Springer Verlag Berlin Heidelberg New York, 198 p. +# 04gab/vie Gaboreau S. and Vieillard Ph. (2004). Prediction of Gibbs free energies of formation of minerals of the alunite supergroup. Geochimica and Cosmochimica Acta, 68, 3307-3316 +# 04gar/muc Alain Garand, Alfonso Mucci. The solubility of fluorite as a function of ionic strength and solution composition at 25C and 1 atm total pressure. Marine Chemistry, Volume 91, Issues 1-4, 15 November 2004, Pages 27-35 +# 04got Gottschalk, M., 2004. Thermodynamic Properties of Zoisite, Clinozoisite and Epidote. Reviews in Mineralogy and Geochemistry 56, 83-124. +# 04loo/pas Loos D., Pasel C., Luckas M., Schmidt Klaus G., and Herbell J.D., 2004. Experimental investigation and modelling of the solubility of calcite and gypsum in aqueous systems at higher ionic strength. Fluid Phase Equilibria, 219, p. 219-229. +# 04maj/nav Majzlan, J., Navrotsky, A., Schwertmann, U. (2004) Thermodynamics of iron oxides: Part III. Enthalpies of formation and stability of ferrihydrite (~Fe(OH)3), schwertmannite (~FeO(OH)3/4(SO4)1/8), and e-Fe2O3. Geochimica et Cosmochimica Acta 68, 1049-1059 +# 04maj/ste Majzlan, J., Stevens, R., Boerio-Goates, J., Woodfield, B.F., Navrotsky, A., Burns, P.C., Crawford, M.K., Amos, T.G. (2004) Thermodynamic properties, low-temperature heat capacity anomalies, and single crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6. Physics and Chemistry of Minerals 31, 518-531 +# 04neu/hov Neuhoff, P.S., Hovis, G.L., Balassone, G., and Stebbins, J.F., 2004, Thermodynamic properties of analcime solid solutions. American Journal of Science, v. 304, p. 21-66. +# 04roi Roine A., 2004. HSC Chemistry: v5.0, Outokompu Research Oy: Pori. +# 04smi/mar Smith R.M., and Martell A.E., 2004. NIST Critically Selected Stability Constants of Metals Complexes Database, V 8.0. National Institute of Standards and Technology (NIST); Texas A and M University. +# 04wan/li Wang T. and Li Z., 2004. Some thermodynamic properties of calcium chromate. J. Chem. Eng. Data, 49, p. 1300-1302. +# 04xu/app Xu, T, J. A. Apps, and K. 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Acta 69, 5187-5201. +# 05liu/mcp Liu W. and McPhail D.C., 2005. Thermodynamic properties of copper chloride complexes and copper transport in magmatic-hydrothermal solutions. Chemical Geology, 221, 21-39 +# 05maj/nav Majzlan, J., Navrotsky, A., Stevens, R., Donaldson, M., Woodfield, B.F., Boerio-Goates, J. (2005) Thermodynamics of monoclinic Fe2(SO4)3. Journal of Chemical Thermodynamics 37, 802-809 +# 05pok/rou Pokrovski G.S., Roux J., Hazemann J.L. and Testemale D. , 2005. An X-ray absorption spectroscopy study of argutite solubility and aqueous Ge(IV) speciation in hydrothermal fluids to 500 C and 400 bar. Chemical Geology, 217, 127-145 +# 05pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Sjoberg, S., Wanner, H., 2005. Chemical speciation of environmentally significant heavy metals with inorganic ligands. Part 1: The Hg2+- Cl-, OH-, CO32-, SO42-, and PO43- aqueous systems (IUPAC Technical Report). Pure and Applied Chemistry 77, 739-800. +# 05vid/par Vidal O., Parra T., Vieillard, P., 2005. Thermodynamic properties of the Tschermak solid solution in Fe-chlorite: Application to natural examples and possible role of oxidation. American Mineralogist 90, 347-358. +# 05wal/pel Waldner, P., Pelton, A.D. (2005) Thermodynamic modeling of the Fe-S system. Journal of Phase Equilibria and Diffusion 26, 23-38. +# 06bla/ign Blanc P., Ignatadis I., Lassin A. et Burnol A., 2006. Thermochimie : Selection de constantes thermodynamiques pour le chrome, le cobalt et le strontium. Rapport final. Rapport BRGM 55083-FR. +# 06bla/las Blanc P., Lassin A., Gaucher E.C. et Jacquot E., 2006. Un modele thermodynamique et mineralogique de beton : prise en compte de l'influence de la temperature. Rapport final. Rapport BRGM 55084-FR. +# 06bla/pia Blanc P., Piantone P., Lassin A. et Burnol A., 2006. Thermochimie : Selection de constantes thermodynamiques pour les elements majeurs, le plomb et le cadmium. Rapport final. Rapport BRGM 54902-FR +# 06bod/las Bodenan F., Lassin A., Hottier M., Filippov L. et Piantone P., 2006. Projet Decalco - Piegeage et valorisation de dechet alcalin par passivation au CO2 industriel. Rapport BRGM/RP-55015-FR, 140 p. +# 06deo/nav Deore S., and Navrotsky A., 2006. Oxide melt solution calorimetry of sulfides: Enthalpy of formation of sphalerite, galena, greenockite, and hawleyite. American Mineralogist, 91, p. 400 403. +# 06gai/bla Gailhanou H., et Blanc P., 2006. Thermochimie - Estimation des entropies, capacites calorifiques et volumes molaires des phyllosilicates 2 :1 deshydrates. BRGM/RP-55095-FR +# 06gau/bla Gaucher E. C., Blanc P., Bardot F., Braibant G., Buschaert S., Crouzet C., Gautier A., Girard J.-P., Jacquot E., Lassin A., Negrel G., Tournassat C., Vinsot A., Altmann S. (2006) Modelling the porewater chemistry of the Callovian-Oxfordian formation at a at a regional scale, C. R. 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CNRS-Hydrasa 2007-1, 21 p. +# 08aza/and Azaroual M., Andre L., Blanc Ph., Jacquemet N., Crouzet C. (2008) Modelisation thermocinetique des phenomenes d'interaction eaux riches en gaz acides - ciment du casing des forages petroliers. Rapport BRGM/RC-56584-FR, 48 fig., 14 tabl., 124 p +# 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 +# 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. +# 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR +# 08las Lassin A., 2008, personnal calculations. +# 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. 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Cement and Concrete Research, 40, p. 851-867 +# 10bbla/bou Blanc, Ph.; Bourbon, X.; Lassin, A.; Gaucher, E.C. 2010 - Chemical model for cement-based materials: Thermodynamic data assessment for phases other than C-S-H. Cement and Concrete Research, 40, p. 1360-1374. +# 10bla/vie Blanc P. and Vieillard P. (2010) - Thermochimie: Estimation of the thermodynamic properties of dehydrated phyllosilicates. Final Report. BRGM/RP-57798-FR. +# 10pal/gam Palmer, D.A., Gamsjager, H., 2010. Solubility measurements of crystalline beta-Ni(OH)2 in aqueous solution as a function of temperature and pH. Journal of Coordination Chemistry 63, 2888-2908. +# 10vie Vieillard P., 2010 - A predictive model for the entropies and heat capacities of zeolites. Eur. J. Mineral. 22, 823-836 +# 11bla/las Blanc P., Lassin A. 2011. Thermoddem report 2011 +# 11maj/dra Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. 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Surface and bulk thermodynamic properties of goethite (alpha-FeOOH) up to 500 K. Eur. J. Mineral., 6(6), 967-983. +# 94pan Pankratz L. B., 1994, Thermodynamic Properties of Carbides, Nitrides, and Other Selected Substances (U. S. Bureau of Mines Bulletin 696, 1994, 957 p). +# 95ant/bid Anthony J.W., Bideaux R.A., Bladh K.W. and Nichols M.C., 1995. Handbook of Mineralogy, Volume II. Silica, Silicates. Mineral Data Publishing, Tucson, 904 pp., 2 vols. +# 95bev/pui Beverskog, B., Puigdomenech, I. (1995) Revised Pourbaix diagrams for iron at 25-300C; Corr. Sci. 38, p. 2121-2135. +# 95bou Bourbon X., 1995. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques. I/II Analyse de bases de donnees. ANDRA Report, C RP O. HEM 95.001. +# 95dac/ben Dachs, E. and Benisek, A., 1995. The stability of annite+quartz: reversed experimental data for the reaction 2 annite+3 quartz=2 sanidine+3 fayalite+2 H2O. Contributions to Mineralogy and Petrology, 121, p. 380-387. +# 95dai/pos Dai, Y., and Post, J. E,. 1995, Crystal structure of hillebrandite: a natural analogue of calcium silicate hydrate (CSH) phases in Portland cement: American Mineralogist, v. 80, p. 841-844. +# 95haa/sho Haas, J.R., Shock, E.L., and Sassani, D.C., 1995, Rare earth elements in hydrothermal systems: Estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare earth elements at high pressures and temperatures: Geochim. Cosmo. Acta, v. 59, no. 21, pp. 4329-4350. +# 95has/cyg Haselton H.T., Cygan G.L. and Jenkins D.M., 1995. Experimental study of muscovite stability in pure H 2 O and 1 molal KCl-HCl solutions. Geochimica et Cosmochimica Acta, 59, p. 429-442 +# 95jem/che Jemal M., Ben Cherifa A., Kattech I. and Ntahomvukiye I., 1995. Standard enthalpies of formation and mixing of hydroxy- and fluorapatites. Thermochimica Acta, 259, p. 13-21 +# 95mar/mac Marani D., Macchi G., and Pagano M., 1995. Lead precipitation in the presence of sulphate and carbonate : testing of thermodynamic predictions. Water Research, 29, p. 1085 1092. +# 95mir/kis Mironova V.E., Kiselev V.P., Egizaryan M.B., Golovnev N.N., Pashkov G.L. (1995) Ion association in aqueous solutions of calcium arsenate. Russ. J. Inorg. Chem., 40, 1690-1691 +# 95par/kho Parker, V.B., Khodakovsky, I.L. (1995) Thermodynamic properties of aqueous ions (2+ et 3+) of iron and the key compouds of iron. J. Phys. Chem. Ref. Data 24 (5) p. 1699-1745. +# 95pok/hel Pokrovskii, V.A., and Helgeson, H.C., 1995, Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system Al2O3-H2O-NaCl: Amer. J. Sci., 295, 1255-1342. +# 95pok/sch Pokrovski G.S., Schott J. and Sergeyev A.S., 1995. Experimental determination of the stability constants of NaSO4minus and NaB (OH)40 in hydrothermal solutions using a new high-temperature sodium-selective glass electrode - Implications for boron isotopic fractionation. Chemical Geology, 124, p. 253-265. +# 95rob/hem Robie R.A., and Hemingway B.S., 1995. Thermodynamic properties of minerals and related substances at 298.15 K and 1 Bar (105 Pascals) pressure and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 pp. +# 95sho Shock, E.L., 1995, Organic acids in hydrothermal solution: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures: Amer. Jour. Science, v. 295, pp. 496-580. +# 95sho/kor Shock, E.L., and Koretsky, C.M., 1995, Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures. Geochim. Cosmo. Acta, 59, pp. 1497-1532. +# 95sil/bid Silva R.J., Bidoglio G., Rand M.H, Robouch P.B., Wanner H., and Puigdomenech I., 1995. Chemical Thermodynamics Vol.2. Chemical Thermodynamics of Americium. NEA, Elsevier. +# 95tro Trotignon L. (1995) Critique et selection de donnees thermodynamiques en vue de modeliser les equilibres mineral-solution. Rapport annuel 1995 SESD95/49 +# 96abar/pal Baron D. and Palmer C. D., 1996a. Solubility of KFe3(CrO4)2(OH)6 at 4-35C. Geochim. Cosmochim. Acta, 60, pp. 3815-3824. +# 96arc Archer D.G., 1996. Thermodynamic Properties of Synthetic Otavite, CdCO3(cr): Enthalpy Increment Measurements from 4.5 K to 350 K. J. Chem. Eng. Data, 41, p. 852 858. +# 96bbar/pal Baron D. and Palmer C. D. (1996b) Solubility of jarosite at 4-35C. Geochim. Cosmochim. Acta 60, 185-195. +# 96bev/pui Beverskog, B., Puigdomenech, I., 1996. Revised pourbaix diagrams for iron at 25-300 C. Corros. Sci. 38, 2121-2135. +# 96bou Bourbon X., 1996. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques (Sodium, Potassium, cesium, Magnesium, Calcium, Strontium, Cobalt, Nickel, Paladium). ANDRA Report, CRP OHEM 96.001. +# 96dia/sch Diakonov, I.I., Schott, J., Martin, F., Harrichourry, J.-C., Escalier, J., 1999. Iron (III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe (OH) 4minus(aq). Geochimica et Cosmochimica Acta 63, 2247-2261. +# 96fal/rea Falck W.E., Read D. and Thomas J.B., 1996. Chemval2: thermodynamic database EUR16897 EN +# 96gal/boll Gal J.Y., Bollingerb J.C., Tolosa H., and Gache N., 1996. Calcium carbonate solubility: a reappraisal of scale formation and inhibition. Talanta, 43, p. 1497 1509. +# 96gem GEMBOCHS, 1996, THERMODYNAMIC DATABASE: thermo.com.V8.R6.full, generated by GEMBOCHS.V2-Jewel.src.R6 03-dec-1996 16:55:04 +# 96hud/str Hudson Lamb D.L., Strydom C.A., and Potgieter J.H., 1996. The thermal dehydration of natural gypsum and pure calcium sulphate dihydrate (gypsum). Thermochimica Acta, 282/283, p. 483 492. +# 96kis/nav Kiseleva I., Navrotsky A., Belitskii I. A., and Fursenko B. A. (1996) Thermochemistry and phase equilibria in calcium zeolites. American Mineralogist 81(5-6), 658-667 +# 96pok/gou Pokrovski G., Gout R., Schott J., Zotov A. and Harrichoury J.C., 1996. Thermodynamic properties and stoichiometry of As (III) hydroxide complexes at hydrothermal conditions. Geochimica et Cosmochimica Acta, 60, 737-749 +# 96rou/hov Roux J. and Hovis G. L., 1996. Thermodynamic mixing models for muscovite-paragonite solutions based on solution calorimetric and phase equilibrium data. Journal of Petrology, 37, p. 1241-1254 +# 96stu/mor Stumm, W., Morgan, J.J., 1996. Aquatic chemistry: chemical equilibria and rates in natural waters. Wiley. +# 96su/har Su, C., and J.B. Harsh. 1996. Influence of soluble aluminosilicate complex formation on imogolite solubility determination. Geochim. Cosmochim. Acta 60:4275-4277. +# 97all/dol Allal K. M., Dolinger J.-C., and Martin G. (1997) Determination of thermodynamical data of calcium hydroxichloride. Revue de l'Institut Francais du Petrole 52(3), 361-368. +# 97apok/hel Pokrovskii V.A., and Helgeson H.C., 1997a. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: the system Al2O3 H2O KOH. Chemical Geology, 137, p. 221 242. +# 97asho/sas Shock, E.L., Sassani, D.C., Willis, M., and Sverjensky, D.A., 1997, Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes: Geochim. Cosmo. Acta, v. 61, no. 5, pp. 907-950. +# 97ben/dia Benezeth P., Diakonov I.I., Pokrovski G.S., Dandurand J.L., Schott J. and Khodakovsky I.L., 1997. Gallium speciation in aqueous solution. Experimental study and modelling: Part 2. Solubility of alpha-GaOOH in acidic solutions from 150 to 250C and hydrolysis constants of gallium (III) to 300oC. Geochim. Cosmochim. Acta, 61, pp. 1345-1357 +# 97bon/hea Bond K. A., Heath T. G. and Tweed C. J., 1997. HATCHES: A Referenced Thermodynamic Database for Chemical Equilibrium Studies. Nirex Report NSS/R379 +# 97bpok/hel Pokrovskii V., and Helgeson H.C., 1997b. Calculation of the standard partial molal thermodynamic properties of KCl0 and activity coefficients of aqueous KC1 at temperatures and pressures to 1000C and 5 kbar. Geochimica et Cosmochimica Acta, 61, p. 2175-2183. +# 97bsho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-426 +# 97coo/alb Coombs, D.S., Alberti, A., Armbruster, T., Artioli, G., Colella, C., Galli, E., Grice, J.D., Liebau, F., Mandarino, J.A., Minato, H., Nickel, E.H., Passaglia, E., Peacor, D.R., Quartieri, S., Rinaldi, R., Ross, M., Sheppard, R.A., Tillmanns, E., Vealini, G., 1997. Recommended nomenclature for zeolite minerals - report of the subcommittee on zeolites of the international mineralogical association, commission on new minerals and mineral names. Canadian Mineralogist, 35, 1571-1606. +# 97cro Cromieres L., 1997. Selection de donnees thermodynamiques le cadmium, le mercure et le bore, et evaluation de leur manche. Technical report Andra C.RP.AMAT.97.043 +# 97csho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266 +# 97dal/sho Dale, J.D., Shock, E.L., MacLeod, G., Aplin, A.C., and Larter, S.R., 1997, Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures: Geochim. Cosmo. Acta, v. 61, no. 19, pp. 4017-4024. +# 97got Gottschalk M. (1997) Internally consistent thermodynamic data set for rock forming minerals in the system SiO2-TiO2-Al2O3-Fe2O3-CaO-MgO-FeO-K2O-Na2O-H2O-CO2: an alternative approach. European Journal of Mineralogy, 9, p. 175-223. +# 97mcc/sho McCollom, T.M., and Shock, E.L., 1997, Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems: Geochim. Cosmo. Acta, v. 61, no. 20, pp. 4375-4391. +# 97pal/wes Palmer D.A., and Wesolowski D.J., 1997. Potentiometric measurements of the first hydrolysis quotient of magnesium(II) to 250C and 5 molal ionic strength. J. Sol. Chem., 26, p. 217-232. +# 97ply/wan Plyasunova, N.V., Wang, M., Zhang, Y., Muhammed, M., 1997. Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions II. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K. Hydrometallurgy 45, 37-51. +# 97rim Rimstidt D.J., 1997. Quartz solubility at low temperatures. Geochimica et Cosmochimica Acta, 61, p. 2553 2558. +# 97sho/sas Shock E.L., Sassani D.C., Willis M., and Sverjensky D.A., 1997. Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochim. Cosmo. Acta, 61, p. 907 950. +# 97smi/mar Smith R. M., Martell A. E., and Motekaitis R. J. (1997) NIST Critically Selected Stability Constants of Metal Complexes Database, Version 4.0. NIST Standard Reference Database 46. U.S. Department of Commerce +# 97sul/sew Suleimenov O.M., and Seward T.M., 1997. A spectrophotometric study of hydrogen sulphide ionisation in aqueous solutions to 350C. Geochimica et Cosmochimica Acta, 61, p. 5187 5198. +# 97sve/sho Sverjensky, D.A., Shock, E.L., and Helgeson, H.C., 1997 Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb: Geochim. Cosmo. Acta, v. 61, No. 7, pp. 1359-1412. +# 97tag/zot Tagirov B. R., Zotov A. V. and Akinfiev N. N., 1997. Experimental study of dissociation of HCl from 350 to 500C and from 500 to 2500 bars: Thermodynamic properties of HCl(aq). Geochimica et Cosmochimica Acta, 61, 4267-4280 +# 97tay Taylor H.F.W. , 1997 Cement Chemistry, 2nd. Ed., Thomas Telford, London. +# 98adia I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. II. Estimation of the surface and bulk thermodynamic properties of ordered and disordered maghemite (gamma-Fe2O3). Eur. J. Mineral., 10(1), 17-29. +# 98arc Archer D.G., 1998. Thermodynamic Properties of Import to Environmental Processes and Remediation. I. Previous Thermodynamic Property Values for Cadmium and Some of Its Compounds. Journal of Physical and Chemical Reference Data, 27, p. 915 +# 98bal/nor Ball J.W. and Nordstrom D.K., 1998. Critical evaluation and selection of standard state thermodynamic properties for chromium metal and its aqueous ions, hydrolysis species, oxides and hydroxides. J. Chem. Eng. Data 43, p. 895-918. +# 98bar/pal Baron D. and Palmer C. D., 1998. Solubility of KFe(CrO4)2-2H2O at 4-75C. Appl. Geochem., 12, pp. 961-973. +# 98bdia I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. III. Surface and bulk thermodynamic properties of lepidocrocite (gamma-FeOOH) to 500 K. Eur. J. Mineral., 10(1), 31-41. +# 98bre/lin Brennan, E.W., Lindsay, W.L. (1998) Reduction and oxidation effect on the solubility and transformation of iron oxides, Soil Sci. Soc. Am. J. 62, 930-937 +# 98cha Chase, M.W.J., 1998. NIST-JANAF Thermochemical Tables, Journal of Physical Chemistry Reference Data, Vol. 9, 4th Edition. National Institute of Standards and Technology, Washington DC, 1951 pp. +# 98cha/kru Chatterjee, N.D., Kruger, R., Haller, G., Olbricht, W., 1998. The Bayesian approach to an internally consistent thermodynamic database: theory, database, and generation of phase diagrams. Contributions to Mineralogy and Petrology 133, 149-168. +# 98fel/dix Felmy A.R., Dixon D.A., Rustad J.R., Mason M.J. and Onishi L.M., 1998. The Hydrolysis and Carbonate Complexation of Strontium and Calcium in Aqueous Electrolytes: Use of Molecular Modeling Calculations in the Development of Aqueous Thermodynamic Models. J. Chem. Thermodynamics, 30, p. 1103-1120 +# 98gam/kon Gamsjager H., Konigsberger E., and Preis W., 1998. Solubilities of metal carbonates. Pure and Appl. Chem., 70, p. 1913 1920. +# 98gla/tyr Glasser, F. P., Tyrer, M., Quillin, K., Ross, D., Pedersen, J., Goldthorpe, K., Bennett, D., and Atkins, M., 1998, The chemistry of blended cements and backfills intended for use in radioactive waste disposal: Research and development Technical Report P98, UK Environment Agency, 332 p. +# 98hol/pow Holland T.J.B., and Powell R., 1998. An internally consistent thermodynamic data set for phases of petrological interest. Journal of Metamorphic Geology, 16, p. 309 343. +# 98kin King D. W. (1998) Role of Carbonate Speciation on the Oxidation Rate of Fe(II) in Aquatic Systems. Environ. Sci. Technol. 32(19), 2997-3003. +# 98mer/roc Mercy M.A., Rock P.A., Casey W.H., and Mokarram M.M., 1998. Gibbs energies of formation for hydrocerussite [Pb(OH)2.(PbCO3)2(s)] and hydrozincite {[Zn(OH)2]3.(ZnCO3)2(s)} at 298 K and 1 bar from electrochemical cell measurements. American Mineralogist, 83, p. 739-745. +# 98ply/zha Plyasunova N. V., Zhang Y., and Muhammed M. (1998) Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions. V. hydrolysis and hydroxo-complexes of Co2+ at 298.15 K. Hydrometallurgy 48(2), 153-169. +# 98pok/sch Pokrovski G.S. and Schott J., 1998. Thermodynamic properties of aqueous Ge(IV) hydroxide complexes from 25 to 350C: Implications for the behavior of germanium and the Ge/Si ratio in hydrothermal fluids. Geochimica et Cosmochimica Acta, 62, 1631-1642 +# 98ras/eva RASMUSSEN G., EVANS B .W. and Kusmmn S.M. (1998): Low-temperature fayalite, greenalite, and minnesotaite from the Overlook gold deposit, Washington: phase relations in the system FeO-SiO2-H2O. Can. Mineral.36, 147-162 +# 98sal/pok Salvi S, Pokrovski G.S. and Schott J. 1998. Experimental investigation of aluminum-silica aqueous complexing at 300C. Chemical Geology, 151, 51-67 +# 98sas/sho Sassani, D.C., and Shock, E.L., Solubility and Transport of Platinum-Group Elements in Supercritical fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266. +# 98sav Savage, D., 1998, Zeolite occurrence, stability and behaviour, in Maqarin, analogue study, Phase III, Smellie, J. A. T., editor, SKB Report TR 98-04, v. 1, p. 281-307. +# 98zie/jon Ziemniak S.E., Jones M.E. and Combs K.E.S. 1998. Solubility and phase behaviour of Cr(III) oxides in alkaline media at elevated temperatures. J. Solution Chemistry, Vol. 27, N1, p.33-66. +# 99aki/zot Akinfiev N. and Zotov A., 1999. Thermodynamic description of equilibria in mixed fluids (H2O-non-polar gas) over a wide range of temperature (25-700C) and pressure (1-5000 bars). Geochimica et Cosmochimica Acta, 63, 2025-2041 +# 99all Allison Geoscience Consultants, Inc., HydroGeoLogic, Inc., 1999, MINTEQA2/PRODEFA2, a geochemical assessment model for environmental systems: User manual supplement for version 4.0., U.S. Environmental Protection Agency, 76 p. +# 99bot/bro Bothe JV, Brown PW (1999) The stabilities of calcium arsenates at 23 C. J Hazard Mater B 69:197-207 +# 99dav/phi Davison W., Phillips N., and Tabner B. J. (1999) Soluble iron sulfide species in natural waters: Reappraisal of their stoichiometry and stability constants. Aquatic Sciences - Research Across Boundaries 61(1), 23-43. +# 99dia/sch Diakonov I.I., Schott J., Martin F., Harrichourry J.C. and Escalier J., 1999. Iron(III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300C in NaOH-NaCl solutions and thermodynamic properties of Fe(OH)4-(aq) - Revised equation od state for the standard partial properties of ions and electrolytes. Geochimica et Cosmochimica Acta, Volume 63, Number 15, August 1999 , pp. 2247-2261(15) +# 99gra Grauer R., 1999. Solubility products of M(II) carbonates. Waste Management laboratory, PSI Bericht Nr. 99-04 January 1999 ISSN 1019-0643. +# 99kon/kon Konigsberger E., Konisberger L.C., and Gamsjager H., 1999. Low temperature thermodynamic model for the system Na2CO3 MgCO3 CaCO3 H2O. Geochimica et Cosmochimica Acta, 63, p. 3105-3119. +# 99lot/och Lothenbach B., Ochs M., Wanner H., and Yui M., 1999. Thermodynamic data for the speciation and solubility of Pd, Pb, Sn, Sb, Nb and Bi in aqueous solution. JNC TN8400 99 011. +# 99par/app Parkhurst D.L., and Appelo C.A.J., 1999. User's guide to Phreeqc (version 2)- a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculation. USGS WRI Report 99-4259, 312 pp. +# 99sav/sav Savenko V. S. and Savenko A. V. (1999) Solubility of cobalt(III) and the stability constant of the hydroxo complex Co(OH)30 in aqueous solution. Geochemistry International 37(4), 385-387. +# 99sch/bar Schoonen M.A.A, and Barnes H.L., 1988. An approximation of the second dissociation constant for H2S. Geochim. Cosmo. Acta, 52, p. 649-654. +# 99sch/nav Schoenitz, M., and Navrotsky, A., 1999, Enthalpy of Formation of Katoite Ca3Al2[(OH)4]3: Energetics of the Hydrogarnet Substitution. American Mineralogist, v. 84, p.389-391 +# 99wan/tes Wang F., and Tessier A., 1999. Cadmium Complexation with Bisulfide. Environ. Sci. Technol., 33, p. 4270 4277. +# 99yun/glu Yungman V.S., and Glusko V.P., 1999. Thermal constants of substances. Wiley, Begell House, New York. +# CODATA87 Garvin D., Parker V.B and White H.J., 1987. CODATA Series on Thermodynamic Properties, Hemisphere, Washington, DC. +# NIST46.4 NIST (1997) Critical stability constants of metal complexes database, NIST Standard Reference Database 46, v4.0. Website: http://www.nist.gov/srd/nist46.htm +# Piantone, pers. Comm.Piantone, pers. Comm., 2005 +# slop98 GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University. +# unp unpublished data +# 18bla/bur Blanc, P., Burnol, A., Marty, N., Hellal, J., Guerin, V., Laperche, V., 2018. Methylmercury complexes: Selection of thermodynamic properties and application to the modelling of a column experiment. Science of The Total Environment 621, 368-375. +# 18las/bla Lassin, A., Blanc, P., 2018. Thermoddem : selection des proprietes thermodynamiques des complexes aqueux et des mineraux porteurs de zinc, p. 42. +# 14aki/tag Akinfiev, N., Tagirov, B., 2014. Zn in hydrothermal systems: thermodynamic description of hydroxide, chloride, and hydrosulfide complexes. Geochemistry International 52, 197-214. +# 12liu/bor Liu, W., Borg, S., Etschmann, B., Mei, Y., Brugger, J., 2012. An XAS study of speciation and thermodynamic properties of aqueous zinc bromide complexes at 25-150 C. Chemical Geology 298, 57-69. +# 13pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Leuz, A.-K., Sjoberg, S., Wanner, H., 2013. Chemical speciation of environmentally significant metals with inorganic ligands. Part 5: The Zn2++ OH-, Cl-, CO32-, SO42-, and PO43-systems (IUPAC Technical Report). Pure and Applied Chemistry 85, 2249-2311. +# 19gai/bla Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Kawaji, H., Olives, J., Montouillout, V., Greneche, J.M., Vieillard, P., Gaucher, E.C., Fialips, C.I., Made, B., 2019. Thermodynamic properties of mixed-layer illite-smectite by calorimetric methods: Acquisition of the enthalpies of mixing of illite and smectite layers. The Journal of Chemical Thermodynamics 138, 78-97. +# 18roo/vie Roosz, C., Vieillard, P., Blanc, P., Gaboreau, S., Gailhanou, H., Braithwaite, D., Montouillout, V., Denoyel, R., Henocq, P., Made, B., 2018. Thermodynamic properties of C-S-H, C-A-S-H and M-S-H phases: Results from direct measurements and predictive modelling. Applied Geochemistry 92, 140-156. +# 19bla/lac Blanc, P., Lach, A., Guignot, S., 2019. Mineralogy and suitability of materials for geopolymer production. Brgm, p. 61. +# 99lan Europe, C.S.G.T., 1999. Thermodynamic Properties of Compounds, NdBr3 to SnBr4. Pure Substances. Part 2 _ Compounds from BeBr_g to ZrCl2_g, 125-150. +# 18sch/kre Scharrer, M., Kreissl, S., Markl, G., 2018. The mineralogical variability of hydrothermal native element bearing arsenide (Ag-Co-Ni-As-Bi ) mineralisations, Geosymposium of Quenstedt-Jahresfeier 2018, Tubingen, Germany + +END diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat new file mode 100644 index 00000000..20f07abd --- /dev/null +++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -0,0 +1,16160 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k 0.000 +# delta_h 0.000 kJ/mol +# +# -analytic + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.57 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.45 +(PuO2)2(OH)2+2 Cl- -0.248 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)2(OH)2+2 ClO4- 0.57 +(UO2)2(OH)2+2 NO3- 0.49 +(UO2)3(CO3)6-6 Na+ 0.37 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag(SeO3)- Na+ -0.024 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(CO3)+ ClO4- 0.17 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(Edta)- Na+ 0.01 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.39 +Am(NO3)+2 Cl- 0.191 +Am(NO3)+2 ClO4- 0.39 +Am(OH)+2 Cl- -0.04 +Am(OH)+2 ClO4- 0.39 +Am(OH)2+ Cl- -0.29 +Am(OH)2+ ClO4- 0.17 +Am(Ox)+ ClO4- 0.08 +Am(Ox)2- Na+ -0.21 +Am(Ox)3-3 Na+ -0.23 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.22 +Am(SO4)2- Na+ -0.05 +Am+3 Cl- 0.23 +Am+3 ClO4- 0.49 +AmCl+2 Cl- 0.191 +AmCl+2 ClO4- 0.39 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.39 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.17 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +B(OH)4- Na+ -0.07 +Ba+2 Cl- 0.07 +Ba+2 ClO4- 0.15 +Ba+2 NO3- -0.28 +Br- Na+ 0.05 +CO3-2 Na+ -0.08 +Ca+2 Cl- 0.14 +Ca+2 ClO4- 0.27 +Ca+2 NO3- 0.02 +Ca4Th(OH)8+4 Cl- -0.01 +Ca4Th(OH)8+4 ClO4- 0.21 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +Cd+2 NO3- 0.09 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.25 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.27 +Cit-3 Na+ -0.076 +Cl- Na+ 0.03 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.39 +Cm(OH)+2 Cl- -0.04 +Cm(OH)+2 ClO4- 0.39 +Cm(OH)2+ Cl- -0.27 +Cm(OH)2+ ClO4- 0.17 +Cm(SO4)2- Na+ -0.05 +Cm+3 Cl- 0.23 +Cm+3 ClO4- 0.49 +CmCO3+ Cl- 0.35 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.39 +CmCl2+ Cl- 0.129 +CmF+2 ClO4- 0.39 +CmF2+ ClO4- 0.17 +CmNO3+2 ClO4- 0.39 +CmSO4+ Cl- 0.157 +CmSO4+ ClO4- 0.22 +Cn- Na+ 0.07 +Co+2 Cl- 0.16 +Co+2 ClO4- 0.34 +Co+2 NO3- 0.14 +Cr+3 Cl- 0.3 +Cr+3 NO3- 0.27 +Cu+ ClO4- 0.11 +Cu+2 Cl- 0.08 +Cu+2 ClO4- 0.32 +Cu+2 NO3- 0.11 +Edta-4 Na+ 0.32 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.17 +Eu(CO3)2- Na+ -0.14 +Eu(CO3)3-3 Na+ -0.23 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.39 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.39 +Eu(OH)+2 Cl- -0.04 +Eu(OH)+2 ClO4- 0.39 +Eu(OH)2+ Cl- -0.29 +Eu(OH)2+ ClO4- 0.17 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.22 +Eu(SO4)2- Na+ -0.05 +Eu+3 Cl- 0.23 +Eu+3 ClO4- 0.49 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.39 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +F- Na+ 0.02 +Fe(OH)+2 Cl- 0.186 +Fe+3 ClO4- 0.56 +Fe+3 NO3- 0.42 +H(Cit)-2 Na+ -0.04 +H(Edta)-3 Na+ -0.1 +H(Ox)- Na+ -0.07 +H(SO4)- Na+ -0.01 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H+ Cl- 0.12 +H+ ClO4- 0.14 +H+ NO3- 0.07 +H2(Cit)- Na+ -0.05 +H2(Edta)-2 Na+ -0.37 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(Edta)- Na+ -0.33 +H3(SiO4)- Na+ -0.08 +H5(Edta)+ Cl- -0.23 +H5(Edta)+ ClO4- -0.23 +H5(Edta)+ NO3- -0.23 +H6(Edta)+2 Cl- -0.2 +H6(Edta)+2 ClO4- -0.2 +H6(Edta)+2 NO3- -0.2 +HCO3- Na+ 0 +HGlu- Na+ -0.07 +HIsa- Na+ -0.07 +HMoO4- Na+ -0.099 +HPO4-2 Na+ -0.15 +Hf(NO3)2+2 ClO4- 0.84 +Hf(OH)+3 ClO4- 0.57 +Hf+4 Cl- 0.89 +Hf+4 ClO4- 0.89 +Hf+4 NO3- 0.89 +HfCl+3 ClO4- 0.87 +HfCl2+2 ClO4- 0.84 +HfF+3 ClO4- 0.63 +HfF2+2 ClO4- 0.47 +HfNO3+3 ClO4- 0.91 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.17 +Ho(CO3)2- Na+ -0.14 +Ho(CO3)3-3 Na+ -0.23 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.39 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.39 +Ho(OH)+2 Cl- -0.04 +Ho(OH)+2 ClO4- 0.39 +Ho(OH)2+ Cl- -0.29 +Ho(OH)2+ ClO4- 0.17 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.22 +Ho(SO4)2- Na+ -0.05 +Ho+3 Cl- 0.23 +Ho+3 ClO4- 0.49 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.39 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.39 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.17 +I- Na+ 0.08 +IO3- Na+ -0.06 +K+ Cl- 0 +K+ NO3- -0.11 +Li+ Cl- 0.1 +Li+ ClO4- 0.15 +Li+ NO3- 0.08 +Mg(Cit)- Na+ 0.03 +Mg(Edta)-2 Na+ -0.01 +Mg(HEdta)- Na+ 0.11 +Mg(Ox)2-2 Na+ -0.15 +Mg+2 Cl- 0.19 +Mg+2 ClO4- 0.33 +Mg+2 NO3- 0.17 +Mn+2 Cl- 0.13 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +NH4+ Cl- -0.01 +NH4+ ClO4- -0.08 +NH4+ NO3- -0.06 +NO3- Na+ -0.04 +Na+ ClO4- 0.01 +Ni(CO3)2-2 Na+ 0.003 +Ni(Cit)- Na+ 0.22 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(NO3)+ ClO4- 0.44 +Ni(OH)+ Cl- -0.01 +Ni(OH)+ ClO4- 0.14 +Ni(OH)3- Na+ 0.88 +Ni(SO4)2-2 Na+ -0.263 +Ni(Scn)+ Cl- 0.11 +Ni(Scn)+ ClO4- 0.31 +Ni(Scn)3- Na+ 0.66 +Ni+2 Cl- 0.17 +Ni+2 ClO4- 0.37 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.08 +NiCl+ Cl- 0.1 +NiCl+ ClO4- 0.47 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.34 +NiHS+ ClO4- -0.85 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.17 +Np(CO3)2- Na+ -0.14 +Np(CO3)3-3 Na+ -0.23 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(NO3)+3 ClO4- 0.71 +Np(OH)+2 Cl- -0.04 +Np(OH)+2 ClO4- 0.39 +Np(OH)+3 Cl- 0.2 +Np(OH)+3 ClO4- 0.5 +Np(OH)2+ Cl- -0.29 +Np(OH)2+ ClO4- 0.17 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.22 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.48 +Np(SO4)2- Na+ -0.05 +Np+3 Cl- 0.23 +Np+3 ClO4- 0.49 +Np+4 Cl- 0.4 +Np+4 ClO4- 0.84 +NpCl+3 ClO4- 0.81 +NpF+3 ClO4- 0.58 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.38 +NpF3+ Cl- 0.1 +NpI+3 ClO4- 0.77 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(Cit)-2 Na+ -0.06 +NpO2(Edta)-3 Na+ 0.2 +NpO2(HEdta)-2 Na+ 0.07 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(NO3)+ Cl- 0.22 +NpO2(NO3)+ ClO4- 0.33 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.06 +NpO2(OH)2- Na+ -0.01 +NpO2(Ox)- Na+ -0.4 +NpO2(Ox)2-3 Na+ -0.3 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +NpO2+ Cl- 0.09 +NpO2+ ClO4- 0.25 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.46 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.5 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.29 +OH- Na+ 0.04 +Ox-2 Na+ -0.08 +PO4-3 Na+ -0.25 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.15 +Pb+2 NO3- -0.2 +PbF+ Cl- 0.14 +Pd(SO4)2-2 Na+ -0.12 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl+ Cl- 0.175 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.17 +Pu(CO3)2- Na+ -0.14 +Pu(CO3)3-3 Na+ -0.23 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.39 +Pu(NO3)+3 ClO4- 0.59 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+2 ClO4- 0.39 +Pu(OH)+3 Cl- 0.2 +Pu(OH)+3 ClO4- 0.5 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+ ClO4- 0.17 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.22 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.36 +Pu(SO4)2- Na+ -0.05 +Pu+3 Cl- 0.23 +Pu+3 ClO4- 0.49 +Pu+4 Cl- 0.37 +Pu+4 ClO4- 0.82 +PuBr+3 Cl- 0.1 +PuBr+3 ClO4- 0.58 +PuCl+3 Cl- 0.1 +PuCl+3 ClO4- 0.85 +PuF+3 Cl- 0.1 +PuF+3 ClO4- 0.56 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.36 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.39 +PuI+3 Cl- 0.1 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(OH)+ Cl- -0.003 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.24 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.46 +PuO2CO3- Na+ -0.18 +PuO2Cl+ Cl- 0.318 +PuO2Cl+ ClO4- 0.5 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.29 +PuO2F3- Na+ 0 +PuO2NO3+ Cl- 0.22 +PuO2NO3+ ClO4- 0.33 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O8(OH)4-4 Na+ -0.26 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.17 +Sm(CO3)2- Na+ -0.14 +Sm(CO3)3-3 Na+ -0.23 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.39 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.39 +Sm(OH)+2 Cl- -0.04 +Sm(OH)+2 ClO4- 0.39 +Sm(OH)2+ Cl- -0.29 +Sm(OH)2+ ClO4- 0.17 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.22 +Sm(SO4)2- Na+ -0.05 +Sm+3 Cl- 0.23 +Sm+3 ClO4- 0.49 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.39 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.39 +Sn(OH)+ ClO4- -0.07 +Sn(OH)3- Na+ 0.22 +Sn+2 Cl- 0.14 +Sn+2 ClO4- 0.19 +Sn+4 ClO4- 0.7 +Sn3(OH)4+2 ClO4- -0.02 +SnBr+ ClO4- 0.15 +SnBr3- Na+ 0.16 +SnCl+ ClO4- 0.08 +SnCl3- Na+ 0.04 +SnF+ ClO4- 0.14 +Th(CO3)5-6 Na+ -0.3 +Th(H2PO4)+3 ClO4- 0.5 +Th(H2PO4)2+2 ClO4- 0.4 +Th(H3PO4)(H2PO4)+3 ClO4- 0.5 +Th(H3PO4)+4 ClO4- 0.7 +Th(NO3)+3 ClO4- 0.56 +Th(NO3)+3 NO3- 0.56 +Th(NO3)2+2 ClO4- 0.43 +Th(NO3)2+2 NO3- 0.43 +Th(OH)(CO3)4-5 Na+ -0.22 +Th(OH)+3 Cl- 0.19 +Th(OH)+3 ClO4- 0.48 +Th(OH)+3 NO3- 0.2 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)2+2 Cl- 0.13 +Th(OH)2+2 ClO4- 0.33 +Th(OH)2+2 NO3- 0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)3+ Cl- 0.06 +Th(OH)3+ ClO4- 0.15 +Th(OH)3+ NO3- 0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +Th(SO4)+2 Cl- 0.14 +Th(SO4)+2 ClO4- 0.3 +Th(SO4)3-2 Na+ -0.091 +Th+4 Cl- 0.25 +Th+4 ClO4- 0.7 +Th+4 NO3- 0.31 +Th2(OH)2+6 Cl- 0.4 +Th2(OH)2+6 ClO4- 1.22 +Th2(OH)2+6 NO3- 0.69 +Th2(OH)3+5 Cl- 0.29 +Th2(OH)3+5 ClO4- 0.91 +Th2(OH)3+5 NO3- 0.69 +Th4(OH)12+4 Cl- 0.25 +Th4(OH)12+4 ClO4- 0.56 +Th4(OH)12+4 NO3- 0.42 +Th4(OH)8+8 Cl- 0.7 +Th4(OH)8+8 ClO4- 1.69 +Th4(OH)8+8 NO3- 1.59 +Th6(OH)14+10 Cl- 0.83 +Th6(OH)14+10 ClO4- 2.2 +Th6(OH)14+10 NO3- 2.9 +Th6(OH)15+9 Cl- 0.72 +Th6(OH)15+9 ClO4- 1.85 +Th6(OH)15+9 NO3- 2.2 +ThCl+3 Cl- 0.62 +ThCl+3 ClO4- 0.62 +ThF+3 ClO4- 0.48 +ThF+3 NO3- 0.25 +ThF2+2 ClO4- 0.3 +ThF2+2 NO3- 0.15 +ThF3+ ClO4- 0.1 +ThF3+ NO3- 0 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +U(NO3)+3 ClO4- 0.62 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.49 +U(OH)+3 Cl- 0.2 +U(OH)+3 ClO4- 0.48 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.3 +U+3 Cl- 0.23 +U+3 ClO4- 0.49 +U+4 Cl- 0.36 +U+4 ClO4- 0.76 +UBr+3 ClO4- 0.52 +UCl+3 Cl- 0.1 +UCl+3 ClO4- 0.5 +UF+3 Cl- 0.1 +UF+3 ClO4- 0.48 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.3 +UF3+ Cl- 0.1 +UF3+ ClO4- 0.1 +UI+3 ClO4- 0.55 +UI+3 NO3- 0.56 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(Cit)- Na+ -0.11 +UO2(NO3)+ Cl- 0.22 +UO2(NO3)+ ClO4- 0.33 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.06 +UO2(OH)+ NO3- 0.51 +UO2(OH)3- Na+ -0.09 +UO2(Ox)2-2 Na+ -0.18 +UO2(Ox)3-4 Na+ -0.01 +UO2(SO4)2-2 Na+ -0.12 +UO2+ Cl- 0.18 +UO2+ ClO4- 0.26 +UO2+2 Cl- 0.21 +UO2+2 ClO4- 0.46 +UO2+2 NO3- 0.24 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.24 +UO2Cl+ Cl- 0.22 +UO2Cl+ ClO4- 0.33 +UO2F+ Cl- 0.04 +UO2F+ ClO4- 0.28 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.33 +Zn+2 NO3- 0.16 +Zr(CO3)4-4 Na+ -0.09 +Zr(NO3)2+2 ClO4- 0.84 +Zr(OH)+3 ClO4- 0.57 +Zr(OH)2+2 ClO4- 0.62 +Zr(OH)6-2 Na+ -0.1 +Zr+4 Cl- 0.89 +Zr+4 ClO4- 0.89 +Zr+4 NO3- 0.89 +Zr4(OH)15+ ClO4- 0.09 +ZrCl+3 ClO4- 0.87 +ZrCl2+2 ClO4- 0.84 +ZrF+3 ClO4- 0.63 +ZrF2+2 ClO4- 0.47 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 +ZrNO3+3 ClO4- 0.88 + + + +SOLUTION_SPECIES + +1.000H2O = H2O + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 1.000e- = Am+2 + log_k -38.880 #95SIL/BID + delta_h 262.076 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 7.03368E+0 0E+0 -1.36892E+4 0E+0 0E+0 + +1.000Am+3 - 1.000e- = Am+4 + log_k -44.210 + delta_h 210.700 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -7.297E+0 0E+0 -1.10056E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 2.000e- + 2.000H2O = AmO2+ + log_k -58.370 + delta_h 384.100 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 8.92133E+0 0E+0 -2.00629E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 3.000e- + 2.000H2O = AmO2+2 + log_k -85.350 + delta_h 537.600 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic 8.83334E+0 0E+0 -2.80808E+4 0E+0 0E+0 + +10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O = CH4 + log_k 37.930 + delta_h -270.166 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic -9.40098E+0 0E+0 1.41117E+4 0E+0 0E+0 + +8.000H+ + 4.000e- + 1.000CrO4-2 - 4.000H2O = Cr+2 + log_k 67.220 #04CHI + delta_h -421.933 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic -6.69938E+0 0E+0 2.20391E+4 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000CrO4-2 - 4.000H2O = Cr+3 + log_k 73.620 + delta_h -504.820 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -1.48205E+1 0E+0 2.63685E+4 0E+0 0E+0 + +1.000Cu+2 + 1.000e- = Cu+ + log_k 2.640 + delta_h 6.770 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 3.82605E+0 0E+0 -3.53621E+2 0E+0 0E+0 + +1.000Eu+3 + 1.000e- = Eu+2 + log_k -5.970 + delta_h 77.723 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 7.64647E+0 0E+0 -4.05975E+3 0E+0 0E+0 + +1.000Fe+2 - 1.000e- = Fe+3 + log_k -13.010 + delta_h 41.000 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -5.82712E+0 0E+0 -2.14158E+3 0E+0 0E+0 + +2.000H+ + 2.000e- = H2 + log_k -3.080 + delta_h -4.200 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic -3.81581E+0 0E+0 2.19381E+2 0E+0 0E+0 + +5.000H+ + 2.000e- + 1.000AsO4-3 - 1.000H2O = H3(AsO3) + log_k 40.020 + delta_h -139.890 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 1.55124E+1 0E+0 7.30695E+3 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SO4-2 - 4.000H2O = HS- + log_k 33.690 + delta_h -250.280 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic -1.01571E+1 0E+0 1.3073E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SeO4-2 - 4.000H2O = HSe- + log_k 81.570 + delta_h -525.520 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic -1.0497E+1 0E+0 2.74498E+4 0E+0 0E+0 + +- 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = IO3- + log_k -111.560 + delta_h 694.570 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic 1.01233E+1 0E+0 -3.62799E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000NO3- - 3.000H2O = NH3 + log_k 109.900 + delta_h -731.810 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic -1.83074E+1 0E+0 3.8225E+4 0E+0 0E+0 + +1.000Np+4 + 1.000e- = Np+3 + log_k 3.590 + delta_h 28.838 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 8.64219E+0 0E+0 -1.50631E+3 0E+0 0E+0 + +1.000NpO2+ + 4.000H+ + 1.000e- - 2.000H2O = Np+4 + log_k 10.320 + delta_h -149.501 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.58714E+1 0E+0 7.80897E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000e- = NpO2+ + log_k 19.590 + delta_h -117.448 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic -9.85976E-1 0E+0 6.13473E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 4.000H+ - 1.000e- + 1.000Pa+4 + 2.000H2O = PaO2+ + log_k 4.220 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000e- = Pu+3 + log_k 17.690 + delta_h -51.895 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 8.5984E+0 0E+0 2.71066E+3 0E+0 0E+0 + +1.000PuO2+ + 4.000H+ + 1.000e- - 2.000H2O = Pu+4 + log_k 17.450 + delta_h -201.428 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.78386E+1 0E+0 1.05213E+4 0E+0 0E+0 + +1.000PuO2+2 + 1.000e- = PuO2+ + log_k 15.820 + delta_h -88.091 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.87142E-1 0E+0 4.60131E+3 0E+0 0E+0 + +10.000H+ + 8.000e- + 2.000SO4-2 - 5.000H2O = S2O3-2 + log_k 38.570 + delta_h -262.756 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic -7.46281E+0 0E+0 1.37247E+4 0E+0 0E+0 + +8.000H+ + 6.000e- + 2.000SO4-2 - 4.000H2O = S2O4-2 + log_k 10.700 + delta_h -78.140 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic -2.98952E+0 0E+0 4.08153E+3 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SO4-2 - 1.000H2O = SO3-2 + log_k -3.620 + delta_h -7.550 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic -4.9427E+0 0E+0 3.94363E+2 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000Sb(OH)3 + 2.000H2O = Sb(OH)5 + log_k -21.740 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.174E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SeO4-2 - 1.000H2O = SeO3-2 + log_k 28.040 #05OLI/NOL + delta_h -189.490 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic -5.15717E+0 0E+0 9.89774E+3 0E+0 0E+0 + +1.000Sn+2 - 2.000e- = Sn+4 + log_k -12.980 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -21.894 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -1.68157E+1 0E+0 1.1436E+3 0E+0 0E+0 + +1.000TcO(OH)2 - 4.000H+ - 3.000e- + 1.000H2O = TcO4- + log_k -29.430 + delta_h 305.688 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 2.41242E+1 0E+0 -1.59672E+4 0E+0 0E+0 + +1.000e- + 1.000TcO4- = TcO4-2 + log_k -10.800 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000e- = U+3 + log_k -9.350 #92GRE/FUG + delta_h 102.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 8.53713E+0 0E+0 -5.33305E+3 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000e- - 2.000H2O = U+4 + log_k 9.040 #92GRE/FUG + delta_h -143.860 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.61632E+1 0E+0 7.51432E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000e- = UO2+ + log_k 1.480 + delta_h -6.127 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 4.06597E-1 0E+0 3.20035E+2 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Ag(SeCn)3-2 + log_k 52.930 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.293E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 - 1.000e- + 5.000CO3-2 = Am(CO3)5-6 + log_k -5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O = CO + log_k 11.600 + delta_h -17.390 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 8.55341E+0 0E+0 9.08342E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Cd(SeCn)+ + log_k 15.270 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.527E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Cd(SeCn)2 + log_k 29.390 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.939E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Cd(SeCn)3- + log_k 42.890 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.289E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ - 8.000e- + 4.000Cn- + 4.000HSe- = Cd(SeCn)4-2 + log_k 56.710 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.671E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- = Cl2 + log_k -47.210 + delta_h 310.760 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 7.23274E+0 0E+0 -1.62321E+4 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000Cl- + 4.000H2O = ClO4- + log_k -187.790 + delta_h 1182.300 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic 1.93398E+1 0E+0 -6.17557E+4 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Co(SeCn)+ + log_k 14.530 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.453E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000SO4-2 + 1.000H2O = HSO5- + log_k -60.210 + delta_h 419.540 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 1.32901E+1 0E+0 -2.19141E+4 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000e- + 3.000I- = I3- + log_k -18.170 + delta_h 118.877 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic 2.65633E+0 0E+0 -6.20937E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- + 1.000I- = ICl2- + log_k -26.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000I- + 1.000H2O = IO- + log_k -44.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+1 0E+0 0E+0 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000I- + 4.000H2O = IO4- + log_k -164.980 + delta_h 1048.639 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic 1.87334E+1 0E+0 -5.47741E+4 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 1.000e- = Mn+3 + log_k -25.510 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.551E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 5.000e- + 4.000H2O = MnO4- + log_k -127.810 + delta_h 822.710 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.63224E+1 0E+0 -4.29731E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 4.000e- + 4.000H2O = MnO4-2 + log_k -118.430 + delta_h 711.416 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic 6.20455E+0 0E+0 -3.71598E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 3.000e- + 4.000H2O = MnO4-3 + log_k -113.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+2 0E+0 0E+0 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000MoO4-2 - 4.000H2O = Mo+3 + log_k 21.760 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.176E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Ni(SeCn)+ + log_k 14.800 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Ni(SeCn)2 + log_k 28.290 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.829E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HS- = S2-2 + log_k -10.540 + delta_h 67.640 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic 1.31E+0 0E+0 -3.53308E+3 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +- 2.000e- + 2.000SO4-2 = S2O8-2 + log_k -65.380 + delta_h 473.980 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.76576E+1 0E+0 -2.47577E+4 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HS- = S3-2 + log_k -6.510 + delta_h 74.840 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic 6.60139E+0 0E+0 -3.90916E+3 0E+0 0E+0 + +6.000H+ + 2.000e- + 3.000SO3-2 - 3.000H2O = S3O6-2 + log_k 36.820 + delta_h -131.646 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.37566E+1 0E+0 6.87634E+3 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HS- = S4-2 + log_k -3.580 + delta_h 88.210 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic 1.18737E+1 0E+0 -4.60752E+3 0E+0 0E+0 + +12.000H+ + 6.000e- + 4.000SO3-2 - 6.000H2O = S4O6-2 + log_k 90.800 + delta_h -414.978 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 1.80991E+1 0E+0 2.16758E+4 0E+0 0E+0 + +- 5.000H+ - 8.000e- + 5.000HS- = S5-2 + log_k -0.870 + delta_h 102.840 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic 1.71468E+1 0E+0 -5.3717E+3 0E+0 0E+0 + +18.000H+ + 10.000e- + 5.000SO3-2 - 9.000H2O = S5O6-2 + log_k 115.390 + delta_h -592.874 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 1.15231E+1 0E+0 3.09679E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HSe- = Se2-2 + log_k -4.500 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HSe- = Se3-2 + log_k 5.240 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HSe- = Se4-2 + log_k 13.380 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.338E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = SeCn- + log_k 13.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.303E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 - 12.000H+ - 12.000e- + 2.000I- + 6.000H2O = UO2(IO3)2 + log_k -219.540 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1954E+2 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Br- + 3.000H2O = UO2BrO3+ + log_k -145.540 #92GRE/FUG + delta_h 912.300 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic 1.42879E+1 0E+0 -4.76527E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Cl- + 3.000H2O = UO2ClO3+ + log_k -145.740 #92GRE/FUG + delta_h 916.670 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic 1.48535E+1 0E+0 -4.78809E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = UO2IO3+ + log_k -109.560 #92GRE/FUG + delta_h 704.370 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic 1.38401E+1 0E+0 -3.67918E+4 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Zn(SeCn)+ + log_k 14.240 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Zn(SeCn)2 + log_k 27.730 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.773E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- + log_k -27.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.703E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 1.000e- + log_k -13.510 + delta_h 105.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 5.02359E+0 0E+0 -5.52579E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 3.000e- + log_k 85.430 + delta_h -538.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -8.89349E+0 0E+0 2.81225E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 5.000H+ - 1.000e- + 2.000H2(PO4)- + 1.000H2O + log_k -15.880 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.588E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 3.000e- + log_k 104.890 + delta_h -616.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -3.15104E+0 0E+0 3.22124E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 4.000H+ + 1.000Am+3 - 1.000e- + 2.000H2O + log_k 34.210 + delta_h -256.160 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -1.06672E+1 0E+0 1.33801E+4 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 8.000H+ + 5.000e- + 1.000AsO4-3 - 4.000H2O + log_k -52.590 + delta_h 255.180 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -7.88445E+0 0E+0 -1.3329E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 4.000H+ + 3.000e- + 1.000B(OH)4- - 4.000H2O + log_k 35.930 + delta_h -201.796 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.7691E-1 0E+0 1.05405E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 2.000e- + log_k 97.700 + delta_h -534.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 4.0072E+0 0E+0 2.79345E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = - 2.000e- + 2.000Br- + log_k 36.390 + delta_h -242.820 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.15018E+0 0E+0 1.26834E+4 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 6.000H+ + 4.000e- + 1.000CO3-2 - 3.000H2O + log_k -32.150 + delta_h 182.260 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.19466E-1 0E+0 -9.52009E+3 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 2.000e- + log_k 96.850 + delta_h -543.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.72062E+0 0E+0 2.83628E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 12.000H+ - 4.000e- + 3.000H4(SiO4) + 1.000Zr+4 + log_k -68.270 + delta_h 204.918 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -3.237E+1 0E+0 -1.07036E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -19.980 + delta_h 60.700 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -9.34583E+0 0E+0 -3.17058E+3 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- + log_k -31.750 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.175E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 2.000e- + log_k 13.620 + delta_h -75.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.19406E-1 0E+0 3.96557E+3 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 3.000e- + 1.000Cm+3 + log_k 104.310 + delta_h -615.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -3.43322E+0 0E+0 3.21236E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 2.000e- + log_k 9.740 + delta_h -57.600 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -3.51072E-1 0E+0 3.00865E+3 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 1.000H+ - 0.320e- + 1.000HSe- + log_k -9.300 + delta_h 21.316 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -5.5656E+0 0E+0 -1.11341E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 54.860 + delta_h -397.320 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -1.47474E+1 0E+0 2.07534E+4 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -23.090 + delta_h 76.500 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -9.68779E+0 0E+0 -3.99587E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 8.000H+ + 6.000e- + 1.000CrO4-2 - 4.000H2O + log_k -39.310 + delta_h 264.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic 6.99681E+0 0E+0 -1.38064E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 4.000H+ + 2.000e- + 1.000CrO4-2 - 2.000H2O + log_k -51.680 + delta_h 290.560 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -7.76148E-1 0E+0 -1.5177E+4 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 1.000e- + log_k 51.060 + delta_h -258.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.86041E+0 0E+0 1.34763E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 2.000e- + log_k -11.390 + delta_h 64.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.00248E-2 0E+0 -3.38996E+3 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 3.000e- + log_k 100.640 + delta_h -605.325 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.40823E+0 0E+0 3.16183E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 8.000H+ + 1.000e- + 4.000H2O + log_k 93.020 + delta_h -688.765 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -2.76463E+1 0E+0 3.59766E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 1.000e- + 2.000Cl- + log_k 11.220 #95SPA/BRU + delta_h -115.485 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -9.01207E+0 0E+0 6.03219E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 2.000H+ + 1.000e- + 1.000H2O + log_k 44.770 + delta_h -300.012 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -7.78977E+0 0E+0 1.56707E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000e- + 1.000SO4-2 + log_k -2.520 #95SPA/BRU + delta_h -92.864 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -1.87891E+1 0E+0 4.85062E+3 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 2.000e- + log_k 15.860 + delta_h -90.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 9.27E-2 0E+0 4.70102E+3 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.000H+ + 0.080e- + 1.000HSe- + log_k -3.400 + delta_h -9.700 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.09936E+0 0E+0 5.06666E+2 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 4.000H+ - 2.000e- + 4.000HSe- + log_k -25.590 + delta_h 22.200 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -2.17007E+1 0E+0 -1.15959E+3 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 8.000H+ - 2.000e- + 8.000HSe- + log_k -35.590 + delta_h -52.100 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -4.47175E+1 0E+0 2.72137E+3 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -17.120 + delta_h 47.300 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -8.83341E+0 0E+0 -2.47065E+3 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 61.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.132E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 2.000H+ + 2.000e- + 2.000HS- + log_k -17.230 + delta_h 19.564 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.38025E+1 0E+0 -1.0219E+3 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 4.000e- + 1.000Hf+4 + log_k 97.200 + delta_h -628.910 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.29801E+1 0E+0 3.28502E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 3.000e- + log_k 118.310 + delta_h -707.042 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.55826E+0 0E+0 3.69313E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = - 2.000e- + 2.000I- + log_k 18.120 + delta_h -113.560 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.77483E+0 0E+0 5.93164E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 1.000e- + log_k 49.490 + delta_h -252.140 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.31703E+0 0E+0 1.31702E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000e- + 1.000Li+ + log_k 51.320 + delta_h -278.470 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.53422E+0 0E+0 1.45455E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -42.760 + delta_h 136.500 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.88463E+1 0E+0 -7.12988E+3 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 3.000H+ - 1.000e- + 2.000H2O + log_k 25.270 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.527E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 2.000e- + log_k 79.780 + delta_h -467.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.03477E+0 0E+0 2.43931E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 73.530 + delta_h -421.874 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic -3.79044E-1 0E+0 2.2036E+4 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 2.000e- + log_k 39.990 + delta_h -220.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic 1.30756E+0 0E+0 1.15332E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 42.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.2E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -8.120 + delta_h -11.700 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -1.01697E+1 0E+0 6.11133E+2 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 8.000H+ + 6.000e- + 1.000MoO4-2 - 4.000H2O + log_k -19.580 + delta_h 146.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 6.05413E+0 0E+0 -7.64281E+3 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 8.000H+ + 2.000e- + 3.000MoO4-2 - 4.000H2O + log_k -63.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 4.000H+ + 2.000e- + 1.000MoO4-2 - 2.000H2O + log_k -29.880 + delta_h 162.510 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -1.40951E+0 0E+0 -8.48848E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 6.000H+ + 2.000e- + 2.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -69.910 + delta_h 385.522 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -2.36954E+0 0E+0 -2.01372E+4 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 1.000e- + log_k 45.890 + delta_h -240.340 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 3.7843E+0 0E+0 1.25538E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 6.000H+ + 1.000Nb(OH)6- + 5.000e- - 6.000H2O + log_k 41.820 + delta_h -210.685 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 4.90963E+0 0E+0 1.10048E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 2.000e- + log_k 8.020 + delta_h -55.012 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -1.61767E+0 0E+0 2.87347E+3 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 1.000H+ - 0.240e- + 1.000HSe- + log_k -12.760 + delta_h 35.689 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -6.50756E+0 0E+0 -1.86416E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 64.000H+ + 62.000e- + 8.000AsO4-3 - 32.000H2O + log_k -457.930 + delta_h 2179.308 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -7.61322E+1 0E+0 -1.13833E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 4.000H+ + 4.000e- + 2.000AsO4-3 - 2.000H2O + log_k -51.480 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.148E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 65.500 + delta_h -489.045 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -2.01769E+1 0E+0 2.55446E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 + 16.000H+ + 20.000e- + 2.000AsO4-3 - 8.000H2O + log_k -106.730 + delta_h 479.960 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -2.26447E+1 0E+0 -2.507E+4 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 8.000H+ + 7.000e- + 1.000AsO4-3 - 4.000H2O + log_k -56.240 + delta_h 270.988 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -8.76501E+0 0E+0 -1.41547E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -26.900 + delta_h 89.088 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -1.12925E+1 0E+0 -4.65338E+3 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 3.000e- + log_k 89.850 + delta_h -527.184 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.50854E+0 0E+0 2.75367E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 13.000H+ + 4.000e- + 3.000HS- + 2.000AsO4-3 - 8.000H2O + log_k -127.460 + delta_h 552.680 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -3.06348E+1 0E+0 -2.88684E+4 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 6.000H+ + 5.000e- + 1.000H2(PO4)- - 4.000H2O + log_k 33.040 + delta_h -159.280 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.13538E+0 0E+0 8.31976E+3 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 4.000e- + 1.000Pa+4 + log_k 98.750 + delta_h -620.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -9.86918E+0 0E+0 3.23848E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 2.000e- + log_k 4.250 + delta_h 0.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.41118E+0 0E+0 -4.80549E+1 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 2.000e- + log_k -33.030 + delta_h 189.889 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic 2.37076E-1 0E+0 -9.91858E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 49.600 + delta_h -296.270 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic -2.3042E+0 0E+0 1.54752E+4 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -39.270 + delta_h 96.116 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -2.24312E+1 0E+0 -5.02048E+3 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 3.000e- + log_k 101.430 + delta_h -591.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.24701E+0 0E+0 3.09113E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -44.420 + delta_h 244.804 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -1.53224E+0 0E+0 -1.2787E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -15.790 + delta_h 45.050 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -7.89759E+0 0E+0 -2.35312E+3 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 1.000H+ - 0.260e- + 1.000HS- + log_k -5.670 + delta_h 2.900 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -5.16194E+0 0E+0 -1.51477E+2 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 2.000e- + log_k 98.440 + delta_h -528.025 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 5.93413E+0 0E+0 2.75806E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000e- + 1.000Rb+ + log_k 49.760 + delta_h -251.120 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.76573E+0 0E+0 1.31169E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 7.000H+ + 3.000e- + 1.000HS- + 1.000AsO4-3 - 4.000H2O + log_k -67.060 + delta_h 310.285 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -1.27005E+1 0E+0 -1.62073E+4 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = - 1.000H+ - 2.000e- + 1.000HS- + log_k -2.140 + delta_h -16.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.99563E+0 0E+0 8.51407E+2 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 3.000H+ + 3.000e- + 1.000Sb(OH)3 - 3.000H2O + log_k -11.670 + delta_h 83.597 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic 2.97554E+0 0E+0 -4.36657E+3 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = - 1.000H+ - 2.000e- + 1.000HSe- + log_k -7.620 + delta_h 14.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -5.11475E+0 0E+0 -7.4694E+2 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 1.000H+ + 2.000e- + 1.000HSe- + log_k 37.340 + delta_h -304.900 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -1.60761E+1 0E+0 1.5926E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 4.000H+ + 4.000e- + 1.000H4(SiO4) - 4.000H2O + log_k 63.190 + delta_h -317.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 7.50095E+0 0E+0 1.66037E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 3.000e- + log_k 116.620 + delta_h -691.198 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -4.47251E+0 0E+0 3.61037E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.820 + delta_h -7.637 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic 3.48206E+0 0E+0 3.98908E+2 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.800 + delta_h -9.617 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.11518E+0 0E+0 5.0233E+2 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -30.790 + delta_h 133.883 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -7.33474E+0 0E+0 -6.99319E+3 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 2.000e- + log_k 98.790 + delta_h -550.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 2.2766E+0 0E+0 2.87755E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 + 4.000H+ + 4.000e- - 3.000H2O + log_k -25.080 + delta_h 108.232 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -6.1186E+0 0E+0 -5.65334E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 4.000e- + log_k 123.470 + delta_h -768.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -1.12003E+1 0E+0 4.01519E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 4.000e- + log_k 92.830 + delta_h -591.200 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -1.07436E+1 0E+0 3.08805E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 44.000H+ + 38.000e- + 4.000AsO4-3 - 22.000H2O + log_k -86.090 + delta_h 398.700 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.62409E+1 0E+0 -2.08255E+4 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -10.460 + delta_h 42.140 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.0774E+0 0E+0 -2.20112E+3 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 20.000H+ + 16.000e- + 2.000AsO4-3 - 10.000H2O + log_k -65.680 + delta_h 315.020 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -1.04909E+1 0E+0 -1.64546E+4 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.500H+ - 0.500e- + 2.250H2O + log_k -1.000 + delta_h -106.318 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.96261E+1 0E+0 5.55337E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.680H+ - 0.680e- + 2.340H2O + log_k 0.950 + delta_h -119.042 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.99052E+1 0E+0 6.21799E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 5.340H+ - 1.340e- + 2.670H2O + log_k 7.000 + delta_h -162.766 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -2.15153E+1 0E+0 8.50185E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -17.970 + delta_h 40.388 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -1.08943E+1 0E+0 -2.10961E+3 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 2.000e- + log_k 25.790 + delta_h -153.390 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.08274E+0 0E+0 8.01211E+3 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 4.000e- + 1.000Zr+4 + log_k 92.590 + delta_h -608.500 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -1.40145E+1 0E+0 3.17841E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 3.000e- + 1.000Cl- + 1.000Zr+4 + log_k 69.240 + delta_h -484.380 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -1.56196E+1 0E+0 2.53009E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000e- + 2.000Cl- + 1.000Zr+4 + log_k 51.650 + delta_h -399.860 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -1.84024E+1 0E+0 2.08861E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 1.000e- + 3.000Cl- + 1.000Zr+4 + log_k 40.720 + delta_h -349.640 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.05342E+1 0E+0 1.82629E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000e- + 2.000F- + 1.000Zr+4 + log_k 32.610 + delta_h -323.200 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -2.40121E+1 0E+0 1.68819E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 1.000e- + 3.000F- + 1.000Zr+4 + log_k 2.800 + delta_h -181.550 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -2.90061E+1 0E+0 9.483E+3 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O + log_k -41.050 + delta_h 257.133 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic 3.9977E+0 0E+0 -1.3431E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O + log_k -14.640 + delta_h 6.960 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.34207E+1 0E+0 -3.63546E+2 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = - 2.000e- + 2.000Cl- + log_k 45.980 + delta_h -334.160 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.25622E+1 0E+0 1.74544E+4 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 2.000H+ + 2.000e- + log_k 0.000 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 2.000H+ + 2.000e- + 0.500O2 + log_k -41.500 + delta_h 235.759 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -1.96857E-1 0E+0 -1.23145E+4 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat new file mode 100644 index 00000000..c34f5eee --- /dev/null +++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat @@ -0,0 +1,16160 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k -85.990 +# delta_h 559.526 kJ/mol +# +# -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.57 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.45 +(PuO2)2(OH)2+2 Cl- -0.248 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)2(OH)2+2 ClO4- 0.57 +(UO2)2(OH)2+2 NO3- 0.49 +(UO2)3(CO3)6-6 Na+ 0.37 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag(SeO3)- Na+ -0.024 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(CO3)+ ClO4- 0.17 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(Edta)- Na+ 0.01 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.39 +Am(NO3)+2 Cl- 0.191 +Am(NO3)+2 ClO4- 0.39 +Am(OH)+2 Cl- -0.04 +Am(OH)+2 ClO4- 0.39 +Am(OH)2+ Cl- -0.29 +Am(OH)2+ ClO4- 0.17 +Am(Ox)+ ClO4- 0.08 +Am(Ox)2- Na+ -0.21 +Am(Ox)3-3 Na+ -0.23 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.22 +Am(SO4)2- Na+ -0.05 +Am+3 Cl- 0.23 +Am+3 ClO4- 0.49 +AmCl+2 Cl- 0.191 +AmCl+2 ClO4- 0.39 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.39 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.17 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +B(OH)4- Na+ -0.07 +Ba+2 Cl- 0.07 +Ba+2 ClO4- 0.15 +Ba+2 NO3- -0.28 +Br- Na+ 0.05 +CO3-2 Na+ -0.08 +Ca+2 Cl- 0.14 +Ca+2 ClO4- 0.27 +Ca+2 NO3- 0.02 +Ca4Th(OH)8+4 Cl- -0.01 +Ca4Th(OH)8+4 ClO4- 0.21 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +Cd+2 NO3- 0.09 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.25 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.27 +Cit-3 Na+ -0.076 +Cl- Na+ 0.03 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.39 +Cm(OH)+2 Cl- -0.04 +Cm(OH)+2 ClO4- 0.39 +Cm(OH)2+ Cl- -0.27 +Cm(OH)2+ ClO4- 0.17 +Cm(SO4)2- Na+ -0.05 +Cm+3 Cl- 0.23 +Cm+3 ClO4- 0.49 +CmCO3+ Cl- 0.35 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.39 +CmCl2+ Cl- 0.129 +CmF+2 ClO4- 0.39 +CmF2+ ClO4- 0.17 +CmNO3+2 ClO4- 0.39 +CmSO4+ Cl- 0.157 +CmSO4+ ClO4- 0.22 +Cn- Na+ 0.07 +Co+2 Cl- 0.16 +Co+2 ClO4- 0.34 +Co+2 NO3- 0.14 +Cr+3 Cl- 0.3 +Cr+3 NO3- 0.27 +Cu+ ClO4- 0.11 +Cu+2 Cl- 0.08 +Cu+2 ClO4- 0.32 +Cu+2 NO3- 0.11 +Edta-4 Na+ 0.32 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.17 +Eu(CO3)2- Na+ -0.14 +Eu(CO3)3-3 Na+ -0.23 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.39 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.39 +Eu(OH)+2 Cl- -0.04 +Eu(OH)+2 ClO4- 0.39 +Eu(OH)2+ Cl- -0.29 +Eu(OH)2+ ClO4- 0.17 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.22 +Eu(SO4)2- Na+ -0.05 +Eu+3 Cl- 0.23 +Eu+3 ClO4- 0.49 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.39 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +F- Na+ 0.02 +Fe(OH)+2 Cl- 0.186 +Fe+3 ClO4- 0.56 +Fe+3 NO3- 0.42 +H(Cit)-2 Na+ -0.04 +H(Edta)-3 Na+ -0.1 +H(Ox)- Na+ -0.07 +H(SO4)- Na+ -0.01 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H+ Cl- 0.12 +H+ ClO4- 0.14 +H+ NO3- 0.07 +H2(Cit)- Na+ -0.05 +H2(Edta)-2 Na+ -0.37 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(Edta)- Na+ -0.33 +H3(SiO4)- Na+ -0.08 +H5(Edta)+ Cl- -0.23 +H5(Edta)+ ClO4- -0.23 +H5(Edta)+ NO3- -0.23 +H6(Edta)+2 Cl- -0.2 +H6(Edta)+2 ClO4- -0.2 +H6(Edta)+2 NO3- -0.2 +HCO3- Na+ 0 +HGlu- Na+ -0.07 +HIsa- Na+ -0.07 +HMoO4- Na+ -0.099 +HPO4-2 Na+ -0.15 +Hf(NO3)2+2 ClO4- 0.84 +Hf(OH)+3 ClO4- 0.57 +Hf+4 Cl- 0.89 +Hf+4 ClO4- 0.89 +Hf+4 NO3- 0.89 +HfCl+3 ClO4- 0.87 +HfCl2+2 ClO4- 0.84 +HfF+3 ClO4- 0.63 +HfF2+2 ClO4- 0.47 +HfNO3+3 ClO4- 0.91 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.17 +Ho(CO3)2- Na+ -0.14 +Ho(CO3)3-3 Na+ -0.23 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.39 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.39 +Ho(OH)+2 Cl- -0.04 +Ho(OH)+2 ClO4- 0.39 +Ho(OH)2+ Cl- -0.29 +Ho(OH)2+ ClO4- 0.17 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.22 +Ho(SO4)2- Na+ -0.05 +Ho+3 Cl- 0.23 +Ho+3 ClO4- 0.49 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.39 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.39 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.17 +I- Na+ 0.08 +IO3- Na+ -0.06 +K+ Cl- 0 +K+ NO3- -0.11 +Li+ Cl- 0.1 +Li+ ClO4- 0.15 +Li+ NO3- 0.08 +Mg(Cit)- Na+ 0.03 +Mg(Edta)-2 Na+ -0.01 +Mg(HEdta)- Na+ 0.11 +Mg(Ox)2-2 Na+ -0.15 +Mg+2 Cl- 0.19 +Mg+2 ClO4- 0.33 +Mg+2 NO3- 0.17 +Mn+2 Cl- 0.13 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +NH4+ Cl- -0.01 +NH4+ ClO4- -0.08 +NH4+ NO3- -0.06 +NO3- Na+ -0.04 +Na+ ClO4- 0.01 +Ni(CO3)2-2 Na+ 0.003 +Ni(Cit)- Na+ 0.22 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(NO3)+ ClO4- 0.44 +Ni(OH)+ Cl- -0.01 +Ni(OH)+ ClO4- 0.14 +Ni(OH)3- Na+ 0.88 +Ni(SO4)2-2 Na+ -0.263 +Ni(Scn)+ Cl- 0.11 +Ni(Scn)+ ClO4- 0.31 +Ni(Scn)3- Na+ 0.66 +Ni+2 Cl- 0.17 +Ni+2 ClO4- 0.37 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.08 +NiCl+ Cl- 0.1 +NiCl+ ClO4- 0.47 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.34 +NiHS+ ClO4- -0.85 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.17 +Np(CO3)2- Na+ -0.14 +Np(CO3)3-3 Na+ -0.23 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(NO3)+3 ClO4- 0.71 +Np(OH)+2 Cl- -0.04 +Np(OH)+2 ClO4- 0.39 +Np(OH)+3 Cl- 0.2 +Np(OH)+3 ClO4- 0.5 +Np(OH)2+ Cl- -0.29 +Np(OH)2+ ClO4- 0.17 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.22 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.48 +Np(SO4)2- Na+ -0.05 +Np+3 Cl- 0.23 +Np+3 ClO4- 0.49 +Np+4 Cl- 0.4 +Np+4 ClO4- 0.84 +NpCl+3 ClO4- 0.81 +NpF+3 ClO4- 0.58 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.38 +NpF3+ Cl- 0.1 +NpI+3 ClO4- 0.77 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(Cit)-2 Na+ -0.06 +NpO2(Edta)-3 Na+ 0.2 +NpO2(HEdta)-2 Na+ 0.07 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(NO3)+ Cl- 0.22 +NpO2(NO3)+ ClO4- 0.33 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.06 +NpO2(OH)2- Na+ -0.01 +NpO2(Ox)- Na+ -0.4 +NpO2(Ox)2-3 Na+ -0.3 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +NpO2+ Cl- 0.09 +NpO2+ ClO4- 0.25 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.46 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.5 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.29 +OH- Na+ 0.04 +Ox-2 Na+ -0.08 +PO4-3 Na+ -0.25 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.15 +Pb+2 NO3- -0.2 +PbF+ Cl- 0.14 +Pd(SO4)2-2 Na+ -0.12 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl+ Cl- 0.175 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.17 +Pu(CO3)2- Na+ -0.14 +Pu(CO3)3-3 Na+ -0.23 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.39 +Pu(NO3)+3 ClO4- 0.59 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+2 ClO4- 0.39 +Pu(OH)+3 Cl- 0.2 +Pu(OH)+3 ClO4- 0.5 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+ ClO4- 0.17 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.22 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.36 +Pu(SO4)2- Na+ -0.05 +Pu+3 Cl- 0.23 +Pu+3 ClO4- 0.49 +Pu+4 Cl- 0.37 +Pu+4 ClO4- 0.82 +PuBr+3 Cl- 0.1 +PuBr+3 ClO4- 0.58 +PuCl+3 Cl- 0.1 +PuCl+3 ClO4- 0.85 +PuF+3 Cl- 0.1 +PuF+3 ClO4- 0.56 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.36 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.39 +PuI+3 Cl- 0.1 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(OH)+ Cl- -0.003 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.24 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.46 +PuO2CO3- Na+ -0.18 +PuO2Cl+ Cl- 0.318 +PuO2Cl+ ClO4- 0.5 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.29 +PuO2F3- Na+ 0 +PuO2NO3+ Cl- 0.22 +PuO2NO3+ ClO4- 0.33 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O8(OH)4-4 Na+ -0.26 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.17 +Sm(CO3)2- Na+ -0.14 +Sm(CO3)3-3 Na+ -0.23 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.39 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.39 +Sm(OH)+2 Cl- -0.04 +Sm(OH)+2 ClO4- 0.39 +Sm(OH)2+ Cl- -0.29 +Sm(OH)2+ ClO4- 0.17 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.22 +Sm(SO4)2- Na+ -0.05 +Sm+3 Cl- 0.23 +Sm+3 ClO4- 0.49 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.39 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.39 +Sn(OH)+ ClO4- -0.07 +Sn(OH)3- Na+ 0.22 +Sn+2 Cl- 0.14 +Sn+2 ClO4- 0.19 +Sn+4 ClO4- 0.7 +Sn3(OH)4+2 ClO4- -0.02 +SnBr+ ClO4- 0.15 +SnBr3- Na+ 0.16 +SnCl+ ClO4- 0.08 +SnCl3- Na+ 0.04 +SnF+ ClO4- 0.14 +Th(CO3)5-6 Na+ -0.3 +Th(H2PO4)+3 ClO4- 0.5 +Th(H2PO4)2+2 ClO4- 0.4 +Th(H3PO4)(H2PO4)+3 ClO4- 0.5 +Th(H3PO4)+4 ClO4- 0.7 +Th(NO3)+3 ClO4- 0.56 +Th(NO3)+3 NO3- 0.56 +Th(NO3)2+2 ClO4- 0.43 +Th(NO3)2+2 NO3- 0.43 +Th(OH)(CO3)4-5 Na+ -0.22 +Th(OH)+3 Cl- 0.19 +Th(OH)+3 ClO4- 0.48 +Th(OH)+3 NO3- 0.2 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)2+2 Cl- 0.13 +Th(OH)2+2 ClO4- 0.33 +Th(OH)2+2 NO3- 0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)3+ Cl- 0.06 +Th(OH)3+ ClO4- 0.15 +Th(OH)3+ NO3- 0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +Th(SO4)+2 Cl- 0.14 +Th(SO4)+2 ClO4- 0.3 +Th(SO4)3-2 Na+ -0.091 +Th+4 Cl- 0.25 +Th+4 ClO4- 0.7 +Th+4 NO3- 0.31 +Th2(OH)2+6 Cl- 0.4 +Th2(OH)2+6 ClO4- 1.22 +Th2(OH)2+6 NO3- 0.69 +Th2(OH)3+5 Cl- 0.29 +Th2(OH)3+5 ClO4- 0.91 +Th2(OH)3+5 NO3- 0.69 +Th4(OH)12+4 Cl- 0.25 +Th4(OH)12+4 ClO4- 0.56 +Th4(OH)12+4 NO3- 0.42 +Th4(OH)8+8 Cl- 0.7 +Th4(OH)8+8 ClO4- 1.69 +Th4(OH)8+8 NO3- 1.59 +Th6(OH)14+10 Cl- 0.83 +Th6(OH)14+10 ClO4- 2.2 +Th6(OH)14+10 NO3- 2.9 +Th6(OH)15+9 Cl- 0.72 +Th6(OH)15+9 ClO4- 1.85 +Th6(OH)15+9 NO3- 2.2 +ThCl+3 Cl- 0.62 +ThCl+3 ClO4- 0.62 +ThF+3 ClO4- 0.48 +ThF+3 NO3- 0.25 +ThF2+2 ClO4- 0.3 +ThF2+2 NO3- 0.15 +ThF3+ ClO4- 0.1 +ThF3+ NO3- 0 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +U(NO3)+3 ClO4- 0.62 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.49 +U(OH)+3 Cl- 0.2 +U(OH)+3 ClO4- 0.48 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.3 +U+3 Cl- 0.23 +U+3 ClO4- 0.49 +U+4 Cl- 0.36 +U+4 ClO4- 0.76 +UBr+3 ClO4- 0.52 +UCl+3 Cl- 0.1 +UCl+3 ClO4- 0.5 +UF+3 Cl- 0.1 +UF+3 ClO4- 0.48 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.3 +UF3+ Cl- 0.1 +UF3+ ClO4- 0.1 +UI+3 ClO4- 0.55 +UI+3 NO3- 0.56 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(Cit)- Na+ -0.11 +UO2(NO3)+ Cl- 0.22 +UO2(NO3)+ ClO4- 0.33 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.06 +UO2(OH)+ NO3- 0.51 +UO2(OH)3- Na+ -0.09 +UO2(Ox)2-2 Na+ -0.18 +UO2(Ox)3-4 Na+ -0.01 +UO2(SO4)2-2 Na+ -0.12 +UO2+ Cl- 0.18 +UO2+ ClO4- 0.26 +UO2+2 Cl- 0.21 +UO2+2 ClO4- 0.46 +UO2+2 NO3- 0.24 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.24 +UO2Cl+ Cl- 0.22 +UO2Cl+ ClO4- 0.33 +UO2F+ Cl- 0.04 +UO2F+ ClO4- 0.28 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.33 +Zn+2 NO3- 0.16 +Zr(CO3)4-4 Na+ -0.09 +Zr(NO3)2+2 ClO4- 0.84 +Zr(OH)+3 ClO4- 0.57 +Zr(OH)2+2 ClO4- 0.62 +Zr(OH)6-2 Na+ -0.1 +Zr+4 Cl- 0.89 +Zr+4 ClO4- 0.89 +Zr+4 NO3- 0.89 +Zr4(OH)15+ ClO4- 0.09 +ZrCl+3 ClO4- 0.87 +ZrCl2+2 ClO4- 0.84 +ZrF+3 ClO4- 0.63 +ZrF2+2 ClO4- 0.47 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 +ZrNO3+3 ClO4- 0.88 + + + +SOLUTION_SPECIES + +1.000H2O = H2O + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 + log_k -60.378 #95SIL/BID + delta_h 401.958 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 1.00423E+1 0E+0 -2.09957E+4 0E+0 0E+0 + +1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 + log_k -22.713 + delta_h 70.819 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -1.03056E+1 0E+0 -3.6991E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ + log_k -15.375 + delta_h 104.337 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 2.90403E+0 0E+0 -5.44989E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 + log_k -20.858 + delta_h 117.956 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic -1.92614E-1 0E+0 -6.16124E+3 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 + log_k -134.050 + delta_h 848.886 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic 1.46682E+1 0E+0 -4.43403E+4 0E+0 0E+0 + +4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 + log_k -18.770 #04CHI + delta_h 137.593 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic 5.33522E+0 0E+0 -7.18697E+3 0E+0 0E+0 + +5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 + log_k 9.128 + delta_h -85.176 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -5.79459E+0 0E+0 4.44902E+3 0E+0 0E+0 + +1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ + log_k -18.858 + delta_h 146.652 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 6.8347E+0 0E+0 -7.66013E+3 0E+0 0E+0 + +1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 + log_k -27.468 + delta_h 217.605 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 1.06551E+1 0E+0 -1.13663E+4 0E+0 0E+0 + +1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 + log_k 8.488 + delta_h -98.882 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -8.83577E+0 0E+0 5.16493E+3 0E+0 0E+0 + +1.000H2O - 0.500O2 = H2 + log_k -46.075 + delta_h 275.563 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic 2.20149E+0 0E+0 -1.43936E+4 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) + log_k -2.975 + delta_h 139.873 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 2.15297E+1 0E+0 -7.30606E+3 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 - 2.000O2 = HS- + log_k -138.290 + delta_h 868.772 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic 1.39121E+1 0E+0 -4.53791E+4 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- + log_k -90.410 + delta_h 593.532 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 1.35722E+1 0E+0 -3.10023E+4 0E+0 0E+0 + +1.000I- + 1.500O2 = IO3- + log_k 17.425 + delta_h -144.719 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic -7.92864E+0 0E+0 7.55919E+3 0E+0 0E+0 + +1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 + log_k -62.080 + delta_h 387.242 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic 5.76179E+0 0E+0 -2.0227E+4 0E+0 0E+0 + +1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 + log_k -17.908 + delta_h 168.720 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 1.16508E+1 0E+0 -8.81282E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 + log_k -11.178 + delta_h -9.620 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.28628E+1 0E+0 5.02461E+2 0E+0 0E+0 + +1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ + log_k -1.908 + delta_h 22.434 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic 2.02267E+0 0E+0 -1.17178E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ + log_k 25.718 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.57175E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 + log_k -3.808 + delta_h 87.987 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 1.16071E+1 0E+0 -4.59585E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 + log_k -4.048 + delta_h -61.547 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.483E+1 0E+0 3.21479E+3 0E+0 0E+0 + +1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ + log_k -5.678 + delta_h 51.791 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.39579E+0 0E+0 -2.7052E+3 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 + log_k -133.410 + delta_h 856.296 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic 1.66064E+1 0E+0 -4.47274E+4 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 + log_k -118.285 + delta_h 761.149 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic 1.50624E+1 0E+0 -3.97575E+4 0E+0 0E+0 + +1.000SO4-2 - 0.500O2 = SO3-2 + log_k -46.615 + delta_h 272.213 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic 1.0746E+0 0E+0 -1.42187E+4 0E+0 0E+0 + +1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 + log_k 21.255 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1255E+1 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 - 0.500O2 = SeO3-2 + log_k -14.955 #05OLI/NOL + delta_h 90.273 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic 8.60128E-1 0E+0 -4.71528E+3 0E+0 0E+0 + +1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 + log_k 30.015 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -301.657 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -2.2833E+1 0E+0 1.57566E+4 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- + log_k 35.063 + delta_h -113.957 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 1.50982E+1 0E+0 5.95235E+3 0E+0 0E+0 + +1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 + log_k -32.298 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.22975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 + log_k -30.848 #92GRE/FUG + delta_h 241.982 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 1.15458E+1 0E+0 -1.26396E+4 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 + log_k -33.955 #92GRE/FUG + delta_h 135.903 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.01459E+1 0E+0 -7.0987E+3 0E+0 0E+0 + +1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ + log_k -20.018 + delta_h 133.755 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 3.41525E+0 0E+0 -6.98647E+3 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 + log_k 181.915 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.81915E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 + log_k 16.398 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO + log_k -31.395 + delta_h 262.373 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 1.45707E+1 0E+0 -1.37047E+4 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ + log_k 58.265 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 + log_k 115.380 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1538E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- + log_k 171.875 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71875E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 + log_k 228.690 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2869E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 + log_k -4.215 + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 1.21543E+0 0E+0 -1.61908E+3 0E+0 0E+0 + +1.000Cl- + 2.000O2 = ClO4- + log_k -15.810 + delta_h 63.248 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic -4.72944E+0 0E+0 -3.30367E+3 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ + log_k 57.525 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7525E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- + log_k -17.215 + delta_h 139.777 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 7.27284E+0 0E+0 -7.30105E+3 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- + log_k 24.825 + delta_h -160.886 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic -3.36098E+0 0E+0 8.40365E+3 0E+0 0E+0 + +2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- + log_k 16.195 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 0.500O2 = IO- + log_k -1.005 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.005E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 2.000O2 = IO4- + log_k 7.000 + delta_h -70.413 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic -5.33581E+0 0E+0 3.67792E+3 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 + log_k -4.013 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0125E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- + log_k -20.323 + delta_h 123.303 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.27914E+0 0E+0 -6.44053E+3 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 + log_k -32.440 + delta_h 151.890 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic -5.83005E+0 0E+0 -7.93376E+3 0E+0 0E+0 + +1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 + log_k -48.508 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.85075E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 + log_k -42.733 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.27325E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ + log_k 57.795 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7795E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 + log_k 114.280 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1428E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +2.000HS- - 1.000H2O + 0.500O2 = S2-2 + log_k 32.455 + delta_h -212.123 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic -4.7073E+0 0E+0 1.10799E+4 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 + log_k -22.385 + delta_h 194.217 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.16403E+1 0E+0 -1.01446E+4 0E+0 0E+0 + +1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 + log_k 79.480 + delta_h -484.686 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic -5.43322E+0 0E+0 2.53169E+4 0E+0 0E+0 + +4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 + log_k -6.175 + delta_h 148.117 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.97739E+1 0E+0 -7.73668E+3 0E+0 0E+0 + +2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 + log_k 125.405 + delta_h -751.079 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic -6.1782E+0 0E+0 3.92315E+4 0E+0 0E+0 + +6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 + log_k -38.185 + delta_h 424.311 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 3.6151E+1 0E+0 -2.21633E+4 0E+0 0E+0 + +3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 + log_k 171.110 + delta_h -1016.212 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic -6.92244E+0 0E+0 5.30804E+4 0E+0 0E+0 + +8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 + log_k -99.585 + delta_h 805.941 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 4.16096E+1 0E+0 -4.20972E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 + log_k 38.495 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8495E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 + log_k 91.230 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.123E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 + log_k 142.365 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.42365E+2 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- + log_k 56.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6025E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 + log_k 38.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.843E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ + log_k -16.555 #92GRE/FUG + delta_h 73.011 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic -3.76404E+0 0E+0 -3.81362E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ + log_k -16.755 #92GRE/FUG + delta_h 77.381 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic -3.19845E+0 0E+0 -4.04189E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ + log_k 19.425 #92GRE/FUG + delta_h -134.919 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic -4.21176E+0 0E+0 7.0473E+3 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ + log_k 57.235 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 + log_k 113.720 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1372E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -70.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.0025E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 7.988 + delta_h -34.092 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 2.01493E+0 0E+0 1.78072E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 149.923 + delta_h -958.045 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -1.79194E+1 0E+0 5.00421E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 + log_k -37.378 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.73775E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 169.383 + delta_h -1036.345 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -1.2177E+1 0E+0 5.4132E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 + log_k 12.713 + delta_h -116.279 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -7.65859E+0 0E+0 6.07364E+3 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 + log_k 54.898 + delta_h -444.228 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.29277E+1 0E+0 2.32036E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 + log_k 100.423 + delta_h -621.441 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -8.44904E+0 0E+0 3.24601E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 140.695 + delta_h -814.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.0101E+0 0E+0 4.25475E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = 2.000Br- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -6.605 + delta_h 36.943 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.32874E-1 0E+0 -1.92966E+3 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 + log_k 53.840 + delta_h -377.266 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.22541E+1 0E+0 1.97059E+4 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 139.845 + delta_h -822.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.29668E+0 0E+0 4.29758E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 + log_k -154.260 + delta_h 764.444 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -2.03354E+1 0E+0 -3.99296E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -62.975 + delta_h 340.463 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -3.32853E+0 0E+0 -1.77836E+4 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 + log_k -117.740 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.1774E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 56.615 + delta_h -355.683 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.6979E+0 0E+0 1.85786E+4 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 168.803 + delta_h -1034.645 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -1.24592E+1 0E+0 5.40432E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 52.735 + delta_h -337.363 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -6.36837E+0 0E+0 1.76217E+4 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 + log_k -16.179 + delta_h 66.078 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -4.60283E+0 0E+0 -3.45149E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 11.865 + delta_h -117.557 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -8.73007E+0 0E+0 6.14042E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -66.085 + delta_h 356.263 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -3.67049E+0 0E+0 -1.86089E+4 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 + log_k 89.675 + delta_h -574.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic -1.10551E+1 0E+0 3.00327E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 + log_k -8.685 + delta_h 10.797 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -6.79345E+0 0E+0 -5.63966E+2 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.558 + delta_h -397.882 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.85176E+0 0E+0 2.07828E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 31.605 + delta_h -214.863 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -6.03733E+0 0E+0 1.12231E+4 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.133 + delta_h -1024.970 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.44342E+1 0E+0 5.35378E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 + log_k 114.518 + delta_h -828.647 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -3.06549E+1 0E+0 4.32832E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 + log_k 32.718 #95SPA/BRU + delta_h -255.367 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -1.20207E+1 0E+0 1.33387E+4 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 + log_k 66.268 + delta_h -439.894 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -1.07984E+1 0E+0 2.29772E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 18.978 #95SPA/BRU + delta_h -232.746 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -2.17977E+1 0E+0 1.21571E+4 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 58.855 + delta_h -369.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -5.9246E+0 0E+0 1.9314E+4 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 + log_k -1.680 + delta_h -20.891 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.34006E+0 0E+0 1.09119E+3 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 + log_k -68.585 + delta_h 301.963 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -1.56834E+1 0E+0 -1.57726E+4 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 + log_k -78.585 + delta_h 227.663 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -3.87002E+1 0E+0 -1.18916E+4 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -60.115 + delta_h 327.063 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -2.81611E+0 0E+0 -1.70837E+4 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 18.325 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 + log_k 25.765 + delta_h -260.199 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.98198E+1 0E+0 1.35911E+4 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 183.190 + delta_h -1188.436 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -2.50147E+1 0E+0 6.20762E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 182.803 + delta_h -1126.687 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.45842E+1 0E+0 5.88508E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = 2.000I- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -24.875 + delta_h 166.203 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.24247E+0 0E+0 -8.68137E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 70.988 + delta_h -392.022 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.30838E+0 0E+0 2.04767E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000Li+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.818 + delta_h -418.352 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.74429E-1 0E+0 2.1852E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -85.755 + delta_h 416.263 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.2829E+1 0E+0 -2.17429E+4 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 + log_k 3.773 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7725E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 122.775 + delta_h -746.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -8.05207E+0 0E+0 3.90061E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 30.535 + delta_h -142.111 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic 5.63826E+0 0E+0 7.42296E+3 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 82.985 + delta_h -500.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic -4.70974E+0 0E+0 2.61462E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k -0.995 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.95E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -51.115 + delta_h 268.063 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -4.15245E+0 0E+0 -1.40019E+4 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 + log_k 109.405 + delta_h -692.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.19978E+1 0E+0 3.61962E+4 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -20.565 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.0565E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 + log_k 13.115 + delta_h -117.253 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -7.42681E+0 0E+0 6.12454E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -26.915 + delta_h 105.759 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -8.38685E+0 0E+0 -5.52417E+3 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 67.388 + delta_h -380.222 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 7.7565E-1 0E+0 1.98603E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 + log_k 149.308 + delta_h -910.093 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.01336E+1 0E+0 4.75374E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 51.015 + delta_h -334.775 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -7.63498E+0 0E+0 1.74865E+4 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 + log_k -17.919 + delta_h 69.261 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -5.78549E+0 0E+0 -3.61773E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 + log_k 874.915 + delta_h -6493.345 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -2.62669E+2 0E+0 3.39171E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 + log_k 34.510 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.451E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 22.505 + delta_h -209.282 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -1.41596E+1 0E+0 1.09315E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 + log_k 323.220 + delta_h -2317.670 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -8.28178E+1 0E+0 1.2106E+5 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 + log_k 94.243 + delta_h -708.183 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -2.98256E+1 0E+0 3.69909E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -69.895 + delta_h 368.851 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -5.27517E+0 0E+0 -1.92664E+4 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 154.343 + delta_h -946.829 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.15345E+1 0E+0 4.94562E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 + log_k -41.470 + delta_h -6.846 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -4.26694E+1 0E+0 3.57591E+2 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 + log_k 140.528 + delta_h -858.688 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -9.90787E+0 0E+0 4.48523E+4 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 184.740 + delta_h -1179.526 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -2.19038E+1 0E+0 6.16108E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.245 + delta_h -278.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.60612E+0 0E+0 1.4565E+4 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 9.965 + delta_h -89.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic -5.78023E+0 0E+0 4.69444E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k 6.605 + delta_h -16.507 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic 3.7131E+0 0E+0 8.62219E+2 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -82.265 + delta_h 375.879 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -1.64139E+1 0E+0 -1.96335E+4 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.923 + delta_h -1011.435 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.1273E+1 0E+0 5.28308E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 192.053 + delta_h -1293.893 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -3.46274E+1 0E+0 6.75846E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -58.785 + delta_h 324.813 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -1.88029E+0 0E+0 -1.69661E+4 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 + log_k -11.259 + delta_h 39.269 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -4.37969E+0 0E+0 -2.05117E+3 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.435 + delta_h -807.788 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -8.31751E-2 0E+0 4.21936E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 71.258 + delta_h -391.002 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.75708E+0 0E+0 2.04234E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 + log_k -2.568 + delta_h -109.360 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -2.17264E+1 0E+0 5.71224E+3 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 + log_k -45.135 + delta_h 263.463 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.02167E+0 0E+0 -1.37616E+4 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 + log_k 52.823 + delta_h -336.048 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic -6.05041E+0 0E+0 1.7553E+4 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -50.615 + delta_h 294.063 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 9.02551E-1 0E+0 -1.536E+4 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 + log_k 80.335 + delta_h -584.663 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -2.20934E+1 0E+0 3.0539E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 + log_k 149.180 + delta_h -877.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.53366E+0 0E+0 4.58297E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 181.113 + delta_h -1110.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.34985E+1 0E+0 5.80233E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.815 + delta_h -287.400 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic -2.53524E+0 0E+0 1.50119E+4 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.795 + delta_h -289.380 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.90213E+0 0E+0 1.51153E+4 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -73.785 + delta_h 413.646 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -1.31744E+0 0E+0 -2.16062E+4 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.785 + delta_h -830.663 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -3.7407E+0 0E+0 4.33885E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 + log_k 60.910 + delta_h -451.294 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -1.81532E+1 0E+0 2.35727E+4 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 209.460 + delta_h -1328.226 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.32349E+1 0E+0 6.9378E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.820 + delta_h -1150.726 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.27782E+1 0E+0 6.01065E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 6.000H+ + 4.000AsO4-3 - 3.000H2O - 9.500O2 + log_k 730.815 + delta_h -4916.797 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.3057E+2 0E+0 2.56822E+5 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 226.013 + delta_h -1496.557 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.61726E+1 0E+0 7.81705E+4 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 4.000H+ + 2.000AsO4-3 - 2.000H2O - 4.000O2 + log_k 278.280 + delta_h -1923.084 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -5.86294E+1 0E+0 1.0045E+5 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 + log_k -11.749 + delta_h -36.377 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.81218E+1 0E+0 1.90011E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 + log_k -13.668 + delta_h -23.923 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.78593E+1 0E+0 1.24956E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 + log_k -21.807 + delta_h 24.675 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -1.74837E+1 0E+0 -1.28887E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -60.965 + delta_h 320.151 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -4.87703E+0 0E+0 -1.67226E+4 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 68.785 + delta_h -433.153 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -7.10004E+0 0E+0 2.26251E+4 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.580 + delta_h -1168.026 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -2.60491E+1 0E+0 6.10102E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 133.733 + delta_h -904.025 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -2.46456E+1 0E+0 4.72204E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 94.645 + delta_h -679.623 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -2.44197E+1 0E+0 3.54991E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 62.218 + delta_h -489.522 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.35429E+1 0E+0 2.55695E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 75.605 + delta_h -602.963 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -3.00294E+1 0E+0 3.14949E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 24.298 + delta_h -321.432 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -3.20148E+1 0E+0 1.67895E+4 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 + log_k 130.930 + delta_h -861.919 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic -2.00715E+1 0E+0 4.50211E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 + log_k 28.355 + delta_h -272.803 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.9438E+1 0E+0 1.42495E+4 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 + log_k 2.985 + delta_h -54.397 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.54493E+0 0E+0 2.84135E+3 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 1.000H2O - 0.500O2 + log_k 42.995 + delta_h -279.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.0173E+0 0E+0 1.4613E+4 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 1.000H2O + log_k 1.495 + delta_h -44.004 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -6.21416E+0 0E+0 2.29849E+3 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat new file mode 100644 index 00000000..84432838 --- /dev/null +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat @@ -0,0 +1,17148 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) + -dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0440 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k 0.000 +# delta_h 0.000 kJ/mol +# +# -analytic + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SOLUTION_SPECIES + +1.000H2O = H2O + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + #-llnl_gamma 6.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + #-llnl_gamma 9.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 1.000e- = Am+2 + #-llnl_gamma 5.7 + log_k -38.880 #95SIL/BID + delta_h 262.076 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 7.03368E+0 0E+0 -1.36892E+4 0E+0 0E+0 + +1.000Am+3 - 1.000e- = Am+4 + #-llnl_gamma 11.6 + log_k -44.210 + delta_h 210.700 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -7.297E+0 0E+0 -1.10056E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 2.000e- + 2.000H2O = AmO2+ + #-llnl_gamma 4.1 + log_k -58.370 + delta_h 384.100 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 8.92133E+0 0E+0 -2.00629E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 3.000e- + 2.000H2O = AmO2+2 + #-llnl_gamma 5.7 + log_k -85.350 + delta_h 537.600 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic 8.83334E+0 0E+0 -2.80808E+4 0E+0 0E+0 + +10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O = CH4 + #-llnl_gamma 3.4 + log_k 37.930 + delta_h -270.166 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic -9.40098E+0 0E+0 1.41117E+4 0E+0 0E+0 + +8.000H+ + 4.000e- + 1.000CrO4-2 - 4.000H2O = Cr+2 + #-llnl_gamma 5.7 + log_k 67.220 #04CHI + delta_h -421.933 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic -6.69938E+0 0E+0 2.20391E+4 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000CrO4-2 - 4.000H2O = Cr+3 + #-llnl_gamma 8.2 + log_k 73.620 + delta_h -504.820 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -1.48205E+1 0E+0 2.63685E+4 0E+0 0E+0 + +1.000Cu+2 + 1.000e- = Cu+ + #-llnl_gamma 4.1 + log_k 2.640 + delta_h 6.770 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 3.82605E+0 0E+0 -3.53621E+2 0E+0 0E+0 + +1.000Eu+3 + 1.000e- = Eu+2 + #-llnl_gamma 5.7 + log_k -5.970 + delta_h 77.723 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 7.64647E+0 0E+0 -4.05975E+3 0E+0 0E+0 + +1.000Fe+2 - 1.000e- = Fe+3 + #-llnl_gamma 8.2 + log_k -13.010 + delta_h 41.000 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -5.82712E+0 0E+0 -2.14158E+3 0E+0 0E+0 + +2.000H+ + 2.000e- = H2 + #-llnl_gamma 3.4 + log_k -3.080 + delta_h -4.200 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic -3.81581E+0 0E+0 2.19381E+2 0E+0 0E+0 + +5.000H+ + 2.000e- + 1.000AsO4-3 - 1.000H2O = H3(AsO3) + #-llnl_gamma 3.4 + log_k 40.020 + delta_h -139.890 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 1.55124E+1 0E+0 7.30695E+3 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SO4-2 - 4.000H2O = HS- + #-llnl_gamma 3.6 + log_k 33.690 + delta_h -250.280 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic -1.01571E+1 0E+0 1.3073E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SeO4-2 - 4.000H2O = HSe- + #-llnl_gamma 3.6 + log_k 81.570 + delta_h -525.520 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic -1.0497E+1 0E+0 2.74498E+4 0E+0 0E+0 + +- 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = IO3- + #-llnl_gamma 3.6 + log_k -111.560 + delta_h 694.570 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic 1.01233E+1 0E+0 -3.62799E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000NO3- - 3.000H2O = NH3 + #-llnl_gamma 3.4 + log_k 109.900 + delta_h -731.810 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic -1.83074E+1 0E+0 3.8225E+4 0E+0 0E+0 + +1.000Np+4 + 1.000e- = Np+3 + #-llnl_gamma 8.2 + log_k 3.590 + delta_h 28.838 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 8.64219E+0 0E+0 -1.50631E+3 0E+0 0E+0 + +1.000NpO2+ + 4.000H+ + 1.000e- - 2.000H2O = Np+4 + #-llnl_gamma 11.6 + log_k 10.320 + delta_h -149.501 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.58714E+1 0E+0 7.80897E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000e- = NpO2+ + #-llnl_gamma 4.1 + log_k 19.590 + delta_h -117.448 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic -9.85976E-1 0E+0 6.13473E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + #-llnl_gamma 3.4 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 4.000H+ - 1.000e- + 1.000Pa+4 + 2.000H2O = PaO2+ + #-llnl_gamma 4.1 + log_k 4.220 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000e- = Pu+3 + #-llnl_gamma 8.2 + log_k 17.690 + delta_h -51.895 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 8.5984E+0 0E+0 2.71066E+3 0E+0 0E+0 + +1.000PuO2+ + 4.000H+ + 1.000e- - 2.000H2O = Pu+4 + #-llnl_gamma 11.6 + log_k 17.450 + delta_h -201.428 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.78386E+1 0E+0 1.05213E+4 0E+0 0E+0 + +1.000PuO2+2 + 1.000e- = PuO2+ + #-llnl_gamma 4.1 + log_k 15.820 + delta_h -88.091 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.87142E-1 0E+0 4.60131E+3 0E+0 0E+0 + +10.000H+ + 8.000e- + 2.000SO4-2 - 5.000H2O = S2O3-2 + #-llnl_gamma 4.7 + log_k 38.570 + delta_h -262.756 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic -7.46281E+0 0E+0 1.37247E+4 0E+0 0E+0 + +8.000H+ + 6.000e- + 2.000SO4-2 - 4.000H2O = S2O4-2 + #-llnl_gamma 4.7 + log_k 10.700 + delta_h -78.140 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic -2.98952E+0 0E+0 4.08153E+3 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SO4-2 - 1.000H2O = SO3-2 + #-llnl_gamma 4.7 + log_k -3.620 + delta_h -7.550 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic -4.9427E+0 0E+0 3.94363E+2 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000Sb(OH)3 + 2.000H2O = Sb(OH)5 + #-llnl_gamma 3.4 + log_k -21.740 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.174E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SeO4-2 - 1.000H2O = SeO3-2 + #-llnl_gamma 4.7 + log_k 28.040 #05OLI/NOL + delta_h -189.490 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic -5.15717E+0 0E+0 9.89774E+3 0E+0 0E+0 + +1.000Sn+2 - 2.000e- = Sn+4 + #-llnl_gamma 11.6 + log_k -12.980 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -21.894 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -1.68157E+1 0E+0 1.1436E+3 0E+0 0E+0 + +1.000TcO(OH)2 - 4.000H+ - 3.000e- + 1.000H2O = TcO4- + #-llnl_gamma 3.6 + log_k -29.430 + delta_h 305.688 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 2.41242E+1 0E+0 -1.59672E+4 0E+0 0E+0 + +1.000e- + 1.000TcO4- = TcO4-2 + #-llnl_gamma 4.7 + log_k -10.800 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000e- = U+3 + #-llnl_gamma 8.2 + log_k -9.350 #92GRE/FUG + delta_h 102.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 8.53713E+0 0E+0 -5.33305E+3 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000e- - 2.000H2O = U+4 + #-llnl_gamma 11.6 + log_k 9.040 #92GRE/FUG + delta_h -143.860 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.61632E+1 0E+0 7.51432E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000e- = UO2+ + #-llnl_gamma 4.1 + log_k 1.480 + delta_h -6.127 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 4.06597E-1 0E+0 3.20035E+2 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + #-llnl_gamma 5.7 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + #-llnl_gamma 3.6 + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + #-llnl_gamma 18.1 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + #-llnl_gamma 4.1 + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + #-llnl_gamma 5.7 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + #-llnl_gamma 18.1 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + #-llnl_gamma 3.6 + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + #-llnl_gamma 5.5 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + #-llnl_gamma 5.5 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + #-llnl_gamma 4.7 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + #-llnl_gamma 3.6 + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + #-llnl_gamma 5.5 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + #-llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + #-llnl_gamma 18.1 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + #-llnl_gamma 8.2 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + #-llnl_gamma 5.7 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + #-llnl_gamma 4.1 + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + #-llnl_gamma 18.1 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + #-llnl_gamma 5.7 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + #-llnl_gamma 4.1 + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + #-llnl_gamma 3.6 + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + #-llnl_gamma 4.1 + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + #-llnl_gamma 6.7 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + #-llnl_gamma 3.4 + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + #-llnl_gamma 3.6 + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + #-llnl_gamma 3.4 + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + #-llnl_gamma 3.6 + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + #-llnl_gamma 3.6 + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + #-llnl_gamma 6.7 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + #-llnl_gamma 3.6 + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + #-llnl_gamma 3.6 + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Ag(SeCn)3-2 + #-llnl_gamma 4.7 + log_k 52.930 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.293E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + #-llnl_gamma 3.6 + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + #-llnl_gamma 3.4 + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + #-llnl_gamma 3.6 + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + #-llnl_gamma 4.7 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + #-llnl_gamma 3.6 + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + #-llnl_gamma 3.4 + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + #-llnl_gamma 3.6 + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + #-llnl_gamma 4.7 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + #-llnl_gamma 6.7 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + #-llnl_gamma 3.4 + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + #-llnl_gamma 3.6 + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + #-llnl_gamma 4.7 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + #-llnl_gamma 3.4 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + #-llnl_gamma 5.5 + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + #-llnl_gamma 5.5 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + #-llnl_gamma 5.5 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + #-llnl_gamma 5.5 + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + #-llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + #-llnl_gamma 5.5 + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + #-llnl_gamma 5.5 + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + #-llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + #-llnl_gamma 5.7 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + #-llnl_gamma 4.1 + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + #-llnl_gamma 5.5 + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + #-llnl_gamma 5.5 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + #-llnl_gamma 5.5 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + #-llnl_gamma 5.5 + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + #-llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + #-llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + #-llnl_gamma 5.7 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + #-llnl_gamma 5.5 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + #-llnl_gamma 4.1 + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + #-llnl_gamma 3.4 + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + #-llnl_gamma 3.6 + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + #-llnl_gamma 3.4 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + #-llnl_gamma 3.6 + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + #-llnl_gamma 5.5 + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + #-llnl_gamma 5.5 + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + #-llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + #-llnl_gamma 4.1 + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + #-llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + #-llnl_gamma 5.5 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + #-llnl_gamma 5.5 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + #-llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + #-llnl_gamma 5.7 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + #-llnl_gamma 4.1 + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + #-llnl_gamma 3.4 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + #-llnl_gamma 3.6 + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + #-llnl_gamma 5.7 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + #-llnl_gamma 3.4 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + #-llnl_gamma 5.5 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + #-llnl_gamma 5.5 + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + #-llnl_gamma 5.5 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + #-llnl_gamma 4.1 + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + #-llnl_gamma 3.6 + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 - 1.000e- + 5.000CO3-2 = Am(CO3)5-6 + #-llnl_gamma 18.1 + log_k -5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + #-llnl_gamma 5.5 + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + #-llnl_gamma 5.5 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + #-llnl_gamma 5.5 + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + #-llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + #-llnl_gamma 5.5 + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + #-llnl_gamma 5.5 + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + #-llnl_gamma 5.5 + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + #-llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + #-llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + #-llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + #-llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + #-llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + #-llnl_gamma 5.5 + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + #-llnl_gamma 5.5 + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + #-llnl_gamma 5.5 + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + #-llnl_gamma 5.5 + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + #-llnl_gamma 5.5 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + #-llnl_gamma 5.5 + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + #-llnl_gamma 4.1 + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + #-llnl_gamma 3.6 + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + #-llnl_gamma 5.7 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + #-llnl_gamma 4.1 + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + #-llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + #-llnl_gamma 4.1 + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + #-llnl_gamma 3.4 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + #-llnl_gamma 3.6 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + #-llnl_gamma 6.7 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + #-llnl_gamma 3.6 + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + #-llnl_gamma 3.4 + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + #-llnl_gamma 3.4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + #-llnl_gamma 6.7 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + #-llnl_gamma 3.4 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + #-llnl_gamma 3.6 + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + #-llnl_gamma 4.7 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + #-llnl_gamma 3.6 + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + #-llnl_gamma 3.6 + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + #-llnl_gamma 3.6 + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + #-llnl_gamma 3.6 + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + #-llnl_gamma 3.4 + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + #-llnl_gamma 4.1 + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + #-llnl_gamma 4.1 + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + #-llnl_gamma 3.4 + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000Cl- = BaCl+ + #-llnl_gamma 4.1 + log_k 0.060 + delta_h 11.481 #kJ/mol + # Enthalpy of formation: -690.399 #kJ/mol #97SVE/SHO + -analytic 2.07138E+0 0E+0 -5.99694E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + #-llnl_gamma 4.1 + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O = CO + #-llnl_gamma 3.4 + log_k 11.600 + delta_h -17.390 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 8.55341E+0 0E+0 9.08342E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + #-llnl_gamma 3.4 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + #-llnl_gamma 5.5 + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + #-llnl_gamma 5.5 + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + #-llnl_gamma 3.6 + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + #-llnl_gamma 5.5 + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + #-llnl_gamma 5.5 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + #-llnl_gamma 4.1 + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + #-llnl_gamma 5.5 + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + #-llnl_gamma 4.1 + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + #-llnl_gamma 3.4 + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + #-llnl_gamma 5.5 + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + #-llnl_gamma 5.5 + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + #-llnl_gamma 5.5 + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + #-llnl_gamma 5.5 + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + #-llnl_gamma 5.5 + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + #-llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + #-llnl_gamma 5.5 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + #-llnl_gamma 3.4 + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + #-llnl_gamma 5.5 + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + #-llnl_gamma 3.6 + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + #-llnl_gamma 5.5 + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + #-llnl_gamma 4.1 + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + #-llnl_gamma 5.5 + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + #-llnl_gamma 5.5 + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + #-llnl_gamma 5.7 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + #-llnl_gamma 5.7 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + #-llnl_gamma 5.7 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + #-llnl_gamma 5.7 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NO3- = Ca(NO3)+ + #-llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NO3- = Ca(NO3)2 + #-llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + #-llnl_gamma 5.5 + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + #-llnl_gamma 5.5 + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + #-llnl_gamma 4.1 + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + #-llnl_gamma 5.5 + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + #-llnl_gamma 5.5 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + #-llnl_gamma 3.6 + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + #-llnl_gamma 5.5 + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + #-llnl_gamma 3.4 + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + #-llnl_gamma 3.4 + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + #-llnl_gamma 3.4 + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + #-llnl_gamma 5.5 + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + #-llnl_gamma 3.4 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + #-llnl_gamma 11.6 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + #-llnl_gamma 3.4 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000Cl- = CaCl+ + #-llnl_gamma 4.1 + log_k -0.290 #97SVE/SHO + delta_h 7.150 #kJ/mol + # Enthalpy of formation: -702.93 #kJ/mol + -analytic 9.62624E-1 0E+0 -3.7347E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Cl- = CaCl2 + #-llnl_gamma 3.4 + log_k -0.640 #97SVE/SHO + delta_h -5.857 #kJ/mol + # Enthalpy of formation: -883.016 #kJ/mol + -analytic -1.6661E+0 0E+0 3.05932E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + #-llnl_gamma 3.4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + #-llnl_gamma 4.1 + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + #-llnl_gamma 4.1 + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + #-llnl_gamma 3.4 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + #-llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + #-llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + #-llnl_gamma 4.7 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + #-llnl_gamma 3.4 + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + #-llnl_gamma 4.7 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + #-llnl_gamma 4.1 + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + #-llnl_gamma 3.4 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + #-llnl_gamma 3.6 + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + #-llnl_gamma 4.7 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + #-llnl_gamma 3.4 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + #-llnl_gamma 5.7 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + #-llnl_gamma 5.7 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + #-llnl_gamma 5.7 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + #-llnl_gamma 5.7 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + #-llnl_gamma 4.1 + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + #-llnl_gamma 3.4 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + #-llnl_gamma 4.1 + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + #-llnl_gamma 3.4 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + #-llnl_gamma 3.6 + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + #-llnl_gamma 4.7 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + #-llnl_gamma 3.4 + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + #-llnl_gamma 3.4 + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + #-llnl_gamma 4.7 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Cd(SeCn)+ + #-llnl_gamma 4.1 + log_k 15.270 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.527E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Cd(SeCn)2 + #-llnl_gamma 3.4 + log_k 29.390 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.939E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Cd(SeCn)3- + #-llnl_gamma 3.6 + log_k 42.890 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.289E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ - 8.000e- + 4.000Cn- + 4.000HSe- = Cd(SeCn)4-2 + #-llnl_gamma 4.7 + log_k 56.710 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.671E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + #-llnl_gamma 3.4 + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + #-llnl_gamma 11.6 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + #-llnl_gamma 4.1 + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + #-llnl_gamma 3.4 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + #-llnl_gamma 3.6 + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + #-llnl_gamma 4.1 + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + #-llnl_gamma 3.4 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + #-llnl_gamma 3.6 + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + #-llnl_gamma 4.7 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + #-llnl_gamma 3.4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + #-llnl_gamma 4.1 + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + #-llnl_gamma 4.1 + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + #-llnl_gamma 3.4 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + #-llnl_gamma 3.6 + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + #-llnl_gamma 4.7 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- = Cl2 + #-llnl_gamma 3.4 + log_k -47.210 + delta_h 310.760 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 7.23274E+0 0E+0 -1.62321E+4 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000Cl- + 4.000H2O = ClO4- + #-llnl_gamma 3.6 + log_k -187.790 + delta_h 1182.300 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic 1.93398E+1 0E+0 -6.17557E+4 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + #-llnl_gamma 5.5 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + #-llnl_gamma 5.5 + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + #-llnl_gamma 5.5 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + #-llnl_gamma 3.6 + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + #-llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + #-llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + #-llnl_gamma 5.5 + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + #-llnl_gamma 5.5 + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + #-llnl_gamma 5.5 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + #-llnl_gamma 5.5 + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + #-llnl_gamma 3.6 + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + #-llnl_gamma 4.1 + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + #-llnl_gamma 5.7 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + #-llnl_gamma 4.1 + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + #-llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + #-llnl_gamma 4.1 + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + #-llnl_gamma 3.4 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + #-llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + #-llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + #-llnl_gamma 3.4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + #-llnl_gamma 4.1 + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + #-llnl_gamma 3.4 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + #-llnl_gamma 4.1 + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + #-llnl_gamma 3.4 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + #-llnl_gamma 3.6 + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + #-llnl_gamma 4.7 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Co(SeCn)+ + #-llnl_gamma 4.1 + log_k 14.530 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.453E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + #-llnl_gamma 3.4 + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + #-llnl_gamma 8.2 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + #-llnl_gamma 11.6 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + #-llnl_gamma 3.4 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + #-llnl_gamma 4.1 + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + #-llnl_gamma 3.4 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + #-llnl_gamma 3.6 + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + #-llnl_gamma 4.7 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + #-llnl_gamma 4.1 + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + #-llnl_gamma 4.1 + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + #-llnl_gamma 3.4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + #-llnl_gamma 4.1 + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + #-llnl_gamma 3.4 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + #-llnl_gamma 3.4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + #-llnl_gamma 4.1 + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + #-llnl_gamma 4.7 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + #-llnl_gamma 4.1 + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + #-llnl_gamma 5.7 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + #-llnl_gamma 4.1 + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + #-llnl_gamma 3.4 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + #-llnl_gamma 3.6 + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + #-llnl_gamma 4.7 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + #-llnl_gamma 4.7 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + #-llnl_gamma 6.7 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + #-llnl_gamma 6.7 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + #-llnl_gamma 9.6 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + #-llnl_gamma 3.6 + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + #-llnl_gamma 3.4 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + #-llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + #-llnl_gamma 11.6 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + #-llnl_gamma 4.7 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + #-llnl_gamma 15.9 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + #-llnl_gamma 5.7 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + #-llnl_gamma 4.1 + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + #-llnl_gamma 5.7 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + #-llnl_gamma 4.1 + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + #-llnl_gamma 5.7 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + #-llnl_gamma 4.1 + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + #-llnl_gamma 3.4 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + #-llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + #-llnl_gamma 4.1 + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + #-llnl_gamma 5.5 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + #-llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + #-llnl_gamma 5.5 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + #-llnl_gamma 3.4 + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + #-llnl_gamma 3.4 + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + #-llnl_gamma 3.4 + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + #-llnl_gamma 3.4 + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + #-llnl_gamma 3.4 + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + #-llnl_gamma 4.1 + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + #-llnl_gamma 3.4 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + #-llnl_gamma 3.6 + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + #-llnl_gamma 3.4 + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + #-llnl_gamma 5.5 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + #-llnl_gamma 5.5 + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + #-llnl_gamma 5.5 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + #-llnl_gamma 4.1 + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + #-llnl_gamma 3.6 + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + #-llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + #-llnl_gamma 3.6 + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + #-llnl_gamma 5.5 + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + #-llnl_gamma 5.5 + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + #-llnl_gamma 5.7 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + #-llnl_gamma 5.7 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + #-llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + #-llnl_gamma 5.5 + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + #-llnl_gamma 5.5 + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + #-llnl_gamma 5.5 + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + #-llnl_gamma 5.5 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + #-llnl_gamma 3.4 + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + #-llnl_gamma 6.7 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + #-llnl_gamma 5.5 + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + #-llnl_gamma 5.5 + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + #-llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + #-llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + #-llnl_gamma 5.5 + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + #-llnl_gamma 5.5 + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + #-llnl_gamma 5.7 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + #-llnl_gamma 4.1 + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + #-llnl_gamma 5.7 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + #-llnl_gamma 4.1 + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + #-llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + #-llnl_gamma 4.1 + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + #-llnl_gamma 3.4 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + #-llnl_gamma 5.7 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + #-llnl_gamma 4.1 + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + #-llnl_gamma 3.4 + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + #-llnl_gamma 4.7 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + #-llnl_gamma 6.7 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + #-llnl_gamma 5.5 + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + #-llnl_gamma 5.5 + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + #-llnl_gamma 5.5 + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + #-llnl_gamma 5.5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + #-llnl_gamma 5.5 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + #-llnl_gamma 6.7 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + #-llnl_gamma 9.6 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + #-llnl_gamma 5.5 + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + #-llnl_gamma 5.5 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + #-llnl_gamma 5.5 + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + #-llnl_gamma 5.5 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + #-llnl_gamma 4.1 + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + #-llnl_gamma 5.7 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + #-llnl_gamma 5.5 + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + #-llnl_gamma 5.5 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + #-llnl_gamma 5.5 + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + #-llnl_gamma 5.5 + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + #-llnl_gamma 5.5 + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + #-llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + #-llnl_gamma 5.5 + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + #-llnl_gamma 5.5 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + #-llnl_gamma 3.4 + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + #-llnl_gamma 4.1 + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + #-llnl_gamma 4.1 + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + #-llnl_gamma 3.4 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + #-llnl_gamma 4.1 + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + #-llnl_gamma 5.7 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + #-llnl_gamma 5.7 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + #-llnl_gamma 5.7 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + #-llnl_gamma 5.7 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + #-llnl_gamma 5.7 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + #-llnl_gamma 5.5 + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + #-llnl_gamma 5.5 + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + #-llnl_gamma 5.5 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + #-llnl_gamma 5.5 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + #-llnl_gamma 5.5 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + #-llnl_gamma 5.5 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + #-llnl_gamma 5.5 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + #-llnl_gamma 5.5 + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + #-llnl_gamma 5.5 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + #-llnl_gamma 4.1 + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + #-llnl_gamma 5.7 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + #-llnl_gamma 3.4 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + #-llnl_gamma 5.5 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + #-llnl_gamma 5.5 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + #-llnl_gamma 5.5 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + #-llnl_gamma 5.5 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + #-llnl_gamma 4.1 + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + #-llnl_gamma 3.4 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + #-llnl_gamma 5.5 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + #-llnl_gamma 3.6 + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + #-llnl_gamma 3.6 + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + #-llnl_gamma 4.7 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + #-llnl_gamma 5.5 + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + #-llnl_gamma 5.5 + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + #-llnl_gamma 5.5 + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + #-llnl_gamma 5.5 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + #-llnl_gamma 5.5 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + #-llnl_gamma 5.5 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + #-llnl_gamma 3.4 + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + #-llnl_gamma 4.1 + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + #-llnl_gamma 3.6 + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + #-llnl_gamma 4.1 + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + #-llnl_gamma 3.4 + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + #-llnl_gamma 5.5 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + #-llnl_gamma 5.5 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + #-llnl_gamma 11.6 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + #-llnl_gamma 15.9 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + #-llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + #-llnl_gamma 4.1 + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + #-llnl_gamma 3.4 + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + #-llnl_gamma 3.6 + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + #-llnl_gamma 4.1 + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + #-llnl_gamma 5.7 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + #-llnl_gamma 3.4 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + #-llnl_gamma 4.1 + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + #-llnl_gamma 3.4 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + #-llnl_gamma 3.6 + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + #-llnl_gamma 3.6 + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + #-llnl_gamma 4.1 + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + #-llnl_gamma 4.1 + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + #-llnl_gamma 5.7 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + #-llnl_gamma 4.1 + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + #-llnl_gamma 3.4 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + #-llnl_gamma 4.1 + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + #-llnl_gamma 4.1 + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + #-llnl_gamma 5.7 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + #-llnl_gamma 5.7 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + #-llnl_gamma 4.1 + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + #-llnl_gamma 5.7 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + #-llnl_gamma 5.5 + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + #-llnl_gamma 4.7 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + #-llnl_gamma 4.7 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + #-llnl_gamma 5.5 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + #-llnl_gamma 5.5 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + #-llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + #-llnl_gamma 5.5 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + #-llnl_gamma 5.5 + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + #-llnl_gamma 6.7 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + #-llnl_gamma 3.6 + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + #-llnl_gamma 3.6 + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + #-llnl_gamma 3.6 + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + #-llnl_gamma 3.6 + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + #-llnl_gamma 3.6 + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + #-llnl_gamma 5.5 + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + #-llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + #-llnl_gamma 5.5 + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + #-llnl_gamma 3.6 + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + #-llnl_gamma 3.6 + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + #-llnl_gamma 5.5 + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + #-llnl_gamma 5.5 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + #-llnl_gamma 5.5 + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + #-llnl_gamma 5.5 + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + #-llnl_gamma 5.5 + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + #-llnl_gamma 3.4 + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + #-llnl_gamma 3.4 + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + #-llnl_gamma 3.4 + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + #-llnl_gamma 4.7 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + #-llnl_gamma 5.5 + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + #-llnl_gamma 5.5 + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + #-llnl_gamma 3.4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + #-llnl_gamma 3.6 + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + #-llnl_gamma 5.5 + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + #-llnl_gamma 5.5 + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + #-llnl_gamma 3.4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + #-llnl_gamma 5.5 + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + #-llnl_gamma 3.4 + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + #-llnl_gamma 3.4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + #-llnl_gamma 3.4 + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + #-llnl_gamma 3.4 + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + #-llnl_gamma 5.5 + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + #-llnl_gamma 5.5 + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + #-llnl_gamma 5.5 + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + #-llnl_gamma 3.4 + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + #-llnl_gamma 3.6 + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + #-llnl_gamma 3.6 + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + #-llnl_gamma 5.5 + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + #-llnl_gamma 5.5 + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + #-llnl_gamma 3.4 + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + #-llnl_gamma 5.5 + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + #-llnl_gamma 5.5 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + #-llnl_gamma 5.5 + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + #-llnl_gamma 3.6 + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + #-llnl_gamma 3.6 + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000Cl- = HCl + #-llnl_gamma 3.4 + log_k -0.710 #97TAG/ZOT + delta_h -12.298 #kJ/mol + # Enthalpy of formation: -179.377 #kJ/mol + -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + #-llnl_gamma 3.6 + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + #-llnl_gamma 4.7 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + #-llnl_gamma 3.6 + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + #-llnl_gamma 4.7 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + #-llnl_gamma 5.5 + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + #-llnl_gamma 3.6 + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000SO4-2 + 1.000H2O = HSO5- + #-llnl_gamma 3.6 + log_k -60.210 + delta_h 419.540 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 1.32901E+1 0E+0 -2.19141E+4 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + #-llnl_gamma 9.6 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + #-llnl_gamma 8.2 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + #-llnl_gamma 3.4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + #-llnl_gamma 3.6 + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + #-llnl_gamma 4.7 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + #-llnl_gamma 3.4 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + #-llnl_gamma 8.2 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + #-llnl_gamma 8.2 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + #-llnl_gamma 5.7 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + #-llnl_gamma 8.2 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + #-llnl_gamma 5.7 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + #-llnl_gamma 4.1 + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + #-llnl_gamma 3.4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + #-llnl_gamma 8.2 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + #-llnl_gamma 8.2 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + #-llnl_gamma 5.7 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + #-llnl_gamma 4.1 + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + #-llnl_gamma 3.6 + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + #-llnl_gamma 5.7 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + #-llnl_gamma 3.6 + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + #-llnl_gamma 5.7 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + #-llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + #-llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + #-llnl_gamma 3.4 + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + #-llnl_gamma 6.7 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + #-llnl_gamma 4.1 + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + #-llnl_gamma 3.6 + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + #-llnl_gamma 5.7 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + #-llnl_gamma 4.1 + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + #-llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + #-llnl_gamma 4.1 + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000e- + 3.000I- = I3- + #-llnl_gamma 3.6 + log_k -18.170 + delta_h 118.877 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic 2.65633E+0 0E+0 -6.20937E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- + 1.000I- = ICl2- + #-llnl_gamma 3.6 + log_k -26.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000I- + 1.000H2O = IO- + #-llnl_gamma 3.6 + log_k -44.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+1 0E+0 0E+0 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000I- + 4.000H2O = IO4- + #-llnl_gamma 3.6 + log_k -164.980 + delta_h 1048.639 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic 1.87334E+1 0E+0 -5.47741E+4 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + #-llnl_gamma 5.5 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + #-llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + #-llnl_gamma 3.6 + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + #-llnl_gamma 3.4 + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000NO3- = K(NO3) + #-llnl_gamma 3.4 + log_k -0.150 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + #-llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2O = K(OH) + #-llnl_gamma 3.4 + log_k -14.460 #76BAE/MES + delta_h 66.438 #kJ/mol + # Enthalpy of formation: -471.532 #kJ/mol + -analytic -2.82058E+0 0E+0 -3.47029E+3 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + #-llnl_gamma 6.7 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000SO4-2 = K(SO4)- + #-llnl_gamma 3.6 + log_k 0.880 #97SVE/SHO + delta_h 2.949 #kJ/mol + # Enthalpy of formation: -1158.53 #kJ/mol + -analytic 1.39664E+0 0E+0 -1.54037E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + #-llnl_gamma 3.4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000Cl- = KCl + #-llnl_gamma 3.4 + log_k -0.500 #97MAR/SMI + delta_h 4.184 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -415.036 #kJ/mol + -analytic 2.33004E-1 0E+0 -2.18545E+2 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + #-llnl_gamma 3.4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + #-llnl_gamma 3.4 + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + #-llnl_gamma 4.7 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + #-llnl_gamma 3.4 + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + #-llnl_gamma 5.5 + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + #-llnl_gamma 5.5 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + #-llnl_gamma 5.5 + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + #-llnl_gamma 4.1 + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + #-llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + #-llnl_gamma 5.5 + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + #-llnl_gamma 5.5 + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + #-llnl_gamma 3.4 + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + #-llnl_gamma 5.5 + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + #-llnl_gamma 4.1 + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + #-llnl_gamma 5.5 + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + #-llnl_gamma 5.7 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + #-llnl_gamma 5.7 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + #-llnl_gamma 5.7 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + #-llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + #-llnl_gamma 4.1 + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + #-llnl_gamma 5.5 + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + #-llnl_gamma 5.5 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + #-llnl_gamma 3.6 + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + #-llnl_gamma 3.4 + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + #-llnl_gamma 3.4 + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + #-llnl_gamma 3.4 + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + #-llnl_gamma 5.5 + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + #-llnl_gamma 11.6 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + #-llnl_gamma 4.1 + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + #-llnl_gamma 4.1 + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + #-llnl_gamma 4.1 + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + #-llnl_gamma 4.1 + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + #-llnl_gamma 3.4 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + #-llnl_gamma 3.4 + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + #-llnl_gamma 3.4 + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + #-llnl_gamma 4.7 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + #-llnl_gamma 4.1 + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + #-llnl_gamma 3.4 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + #-llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + #-llnl_gamma 5.7 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + #-llnl_gamma 4.1 + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + #-llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + #-llnl_gamma 4.1 + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + #-llnl_gamma 3.4 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + #-llnl_gamma 3.6 + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + #-llnl_gamma 4.7 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + #-llnl_gamma 3.4 + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + #-llnl_gamma 3.4 + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + #-llnl_gamma 4.1 + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + #-llnl_gamma 3.4 + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 1.000e- = Mn+3 + #-llnl_gamma 8.2 + log_k -25.510 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.551E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + #-llnl_gamma 8.2 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + #-llnl_gamma 4.1 + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + #-llnl_gamma 4.1 + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + #-llnl_gamma 4.1 + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + #-llnl_gamma 3.4 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + #-llnl_gamma 3.6 + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + #-llnl_gamma 4.1 + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + #-llnl_gamma 3.4 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + #-llnl_gamma 3.6 + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + #-llnl_gamma 4.7 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + #-llnl_gamma 6.7 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + #-llnl_gamma 9.6 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + #-llnl_gamma 4.1 + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 5.000e- + 4.000H2O = MnO4- + #-llnl_gamma 3.6 + log_k -127.810 + delta_h 822.710 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.63224E+1 0E+0 -4.29731E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 4.000e- + 4.000H2O = MnO4-2 + #-llnl_gamma 4.7 + log_k -118.430 + delta_h 711.416 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic 6.20455E+0 0E+0 -3.71598E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 3.000e- + 4.000H2O = MnO4-3 + #-llnl_gamma 6.7 + log_k -113.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+2 0E+0 0E+0 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000MoO4-2 - 4.000H2O = Mo+3 + #-llnl_gamma 8.2 + log_k 21.760 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.176E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + #-llnl_gamma 9.6 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + #-llnl_gamma 4.1 + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + #-llnl_gamma 6.7 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + #-llnl_gamma 9.6 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + #-llnl_gamma 13.4 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + #-llnl_gamma 18.1 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + #-llnl_gamma 4.1 + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + #-llnl_gamma 3.6 + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + #-llnl_gamma 5.5 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + #-llnl_gamma 3.4 + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + #-llnl_gamma 5.5 + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + #-llnl_gamma 3.6 + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + #-llnl_gamma 3.4 + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000NO3- = Na(NO3) + #-llnl_gamma 3.4 + log_k -0.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + #-llnl_gamma 5.5 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2O = Na(OH) + #-llnl_gamma 3.4 + log_k -14.750 #95pok/hel + delta_h 53.395 #kJ/mol + # Enthalpy of formation: -472.774 #kJ/mol + -analytic -5.39561E+0 0E+0 -2.78901E+3 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + #-llnl_gamma 3.6 + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +1.000Na+ + 1.000SO4-2 = Na(SO4)- + #-llnl_gamma 3.6 + log_k 0.940 #99cap/hef + delta_h -2.810 #kJ/mol + # Enthalpy of formation: -1152.49 #kJ/mol + -analytic 4.4771E-1 0E+0 1.46776E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + #-llnl_gamma 3.4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + #-llnl_gamma 3.4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000Cl- = NaCl + #-llnl_gamma 3.4 + log_k -0.500 #04smi/mar + delta_h 2.000 #kJ/mol #04SMI/MAR + # Enthalpy of formation: -405.42 #kJ/mol + -analytic -1.49616E-1 0E+0 -1.04467E+2 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + #-llnl_gamma 3.4 + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + #-llnl_gamma 3.4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + #-llnl_gamma 3.4 + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + #-llnl_gamma 4.7 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + #-llnl_gamma 5.7 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + #-llnl_gamma 4.1 + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + #-llnl_gamma 3.4 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + #-llnl_gamma 4.7 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + #-llnl_gamma 5.5 + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + #-llnl_gamma 5.5 + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + #-llnl_gamma 5.5 + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + #-llnl_gamma 5.5 + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + #-llnl_gamma 5.5 + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + #-llnl_gamma 3.4 + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + #-llnl_gamma 4.7 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + #-llnl_gamma 5.5 + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + #-llnl_gamma 5.5 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + #-llnl_gamma 4.7 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + #-llnl_gamma 6.7 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + #-llnl_gamma 5.5 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + #-llnl_gamma 5.5 + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + #-llnl_gamma 5.5 + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + #-llnl_gamma 5.5 + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + #-llnl_gamma 5.5 + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + #-llnl_gamma 3.4 + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + #-llnl_gamma 3.4 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + #-llnl_gamma 5.5 + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + #-llnl_gamma 5.5 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + #-llnl_gamma 5.7 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + #-llnl_gamma 5.7 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + #-llnl_gamma 5.7 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + #-llnl_gamma 5.7 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + #-llnl_gamma 4.1 + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + #-llnl_gamma 3.4 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + #-llnl_gamma 5.5 + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + #-llnl_gamma 5.5 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + #-llnl_gamma 5.5 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + #-llnl_gamma 4.1 + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + #-llnl_gamma 3.4 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + #-llnl_gamma 4.7 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + #-llnl_gamma 5.5 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + #-llnl_gamma 3.6 + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + #-llnl_gamma 5.5 + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + #-llnl_gamma 5.5 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + #-llnl_gamma 5.5 + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + #-llnl_gamma 3.4 + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + #-llnl_gamma 3.4 + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + #-llnl_gamma 4.7 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + #-llnl_gamma 4.1 + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + #-llnl_gamma 3.4 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + #-llnl_gamma 3.6 + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Ni(SeCn)+ + #-llnl_gamma 4.1 + log_k 14.800 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Ni(SeCn)2 + #-llnl_gamma 3.4 + log_k 28.290 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.829E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + #-llnl_gamma 3.4 + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + #-llnl_gamma 8.2 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + #-llnl_gamma 11.6 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + #-llnl_gamma 4.1 + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + #-llnl_gamma 4.1 + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + #-llnl_gamma 3.4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + #-llnl_gamma 3.6 + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + #-llnl_gamma 4.1 + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + #-llnl_gamma 3.6 + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + #-llnl_gamma 4.1 + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + #-llnl_gamma 3.6 + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + #-llnl_gamma 6.7 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + #-llnl_gamma 9.6 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + #-llnl_gamma 18.1 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + #-llnl_gamma 5.5 + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + #-llnl_gamma 5.5 + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + #-llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + #-llnl_gamma 5.5 + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + #-llnl_gamma 5.5 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + #-llnl_gamma 5.7 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + #-llnl_gamma 8.2 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + #-llnl_gamma 4.1 + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + #-llnl_gamma 5.7 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + #-llnl_gamma 3.4 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + #-llnl_gamma 4.1 + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + #-llnl_gamma 3.4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + #-llnl_gamma 4.7 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + #-llnl_gamma 5.5 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + #-llnl_gamma 5.5 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + #-llnl_gamma 5.5 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + #-llnl_gamma 4.1 + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + #-llnl_gamma 3.4 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + #-llnl_gamma 3.6 + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + #-llnl_gamma 8.2 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + #-llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + #-llnl_gamma 8.2 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + #-llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + #-llnl_gamma 4.1 + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + #-llnl_gamma 3.4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + #-llnl_gamma 4.1 + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + #-llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + #-llnl_gamma 5.5 + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + #-llnl_gamma 5.5 + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + #-llnl_gamma 5.5 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + #-llnl_gamma 3.4 + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + #-llnl_gamma 4.7 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + #-llnl_gamma 3.6 + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + #-llnl_gamma 6.7 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + #-llnl_gamma 9.6 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + #-llnl_gamma 9.6 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + #-llnl_gamma 5.5 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + #-llnl_gamma 5.5 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + #-llnl_gamma 5.5 + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + #-llnl_gamma 5.5 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + #-llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + #-llnl_gamma 3.4 + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + #-llnl_gamma 4.7 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + #-llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + #-llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + #-llnl_gamma 5.5 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + #-llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + #-llnl_gamma 5.5 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + #-llnl_gamma 4.1 + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + #-llnl_gamma 3.4 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + #-llnl_gamma 3.6 + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + #-llnl_gamma 5.5 + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + #-llnl_gamma 5.5 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + #-llnl_gamma 3.4 + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + #-llnl_gamma 3.6 + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + #-llnl_gamma 3.4 + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + #-llnl_gamma 4.1 + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + #-llnl_gamma 3.4 + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + #-llnl_gamma 4.1 + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + #-llnl_gamma 3.4 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + #-llnl_gamma 4.1 + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + #-llnl_gamma 3.6 + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + #-llnl_gamma 3.4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + #-llnl_gamma 3.6 + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + #-llnl_gamma 6.7 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + #-llnl_gamma 8.2 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + #-llnl_gamma 5.7 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + #-llnl_gamma 4.1 + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + #-llnl_gamma 5.7 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + #-llnl_gamma 4.1 + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + #-llnl_gamma 3.6 + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + #-llnl_gamma 6.7 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + #-llnl_gamma 3.4 + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + #-llnl_gamma 3.6 + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + #-llnl_gamma 4.1 + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + #-llnl_gamma 3.6 + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + #-llnl_gamma 3.4 + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + #-llnl_gamma 4.7 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + #-llnl_gamma 3.4 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + #-llnl_gamma 3.6 + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + #-llnl_gamma 4.1 + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + #-llnl_gamma 3.4 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + #-llnl_gamma 4.1 + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + #-llnl_gamma 3.4 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + #-llnl_gamma 3.6 + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + #-llnl_gamma 4.7 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + #-llnl_gamma 3.4 + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + #-llnl_gamma 4.7 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + #-llnl_gamma 3.4 + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + #-llnl_gamma 8.2 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + #-llnl_gamma 11.6 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + #-llnl_gamma 11.6 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + #-llnl_gamma 4.1 + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + #-llnl_gamma 3.4 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + #-llnl_gamma 3.6 + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + #-llnl_gamma 4.1 + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + #-llnl_gamma 3.4 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + #-llnl_gamma 3.6 + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + #-llnl_gamma 4.7 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + #-llnl_gamma 4.1 + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + #-llnl_gamma 3.4 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + #-llnl_gamma 3.4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + #-llnl_gamma 4.1 + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + #-llnl_gamma 3.4 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + #-llnl_gamma 3.6 + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + #-llnl_gamma 4.7 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + #-llnl_gamma 4.7 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + #-llnl_gamma 3.4 + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + #-llnl_gamma 4.7 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + #-llnl_gamma 5.7 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + #-llnl_gamma 5.7 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + #-llnl_gamma 5.7 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + #-llnl_gamma 5.7 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + #-llnl_gamma 4.1 + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + #-llnl_gamma 3.4 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + #-llnl_gamma 3.6 + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + #-llnl_gamma 4.7 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + #-llnl_gamma 3.4 + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + #-llnl_gamma 4.1 + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + #-llnl_gamma 3.4 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + #-llnl_gamma 3.6 + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + #-llnl_gamma 4.7 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + #-llnl_gamma 4.1 + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + #-llnl_gamma 3.4 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + #-llnl_gamma 4.7 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + #-llnl_gamma 3.6 + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + #-llnl_gamma 4.7 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + #-llnl_gamma 4.1 + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + #-llnl_gamma 3.4 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + #-llnl_gamma 3.6 + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + #-llnl_gamma 4.7 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + #-llnl_gamma 5.5 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + #-llnl_gamma 5.5 + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + #-llnl_gamma 5.5 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + #-llnl_gamma 4.1 + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + #-llnl_gamma 4.7 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + #-llnl_gamma 3.6 + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + #-llnl_gamma 6.7 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + #-llnl_gamma 9.6 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + #-llnl_gamma 18.1 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + #-llnl_gamma 5.5 + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + #-llnl_gamma 5.5 + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + #-llnl_gamma 5.5 + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + #-llnl_gamma 5.7 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + #-llnl_gamma 5.5 + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + #-llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + #-llnl_gamma 5.7 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + #-llnl_gamma 8.2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + #-llnl_gamma 4.1 + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + #-llnl_gamma 5.7 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + #-llnl_gamma 3.4 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + #-llnl_gamma 4.1 + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + #-llnl_gamma 3.4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + #-llnl_gamma 5.5 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + #-llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + #-llnl_gamma 5.5 + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + #-llnl_gamma 5.5 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + #-llnl_gamma 5.5 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + #-llnl_gamma 4.1 + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + #-llnl_gamma 3.4 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + #-llnl_gamma 3.6 + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + #-llnl_gamma 8.2 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + #-llnl_gamma 8.2 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + #-llnl_gamma 8.2 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + #-llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + #-llnl_gamma 4.1 + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + #-llnl_gamma 11.6 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + #-llnl_gamma 5.7 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + #-llnl_gamma 8.2 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + #-llnl_gamma 5.5 + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + #-llnl_gamma 5.5 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + #-llnl_gamma 5.5 + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + #-llnl_gamma 3.4 + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + #-llnl_gamma 9.6 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + #-llnl_gamma 18.1 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + #-llnl_gamma 3.6 + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + #-llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + #-llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + #-llnl_gamma 4.1 + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + #-llnl_gamma 3.4 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + #-llnl_gamma 4.1 + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + #-llnl_gamma 5.5 + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + #-llnl_gamma 5.5 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + #-llnl_gamma 5.5 + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + #-llnl_gamma 3.4 + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + #-llnl_gamma 3.6 + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + #-llnl_gamma 3.6 + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + #-llnl_gamma 4.1 + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + #-llnl_gamma 3.4 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + #-llnl_gamma 3.4 + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + #-llnl_gamma 4.1 + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + #-llnl_gamma 3.4 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + #-llnl_gamma 3.6 + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + #-llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + #-llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + #-llnl_gamma 5.5 + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + #-llnl_gamma 3.4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + #-llnl_gamma 3.4 + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + #-llnl_gamma 4.1 + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + #-llnl_gamma 4.1 + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + #-llnl_gamma 3.4 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + #-llnl_gamma 3.4 + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + #-llnl_gamma 4.1 + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + #-llnl_gamma 3.4 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + #-llnl_gamma 4.1 + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + #-llnl_gamma 3.4 + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + #-llnl_gamma 3.4 + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + #-llnl_gamma 3.4 + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + #-llnl_gamma 3.4 + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + #-llnl_gamma 3.4 + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + #-llnl_gamma 4.7 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HS- = S2-2 + #-llnl_gamma 4.7 + log_k -10.540 + delta_h 67.640 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic 1.31E+0 0E+0 -3.53308E+3 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + #-llnl_gamma 4.7 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +- 2.000e- + 2.000SO4-2 = S2O8-2 + #-llnl_gamma 4.7 + log_k -65.380 + delta_h 473.980 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.76576E+1 0E+0 -2.47577E+4 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HS- = S3-2 + #-llnl_gamma 4.7 + log_k -6.510 + delta_h 74.840 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic 6.60139E+0 0E+0 -3.90916E+3 0E+0 0E+0 + +6.000H+ + 2.000e- + 3.000SO3-2 - 3.000H2O = S3O6-2 + #-llnl_gamma 4.7 + log_k 36.820 + delta_h -131.646 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.37566E+1 0E+0 6.87634E+3 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HS- = S4-2 + #-llnl_gamma 4.7 + log_k -3.580 + delta_h 88.210 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic 1.18737E+1 0E+0 -4.60752E+3 0E+0 0E+0 + +12.000H+ + 6.000e- + 4.000SO3-2 - 6.000H2O = S4O6-2 + #-llnl_gamma 4.7 + log_k 90.800 + delta_h -414.978 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 1.80991E+1 0E+0 2.16758E+4 0E+0 0E+0 + +- 5.000H+ - 8.000e- + 5.000HS- = S5-2 + #-llnl_gamma 4.7 + log_k -0.870 + delta_h 102.840 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic 1.71468E+1 0E+0 -5.3717E+3 0E+0 0E+0 + +18.000H+ + 10.000e- + 5.000SO3-2 - 9.000H2O = S5O6-2 + #-llnl_gamma 4.7 + log_k 115.390 + delta_h -592.874 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 1.15231E+1 0E+0 3.09679E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + #-llnl_gamma 3.4 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + #-llnl_gamma 5.7 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + #-llnl_gamma 4.1 + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + #-llnl_gamma 4.1 + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + #-llnl_gamma 3.6 + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + #-llnl_gamma 3.6 + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + #-llnl_gamma 8.2 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + #-llnl_gamma 9.6 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + #-llnl_gamma 13.4 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + #-llnl_gamma 18.1 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + #-llnl_gamma 23.7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + #-llnl_gamma 3.4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + #-llnl_gamma 3.6 + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + #-llnl_gamma 4.7 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + #-llnl_gamma 5.7 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + #-llnl_gamma 4.1 + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + #-llnl_gamma 5.7 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + #-llnl_gamma 4.1 + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + #-llnl_gamma 3.4 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + #-llnl_gamma 4.7 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HSe- = Se2-2 + #-llnl_gamma 4.7 + log_k -4.500 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HSe- = Se3-2 + #-llnl_gamma 4.7 + log_k 5.240 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HSe- = Se4-2 + #-llnl_gamma 4.7 + log_k 13.380 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.338E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = SeCn- + #-llnl_gamma 3.6 + log_k 13.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.303E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + #-llnl_gamma 3.6 + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + #-llnl_gamma 4.7 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + #-llnl_gamma 6.7 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + #-llnl_gamma 6.7 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + #-llnl_gamma 4.7 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + #-llnl_gamma 9.6 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + #-llnl_gamma 9.6 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + #-llnl_gamma 18.1 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + #-llnl_gamma 4.1 + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + #-llnl_gamma 3.6 + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + #-llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + #-llnl_gamma 5.7 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + #-llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + #-llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + #-llnl_gamma 3.4 + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + #-llnl_gamma 6.7 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + #-llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + #-llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + #-llnl_gamma 5.7 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + #-llnl_gamma 5.7 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + #-llnl_gamma 5.7 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + #-llnl_gamma 4.1 + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + #-llnl_gamma 5.5 + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + #-llnl_gamma 5.5 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + #-llnl_gamma 5.5 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + #-llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + #-llnl_gamma 5.5 + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + #-llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + #-llnl_gamma 4.1 + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + #-llnl_gamma 3.4 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + #-llnl_gamma 3.6 + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + #-llnl_gamma 3.4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + #-llnl_gamma 3.6 + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + #-llnl_gamma 4.7 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + #-llnl_gamma 3.4 + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + #-llnl_gamma 5.5 + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + #-llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + #-llnl_gamma 5.5 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + #-llnl_gamma 3.4 + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + #-llnl_gamma 5.7 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + #-llnl_gamma 4.1 + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + #-llnl_gamma 3.4 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + #-llnl_gamma 3.6 + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + #-llnl_gamma 4.1 + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + #-llnl_gamma 3.4 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + #-llnl_gamma 3.6 + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + #-llnl_gamma 4.7 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + #-llnl_gamma 4.1 + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + #-llnl_gamma 3.4 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + #-llnl_gamma 3.6 + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + #-llnl_gamma 3.4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + #-llnl_gamma 4.1 + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + #-llnl_gamma 3.4 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + #-llnl_gamma 3.6 + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + #-llnl_gamma 3.4 + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + #-llnl_gamma 5.5 + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + #-llnl_gamma 5.5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + #-llnl_gamma 5.5 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + #-llnl_gamma 4.1 + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + #-llnl_gamma 3.4 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + #-llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + #-llnl_gamma 5.5 + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + #-llnl_gamma 4.1 + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + #-llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + #-llnl_gamma 5.5 + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + #-llnl_gamma 5.5 + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + #-llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + #-llnl_gamma 3.4 + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + #-llnl_gamma 4.1 + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + #-llnl_gamma 3.4 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + #-llnl_gamma 5.7 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + #-llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + #-llnl_gamma 3.4 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + #-llnl_gamma 5.5 + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + #-llnl_gamma 4.1 + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + #-llnl_gamma 5.5 + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + #-llnl_gamma 5.5 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + #-llnl_gamma 3.6 + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + #-llnl_gamma 3.4 + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + #-llnl_gamma 3.4 + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + #-llnl_gamma 5.5 + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + #-llnl_gamma 4.1 + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + #-llnl_gamma 4.1 + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + #-llnl_gamma 3.4 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + #-llnl_gamma 4.1 + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + #-llnl_gamma 3.4 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + #-llnl_gamma 3.4 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + #-llnl_gamma 3.6 + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + #-llnl_gamma 5.5 + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + #-llnl_gamma 5.5 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + #-llnl_gamma 5.5 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + #-llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + #-llnl_gamma 4.1 + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + #-llnl_gamma 5.5 + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + #-llnl_gamma 5.5 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + #-llnl_gamma 5.7 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + #-llnl_gamma 5.5 + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + #-llnl_gamma 5.5 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + #-llnl_gamma 5.5 + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + #-llnl_gamma 18.1 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + #-llnl_gamma 5.5 + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + #-llnl_gamma 5.5 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + #-llnl_gamma 5.5 + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + #-llnl_gamma 8.2 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + #-llnl_gamma 5.7 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + #-llnl_gamma 8.2 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + #-llnl_gamma 11.6 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + #-llnl_gamma 5.5 + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + #-llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + #-llnl_gamma 5.5 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + #-llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + #-llnl_gamma 5.5 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + #-llnl_gamma 5.5 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + #-llnl_gamma 5.5 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + #-llnl_gamma 5.5 + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + #-llnl_gamma 13.4 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + #-llnl_gamma 5.5 + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + #-llnl_gamma 5.5 + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + #-llnl_gamma 8.2 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + #-llnl_gamma 3.4 + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + #-llnl_gamma 5.5 + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + #-llnl_gamma 5.7 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + #-llnl_gamma 3.6 + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + #-llnl_gamma 4.1 + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + #-llnl_gamma 3.4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + #-llnl_gamma 4.7 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + #-llnl_gamma 5.5 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + #-llnl_gamma 5.5 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + #-llnl_gamma 5.5 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + #-llnl_gamma 5.5 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + #-llnl_gamma 3.4 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + #-llnl_gamma 4.7 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + #-llnl_gamma 5.5 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + #-llnl_gamma 5.5 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + #-llnl_gamma 5.5 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + #-llnl_gamma 21.1 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + #-llnl_gamma 15.9 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + #-llnl_gamma 5.5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + #-llnl_gamma 11.6 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + #-llnl_gamma 34.2 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + #-llnl_gamma 51.0 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + #-llnl_gamma 42.1 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + #-llnl_gamma 8.2 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + #-llnl_gamma 8.2 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + #-llnl_gamma 5.7 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + #-llnl_gamma 4.1 + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + #-llnl_gamma 3.4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + #-llnl_gamma 9.6 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + #-llnl_gamma 18.1 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + #-llnl_gamma 5.5 + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + #-llnl_gamma 5.5 + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + #-llnl_gamma 5.5 + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + #-llnl_gamma 8.2 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + #-llnl_gamma 5.5 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + #-llnl_gamma 5.7 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + #-llnl_gamma 4.1 + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + #-llnl_gamma 3.4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + #-llnl_gamma 5.5 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + #-llnl_gamma 5.5 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + #-llnl_gamma 3.4 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + #-llnl_gamma 8.2 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + #-llnl_gamma 8.2 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + #-llnl_gamma 8.2 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + #-llnl_gamma 5.7 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + #-llnl_gamma 4.1 + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + #-llnl_gamma 3.4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + #-llnl_gamma 3.6 + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + #-llnl_gamma 4.7 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + #-llnl_gamma 8.2 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + #-llnl_gamma 5.5 + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + #-llnl_gamma 5.5 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + #-llnl_gamma 5.5 + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + #-llnl_gamma 3.4 + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + #-llnl_gamma 9.6 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + #-llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + #-llnl_gamma 5.5 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + #-llnl_gamma 4.1 + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + #-llnl_gamma 3.4 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + #-llnl_gamma 4.1 + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + #-llnl_gamma 4.1 + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + #-llnl_gamma 3.4 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + #-llnl_gamma 5.7 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + #-llnl_gamma 3.4 + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + #-llnl_gamma 5.5 + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + #-llnl_gamma 5.5 + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + #-llnl_gamma 5.5 + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + #-llnl_gamma 5.5 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + #-llnl_gamma 5.5 + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + #-llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + #-llnl_gamma 3.4 + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 - 12.000H+ - 12.000e- + 2.000I- + 6.000H2O = UO2(IO3)2 + #-llnl_gamma 3.4 + log_k -219.540 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1954E+2 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + #-llnl_gamma 4.1 + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + #-llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + #-llnl_gamma 5.5 + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + #-llnl_gamma 4.1 + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + #-llnl_gamma 3.4 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + #-llnl_gamma 3.6 + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + #-llnl_gamma 5.5 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + #-llnl_gamma 4.7 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + #-llnl_gamma 5.5 + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + #-llnl_gamma 5.5 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + #-llnl_gamma 5.5 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + #-llnl_gamma 3.6 + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + #-llnl_gamma 5.5 + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + #-llnl_gamma 3.4 + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + #-llnl_gamma 3.4 + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + #-llnl_gamma 3.4 + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + #-llnl_gamma 9.6 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + #-llnl_gamma 3.4 + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + #-llnl_gamma 4.7 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + #-llnl_gamma 5.5 + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + #-llnl_gamma 4.1 + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Br- + 3.000H2O = UO2BrO3+ + #-llnl_gamma 4.1 + log_k -145.540 #92GRE/FUG + delta_h 912.300 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic 1.42879E+1 0E+0 -4.76527E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + #-llnl_gamma 4.1 + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + #-llnl_gamma 3.4 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Cl- + 3.000H2O = UO2ClO3+ + #-llnl_gamma 4.1 + log_k -145.740 #92GRE/FUG + delta_h 916.670 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic 1.48535E+1 0E+0 -4.78809E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + #-llnl_gamma 4.1 + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + #-llnl_gamma 3.4 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + #-llnl_gamma 3.6 + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + #-llnl_gamma 4.7 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = UO2IO3+ + #-llnl_gamma 4.1 + log_k -109.560 #92GRE/FUG + delta_h 704.370 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic 1.38401E+1 0E+0 -3.67918E+4 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + #-llnl_gamma 4.1 + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + #-llnl_gamma 5.5 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Zn(SeCn)+ + #-llnl_gamma 4.1 + log_k 14.240 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Zn(SeCn)2 + #-llnl_gamma 3.4 + log_k 27.730 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.773E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + #-llnl_gamma 3.4 + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + #-llnl_gamma 9.6 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + #-llnl_gamma 8.2 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + #-llnl_gamma 5.7 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + #-llnl_gamma 3.4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + #-llnl_gamma 4.7 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + #-llnl_gamma 3.4 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + #-llnl_gamma 4.7 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + #-llnl_gamma 34.2 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + #-llnl_gamma 4.1 + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + #-llnl_gamma 3.4 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + #-llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + #-llnl_gamma 5.7 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + #-llnl_gamma 8.2 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + #-llnl_gamma 5.7 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + #-llnl_gamma 4.1 + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + #-llnl_gamma 3.4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + #-llnl_gamma 3.6 + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + #-llnl_gamma 4.7 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + #-llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + #-llnl_gamma 5.7 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- + log_k -27.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.703E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 1.000e- + log_k -13.510 + delta_h 105.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 5.02359E+0 0E+0 -5.52579E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 3.000e- + log_k 85.430 + delta_h -538.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -8.89349E+0 0E+0 2.81225E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 5.000H+ - 1.000e- + 2.000H2(PO4)- + 1.000H2O + log_k -15.880 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.588E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 3.000e- + log_k 104.890 + delta_h -616.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -3.15104E+0 0E+0 3.22124E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 4.000H+ + 1.000Am+3 - 1.000e- + 2.000H2O + log_k 34.210 + delta_h -256.160 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -1.06672E+1 0E+0 1.33801E+4 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 8.000H+ + 5.000e- + 1.000AsO4-3 - 4.000H2O + log_k -52.590 + delta_h 255.180 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -7.88445E+0 0E+0 -1.3329E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 4.000H+ + 3.000e- + 1.000B(OH)4- - 4.000H2O + log_k 35.930 + delta_h -201.796 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.7691E-1 0E+0 1.05405E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 2.000e- + log_k 97.700 + delta_h -534.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 4.0072E+0 0E+0 2.79345E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = - 2.000e- + 2.000Br- + log_k 36.390 + delta_h -242.820 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.15018E+0 0E+0 1.26834E+4 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 6.000H+ + 4.000e- + 1.000CO3-2 - 3.000H2O + log_k -32.150 + delta_h 182.260 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.19466E-1 0E+0 -9.52009E+3 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 2.000e- + log_k 96.850 + delta_h -543.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.72062E+0 0E+0 2.83628E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 12.000H+ - 4.000e- + 3.000H4(SiO4) + 1.000Zr+4 + log_k -68.270 + delta_h 204.918 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -3.237E+1 0E+0 -1.07036E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -19.980 + delta_h 60.700 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -9.34583E+0 0E+0 -3.17058E+3 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- + log_k -31.750 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.175E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 2.000e- + log_k 13.620 + delta_h -75.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.19406E-1 0E+0 3.96557E+3 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 3.000e- + 1.000Cm+3 + log_k 104.310 + delta_h -615.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -3.43322E+0 0E+0 3.21236E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 2.000e- + log_k 9.740 + delta_h -57.600 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -3.51072E-1 0E+0 3.00865E+3 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 1.000H+ - 0.320e- + 1.000HSe- + log_k -9.300 + delta_h 21.316 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -5.5656E+0 0E+0 -1.11341E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 54.860 + delta_h -397.320 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -1.47474E+1 0E+0 2.07534E+4 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -23.090 + delta_h 76.500 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -9.68779E+0 0E+0 -3.99587E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 8.000H+ + 6.000e- + 1.000CrO4-2 - 4.000H2O + log_k -39.310 + delta_h 264.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic 6.99681E+0 0E+0 -1.38064E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 4.000H+ + 2.000e- + 1.000CrO4-2 - 2.000H2O + log_k -51.680 + delta_h 290.560 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -7.76148E-1 0E+0 -1.5177E+4 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 1.000e- + log_k 51.060 + delta_h -258.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.86041E+0 0E+0 1.34763E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 2.000e- + log_k -11.390 + delta_h 64.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.00248E-2 0E+0 -3.38996E+3 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 3.000e- + log_k 100.640 + delta_h -605.325 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.40823E+0 0E+0 3.16183E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 8.000H+ + 1.000e- + 4.000H2O + log_k 93.020 + delta_h -688.765 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -2.76463E+1 0E+0 3.59766E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 1.000e- + 2.000Cl- + log_k 11.220 #95SPA/BRU + delta_h -115.485 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -9.01207E+0 0E+0 6.03219E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 2.000H+ + 1.000e- + 1.000H2O + log_k 44.770 + delta_h -300.012 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -7.78977E+0 0E+0 1.56707E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000e- + 1.000SO4-2 + log_k -2.520 #95SPA/BRU + delta_h -92.864 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -1.87891E+1 0E+0 4.85062E+3 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 2.000e- + log_k 15.860 + delta_h -90.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 9.27E-2 0E+0 4.70102E+3 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.000H+ + 0.080e- + 1.000HSe- + log_k -3.400 + delta_h -9.700 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.09936E+0 0E+0 5.06666E+2 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 4.000H+ - 2.000e- + 4.000HSe- + log_k -25.590 + delta_h 22.200 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -2.17007E+1 0E+0 -1.15959E+3 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 8.000H+ - 2.000e- + 8.000HSe- + log_k -35.590 + delta_h -52.100 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -4.47175E+1 0E+0 2.72137E+3 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -17.120 + delta_h 47.300 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -8.83341E+0 0E+0 -2.47065E+3 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 61.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.132E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 2.000H+ + 2.000e- + 2.000HS- + log_k -17.230 + delta_h 19.564 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.38025E+1 0E+0 -1.0219E+3 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 4.000e- + 1.000Hf+4 + log_k 97.200 + delta_h -628.910 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.29801E+1 0E+0 3.28502E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 3.000e- + log_k 118.310 + delta_h -707.042 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.55826E+0 0E+0 3.69313E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = - 2.000e- + 2.000I- + log_k 18.120 + delta_h -113.560 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.77483E+0 0E+0 5.93164E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 1.000e- + log_k 49.490 + delta_h -252.140 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.31703E+0 0E+0 1.31702E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000e- + 1.000Li+ + log_k 51.320 + delta_h -278.470 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.53422E+0 0E+0 1.45455E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -42.760 + delta_h 136.500 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.88463E+1 0E+0 -7.12988E+3 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 3.000H+ - 1.000e- + 2.000H2O + log_k 25.270 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.527E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 2.000e- + log_k 79.780 + delta_h -467.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.03477E+0 0E+0 2.43931E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 73.530 + delta_h -421.874 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic -3.79044E-1 0E+0 2.2036E+4 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 2.000e- + log_k 39.990 + delta_h -220.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic 1.30756E+0 0E+0 1.15332E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 42.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.2E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -8.120 + delta_h -11.700 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -1.01697E+1 0E+0 6.11133E+2 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 8.000H+ + 6.000e- + 1.000MoO4-2 - 4.000H2O + log_k -19.580 + delta_h 146.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 6.05413E+0 0E+0 -7.64281E+3 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 8.000H+ + 2.000e- + 3.000MoO4-2 - 4.000H2O + log_k -63.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 4.000H+ + 2.000e- + 1.000MoO4-2 - 2.000H2O + log_k -29.880 + delta_h 162.510 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -1.40951E+0 0E+0 -8.48848E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 6.000H+ + 2.000e- + 2.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -69.910 + delta_h 385.522 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -2.36954E+0 0E+0 -2.01372E+4 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 1.000e- + log_k 45.890 + delta_h -240.340 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 3.7843E+0 0E+0 1.25538E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 6.000H+ + 1.000Nb(OH)6- + 5.000e- - 6.000H2O + log_k 41.820 + delta_h -210.685 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 4.90963E+0 0E+0 1.10048E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 2.000e- + log_k 8.020 + delta_h -55.012 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -1.61767E+0 0E+0 2.87347E+3 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 1.000H+ - 0.240e- + 1.000HSe- + log_k -12.760 + delta_h 35.689 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -6.50756E+0 0E+0 -1.86416E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 64.000H+ + 62.000e- + 8.000AsO4-3 - 32.000H2O + log_k -457.930 + delta_h 2179.308 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -7.61322E+1 0E+0 -1.13833E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 4.000H+ + 4.000e- + 2.000AsO4-3 - 2.000H2O + log_k -51.480 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.148E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 65.500 + delta_h -489.045 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -2.01769E+1 0E+0 2.55446E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 + 16.000H+ + 20.000e- + 2.000AsO4-3 - 8.000H2O + log_k -106.730 + delta_h 479.960 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -2.26447E+1 0E+0 -2.507E+4 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 8.000H+ + 7.000e- + 1.000AsO4-3 - 4.000H2O + log_k -56.240 + delta_h 270.988 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -8.76501E+0 0E+0 -1.41547E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -26.900 + delta_h 89.088 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -1.12925E+1 0E+0 -4.65338E+3 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 3.000e- + log_k 89.850 + delta_h -527.184 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.50854E+0 0E+0 2.75367E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 13.000H+ + 4.000e- + 3.000HS- + 2.000AsO4-3 - 8.000H2O + log_k -127.460 + delta_h 552.680 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -3.06348E+1 0E+0 -2.88684E+4 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 6.000H+ + 5.000e- + 1.000H2(PO4)- - 4.000H2O + log_k 33.040 + delta_h -159.280 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.13538E+0 0E+0 8.31976E+3 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 4.000e- + 1.000Pa+4 + log_k 98.750 + delta_h -620.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -9.86918E+0 0E+0 3.23848E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 2.000e- + log_k 4.250 + delta_h 0.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.41118E+0 0E+0 -4.80549E+1 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 2.000e- + log_k -33.030 + delta_h 189.889 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic 2.37076E-1 0E+0 -9.91858E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 49.600 + delta_h -296.270 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic -2.3042E+0 0E+0 1.54752E+4 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -39.270 + delta_h 96.116 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -2.24312E+1 0E+0 -5.02048E+3 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 3.000e- + log_k 101.430 + delta_h -591.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.24701E+0 0E+0 3.09113E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -44.420 + delta_h 244.804 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -1.53224E+0 0E+0 -1.2787E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -15.790 + delta_h 45.050 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -7.89759E+0 0E+0 -2.35312E+3 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 1.000H+ - 0.260e- + 1.000HS- + log_k -5.670 + delta_h 2.900 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -5.16194E+0 0E+0 -1.51477E+2 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 2.000e- + log_k 98.440 + delta_h -528.025 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 5.93413E+0 0E+0 2.75806E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000e- + 1.000Rb+ + log_k 49.760 + delta_h -251.120 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.76573E+0 0E+0 1.31169E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 7.000H+ + 3.000e- + 1.000HS- + 1.000AsO4-3 - 4.000H2O + log_k -67.060 + delta_h 310.285 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -1.27005E+1 0E+0 -1.62073E+4 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = - 1.000H+ - 2.000e- + 1.000HS- + log_k -2.140 + delta_h -16.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.99563E+0 0E+0 8.51407E+2 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 3.000H+ + 3.000e- + 1.000Sb(OH)3 - 3.000H2O + log_k -11.670 + delta_h 83.597 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic 2.97554E+0 0E+0 -4.36657E+3 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = - 1.000H+ - 2.000e- + 1.000HSe- + log_k -7.620 + delta_h 14.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -5.11475E+0 0E+0 -7.4694E+2 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 1.000H+ + 2.000e- + 1.000HSe- + log_k 37.340 + delta_h -304.900 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -1.60761E+1 0E+0 1.5926E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 4.000H+ + 4.000e- + 1.000H4(SiO4) - 4.000H2O + log_k 63.190 + delta_h -317.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 7.50095E+0 0E+0 1.66037E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 3.000e- + log_k 116.620 + delta_h -691.198 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -4.47251E+0 0E+0 3.61037E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.820 + delta_h -7.637 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic 3.48206E+0 0E+0 3.98908E+2 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.800 + delta_h -9.617 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.11518E+0 0E+0 5.0233E+2 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -30.790 + delta_h 133.883 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -7.33474E+0 0E+0 -6.99319E+3 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 2.000e- + log_k 98.790 + delta_h -550.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 2.2766E+0 0E+0 2.87755E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 + 4.000H+ + 4.000e- - 3.000H2O + log_k -25.080 + delta_h 108.232 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -6.1186E+0 0E+0 -5.65334E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 4.000e- + log_k 123.470 + delta_h -768.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -1.12003E+1 0E+0 4.01519E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 4.000e- + log_k 92.830 + delta_h -591.200 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -1.07436E+1 0E+0 3.08805E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 44.000H+ + 38.000e- + 4.000AsO4-3 - 22.000H2O + log_k -86.090 + delta_h 398.700 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.62409E+1 0E+0 -2.08255E+4 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -10.460 + delta_h 42.140 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.0774E+0 0E+0 -2.20112E+3 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 20.000H+ + 16.000e- + 2.000AsO4-3 - 10.000H2O + log_k -65.680 + delta_h 315.020 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -1.04909E+1 0E+0 -1.64546E+4 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.500H+ - 0.500e- + 2.250H2O + log_k -1.000 + delta_h -106.318 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.96261E+1 0E+0 5.55337E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.680H+ - 0.680e- + 2.340H2O + log_k 0.950 + delta_h -119.042 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.99052E+1 0E+0 6.21799E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 5.340H+ - 1.340e- + 2.670H2O + log_k 7.000 + delta_h -162.766 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -2.15153E+1 0E+0 8.50185E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -17.970 + delta_h 40.388 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -1.08943E+1 0E+0 -2.10961E+3 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 2.000e- + log_k 25.790 + delta_h -153.390 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.08274E+0 0E+0 8.01211E+3 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 4.000e- + 1.000Zr+4 + log_k 92.590 + delta_h -608.500 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -1.40145E+1 0E+0 3.17841E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 3.000e- + 1.000Cl- + 1.000Zr+4 + log_k 69.240 + delta_h -484.380 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -1.56196E+1 0E+0 2.53009E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000e- + 2.000Cl- + 1.000Zr+4 + log_k 51.650 + delta_h -399.860 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -1.84024E+1 0E+0 2.08861E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 1.000e- + 3.000Cl- + 1.000Zr+4 + log_k 40.720 + delta_h -349.640 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.05342E+1 0E+0 1.82629E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000e- + 2.000F- + 1.000Zr+4 + log_k 32.610 + delta_h -323.200 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -2.40121E+1 0E+0 1.68819E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 1.000e- + 3.000F- + 1.000Zr+4 + log_k 2.800 + delta_h -181.550 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -2.90061E+1 0E+0 9.483E+3 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O + log_k -41.050 + delta_h 257.133 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic 3.9977E+0 0E+0 -1.3431E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O + log_k -14.640 + delta_h 6.960 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.34207E+1 0E+0 -3.63546E+2 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = - 2.000e- + 2.000Cl- + log_k 45.980 + delta_h -334.160 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.25622E+1 0E+0 1.74544E+4 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 2.000H+ + 2.000e- + log_k 0.000 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 2.000H+ + 2.000e- + 0.500O2 + log_k -41.500 + delta_h 235.759 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -1.96857E-1 0E+0 -1.23145E+4 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat new file mode 100644 index 00000000..db5f492b --- /dev/null +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat @@ -0,0 +1,17148 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) + -dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0440 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k -85.990 +# delta_h 559.526 kJ/mol +# +# -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SOLUTION_SPECIES + +1.000H2O = H2O + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + #-llnl_gamma 6.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + #-llnl_gamma 9.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + #-llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + #-llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + #-llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + #-llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + #-llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + #-llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + #-llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + #-llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 + #-llnl_gamma 5.7 + log_k -60.378 #95SIL/BID + delta_h 401.958 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 1.00423E+1 0E+0 -2.09957E+4 0E+0 0E+0 + +1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 + #-llnl_gamma 11.6 + log_k -22.713 + delta_h 70.819 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -1.03056E+1 0E+0 -3.6991E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ + #-llnl_gamma 4.1 + log_k -15.375 + delta_h 104.337 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 2.90403E+0 0E+0 -5.44989E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 + #-llnl_gamma 5.7 + log_k -20.858 + delta_h 117.956 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic -1.92614E-1 0E+0 -6.16124E+3 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 + #-llnl_gamma 3.4 + log_k -134.050 + delta_h 848.886 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic 1.46682E+1 0E+0 -4.43403E+4 0E+0 0E+0 + +4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 + #-llnl_gamma 5.7 + log_k -18.770 #04CHI + delta_h 137.593 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic 5.33522E+0 0E+0 -7.18697E+3 0E+0 0E+0 + +5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 + #-llnl_gamma 8.2 + log_k 9.128 + delta_h -85.176 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -5.79459E+0 0E+0 4.44902E+3 0E+0 0E+0 + +1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ + #-llnl_gamma 4.1 + log_k -18.858 + delta_h 146.652 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 6.8347E+0 0E+0 -7.66013E+3 0E+0 0E+0 + +1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 + #-llnl_gamma 5.7 + log_k -27.468 + delta_h 217.605 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 1.06551E+1 0E+0 -1.13663E+4 0E+0 0E+0 + +1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 + #-llnl_gamma 8.2 + log_k 8.488 + delta_h -98.882 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -8.83577E+0 0E+0 5.16493E+3 0E+0 0E+0 + +1.000H2O - 0.500O2 = H2 + #-llnl_gamma 3.4 + log_k -46.075 + delta_h 275.563 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic 2.20149E+0 0E+0 -1.43936E+4 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) + #-llnl_gamma 3.4 + log_k -2.975 + delta_h 139.873 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 2.15297E+1 0E+0 -7.30606E+3 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 - 2.000O2 = HS- + #-llnl_gamma 3.6 + log_k -138.290 + delta_h 868.772 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic 1.39121E+1 0E+0 -4.53791E+4 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- + #-llnl_gamma 3.6 + log_k -90.410 + delta_h 593.532 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 1.35722E+1 0E+0 -3.10023E+4 0E+0 0E+0 + +1.000I- + 1.500O2 = IO3- + #-llnl_gamma 3.6 + log_k 17.425 + delta_h -144.719 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic -7.92864E+0 0E+0 7.55919E+3 0E+0 0E+0 + +1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 + #-llnl_gamma 3.4 + log_k -62.080 + delta_h 387.242 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic 5.76179E+0 0E+0 -2.0227E+4 0E+0 0E+0 + +1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 + #-llnl_gamma 8.2 + log_k -17.908 + delta_h 168.720 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 1.16508E+1 0E+0 -8.81282E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 + #-llnl_gamma 11.6 + log_k -11.178 + delta_h -9.620 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.28628E+1 0E+0 5.02461E+2 0E+0 0E+0 + +1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ + #-llnl_gamma 4.1 + log_k -1.908 + delta_h 22.434 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic 2.02267E+0 0E+0 -1.17178E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + #-llnl_gamma 3.4 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ + #-llnl_gamma 4.1 + log_k 25.718 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.57175E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 + #-llnl_gamma 8.2 + log_k -3.808 + delta_h 87.987 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 1.16071E+1 0E+0 -4.59585E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 + #-llnl_gamma 11.6 + log_k -4.048 + delta_h -61.547 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.483E+1 0E+0 3.21479E+3 0E+0 0E+0 + +1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ + #-llnl_gamma 4.1 + log_k -5.678 + delta_h 51.791 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.39579E+0 0E+0 -2.7052E+3 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 + #-llnl_gamma 4.7 + log_k -133.410 + delta_h 856.296 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic 1.66064E+1 0E+0 -4.47274E+4 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 + #-llnl_gamma 4.7 + log_k -118.285 + delta_h 761.149 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic 1.50624E+1 0E+0 -3.97575E+4 0E+0 0E+0 + +1.000SO4-2 - 0.500O2 = SO3-2 + #-llnl_gamma 4.7 + log_k -46.615 + delta_h 272.213 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic 1.0746E+0 0E+0 -1.42187E+4 0E+0 0E+0 + +1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 + #-llnl_gamma 3.4 + log_k 21.255 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1255E+1 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 - 0.500O2 = SeO3-2 + #-llnl_gamma 4.7 + log_k -14.955 #05OLI/NOL + delta_h 90.273 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic 8.60128E-1 0E+0 -4.71528E+3 0E+0 0E+0 + +1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 + #-llnl_gamma 11.6 + log_k 30.015 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -301.657 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -2.2833E+1 0E+0 1.57566E+4 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- + #-llnl_gamma 3.6 + log_k 35.063 + delta_h -113.957 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 1.50982E+1 0E+0 5.95235E+3 0E+0 0E+0 + +1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 + #-llnl_gamma 4.7 + log_k -32.298 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.22975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 + #-llnl_gamma 8.2 + log_k -30.848 #92GRE/FUG + delta_h 241.982 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 1.15458E+1 0E+0 -1.26396E+4 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 + #-llnl_gamma 11.6 + log_k -33.955 #92GRE/FUG + delta_h 135.903 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.01459E+1 0E+0 -7.0987E+3 0E+0 0E+0 + +1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ + #-llnl_gamma 4.1 + log_k -20.018 + delta_h 133.755 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 3.41525E+0 0E+0 -6.98647E+3 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + #-llnl_gamma 5.7 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + #-llnl_gamma 3.6 + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + #-llnl_gamma 18.1 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + #-llnl_gamma 4.1 + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + #-llnl_gamma 5.7 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + #-llnl_gamma 18.1 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + #-llnl_gamma 3.6 + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + #-llnl_gamma 5.5 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + #-llnl_gamma 5.5 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + #-llnl_gamma 4.7 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + #-llnl_gamma 3.6 + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + #-llnl_gamma 5.5 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + #-llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + #-llnl_gamma 18.1 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + #-llnl_gamma 8.2 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + #-llnl_gamma 5.7 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + #-llnl_gamma 4.1 + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + #-llnl_gamma 18.1 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + #-llnl_gamma 5.7 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + #-llnl_gamma 4.1 + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + #-llnl_gamma 3.6 + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + #-llnl_gamma 4.1 + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + #-llnl_gamma 6.7 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + #-llnl_gamma 3.4 + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + #-llnl_gamma 3.6 + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + #-llnl_gamma 3.4 + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + #-llnl_gamma 3.6 + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + #-llnl_gamma 3.6 + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + #-llnl_gamma 6.7 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + #-llnl_gamma 3.6 + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + #-llnl_gamma 3.6 + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 + #-llnl_gamma 4.7 + log_k 181.915 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.81915E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + #-llnl_gamma 3.6 + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + #-llnl_gamma 3.4 + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + #-llnl_gamma 3.6 + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + #-llnl_gamma 4.7 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + #-llnl_gamma 3.6 + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + #-llnl_gamma 3.4 + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + #-llnl_gamma 3.6 + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + #-llnl_gamma 4.7 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + #-llnl_gamma 6.7 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + #-llnl_gamma 3.4 + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + #-llnl_gamma 3.6 + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + #-llnl_gamma 4.7 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + #-llnl_gamma 3.4 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + #-llnl_gamma 5.5 + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + #-llnl_gamma 5.5 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + #-llnl_gamma 5.5 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + #-llnl_gamma 5.5 + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + #-llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + #-llnl_gamma 5.5 + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + #-llnl_gamma 5.5 + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + #-llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + #-llnl_gamma 5.7 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + #-llnl_gamma 4.1 + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + #-llnl_gamma 5.5 + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + #-llnl_gamma 5.5 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + #-llnl_gamma 5.5 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + #-llnl_gamma 5.5 + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + #-llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + #-llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + #-llnl_gamma 5.7 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + #-llnl_gamma 5.5 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + #-llnl_gamma 4.1 + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + #-llnl_gamma 3.4 + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + #-llnl_gamma 3.6 + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + #-llnl_gamma 3.4 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + #-llnl_gamma 3.6 + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + #-llnl_gamma 5.5 + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + #-llnl_gamma 5.5 + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + #-llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + #-llnl_gamma 4.1 + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + #-llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + #-llnl_gamma 5.5 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + #-llnl_gamma 5.5 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + #-llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + #-llnl_gamma 5.7 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + #-llnl_gamma 4.1 + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + #-llnl_gamma 3.4 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + #-llnl_gamma 3.6 + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + #-llnl_gamma 5.7 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + #-llnl_gamma 3.4 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + #-llnl_gamma 5.5 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + #-llnl_gamma 5.5 + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + #-llnl_gamma 5.5 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + #-llnl_gamma 4.1 + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + #-llnl_gamma 3.6 + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 + #-llnl_gamma 18.1 + log_k 16.398 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + #-llnl_gamma 5.5 + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + #-llnl_gamma 5.5 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + #-llnl_gamma 5.5 + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + #-llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + #-llnl_gamma 5.5 + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + #-llnl_gamma 5.5 + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + #-llnl_gamma 5.5 + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + #-llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + #-llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + #-llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + #-llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + #-llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + #-llnl_gamma 5.5 + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + #-llnl_gamma 5.5 + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + #-llnl_gamma 5.5 + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + #-llnl_gamma 5.5 + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + #-llnl_gamma 5.5 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + #-llnl_gamma 5.5 + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + #-llnl_gamma 4.1 + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + #-llnl_gamma 3.6 + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + #-llnl_gamma 5.7 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + #-llnl_gamma 4.1 + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + #-llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + #-llnl_gamma 4.1 + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + #-llnl_gamma 3.4 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + #-llnl_gamma 3.6 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + #-llnl_gamma 6.7 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + #-llnl_gamma 3.6 + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + #-llnl_gamma 3.4 + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + #-llnl_gamma 3.4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + #-llnl_gamma 6.7 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + #-llnl_gamma 3.4 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + #-llnl_gamma 3.6 + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + #-llnl_gamma 4.7 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + #-llnl_gamma 3.6 + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + #-llnl_gamma 3.6 + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + #-llnl_gamma 3.6 + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + #-llnl_gamma 3.6 + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + #-llnl_gamma 3.4 + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + #-llnl_gamma 4.1 + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + #-llnl_gamma 4.1 + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + #-llnl_gamma 3.4 + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000Cl- = BaCl+ + #-llnl_gamma 4.1 + log_k 0.060 + delta_h 11.481 #kJ/mol + # Enthalpy of formation: -690.399 #kJ/mol #97SVE/SHO + -analytic 2.07138E+0 0E+0 -5.99694E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + #-llnl_gamma 4.1 + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO + #-llnl_gamma 3.4 + log_k -31.395 + delta_h 262.373 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 1.45707E+1 0E+0 -1.37047E+4 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + #-llnl_gamma 3.4 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + #-llnl_gamma 5.5 + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + #-llnl_gamma 5.5 + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + #-llnl_gamma 3.6 + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + #-llnl_gamma 5.5 + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + #-llnl_gamma 5.5 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + #-llnl_gamma 4.1 + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + #-llnl_gamma 5.5 + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + #-llnl_gamma 4.1 + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + #-llnl_gamma 3.4 + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + #-llnl_gamma 5.5 + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + #-llnl_gamma 5.5 + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + #-llnl_gamma 5.5 + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + #-llnl_gamma 5.5 + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + #-llnl_gamma 5.5 + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + #-llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + #-llnl_gamma 5.5 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + #-llnl_gamma 3.4 + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + #-llnl_gamma 5.5 + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + #-llnl_gamma 3.6 + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + #-llnl_gamma 5.5 + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + #-llnl_gamma 4.1 + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + #-llnl_gamma 5.5 + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + #-llnl_gamma 5.5 + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + #-llnl_gamma 5.7 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + #-llnl_gamma 5.7 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + #-llnl_gamma 5.7 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + #-llnl_gamma 5.7 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NO3- = Ca(NO3)+ + #-llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NO3- = Ca(NO3)2 + #-llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + #-llnl_gamma 5.5 + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + #-llnl_gamma 5.5 + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + #-llnl_gamma 4.1 + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + #-llnl_gamma 5.5 + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + #-llnl_gamma 5.5 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + #-llnl_gamma 3.6 + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + #-llnl_gamma 5.5 + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + #-llnl_gamma 3.4 + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + #-llnl_gamma 3.4 + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + #-llnl_gamma 3.4 + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + #-llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + #-llnl_gamma 5.5 + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + #-llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + #-llnl_gamma 3.4 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + #-llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + #-llnl_gamma 11.6 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + #-llnl_gamma 3.4 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000Cl- = CaCl+ + #-llnl_gamma 4.1 + log_k -0.290 #97SVE/SHO + delta_h 7.150 #kJ/mol + # Enthalpy of formation: -702.93 #kJ/mol + -analytic 9.62624E-1 0E+0 -3.7347E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Cl- = CaCl2 + #-llnl_gamma 3.4 + log_k -0.640 #97SVE/SHO + delta_h -5.857 #kJ/mol + # Enthalpy of formation: -883.016 #kJ/mol + -analytic -1.6661E+0 0E+0 3.05932E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + #-llnl_gamma 3.4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + #-llnl_gamma 4.1 + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + #-llnl_gamma 4.1 + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + #-llnl_gamma 3.4 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + #-llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + #-llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + #-llnl_gamma 4.7 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + #-llnl_gamma 3.4 + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + #-llnl_gamma 4.7 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + #-llnl_gamma 4.1 + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + #-llnl_gamma 3.4 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + #-llnl_gamma 3.6 + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + #-llnl_gamma 4.7 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + #-llnl_gamma 3.4 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + #-llnl_gamma 5.7 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + #-llnl_gamma 5.7 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + #-llnl_gamma 5.7 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + #-llnl_gamma 5.7 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + #-llnl_gamma 4.1 + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + #-llnl_gamma 3.4 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + #-llnl_gamma 4.1 + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + #-llnl_gamma 3.4 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + #-llnl_gamma 3.6 + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + #-llnl_gamma 4.7 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + #-llnl_gamma 3.4 + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + #-llnl_gamma 3.4 + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + #-llnl_gamma 4.7 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ + #-llnl_gamma 4.1 + log_k 58.265 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 + #-llnl_gamma 3.4 + log_k 115.380 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1538E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- + #-llnl_gamma 3.6 + log_k 171.875 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71875E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 + #-llnl_gamma 4.7 + log_k 228.690 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2869E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + #-llnl_gamma 3.4 + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + #-llnl_gamma 11.6 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + #-llnl_gamma 4.1 + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + #-llnl_gamma 3.4 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + #-llnl_gamma 3.6 + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + #-llnl_gamma 4.1 + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + #-llnl_gamma 3.4 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + #-llnl_gamma 3.6 + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + #-llnl_gamma 4.7 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + #-llnl_gamma 3.4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + #-llnl_gamma 4.1 + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + #-llnl_gamma 4.1 + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + #-llnl_gamma 3.4 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + #-llnl_gamma 3.6 + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + #-llnl_gamma 4.7 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 + #-llnl_gamma 3.4 + log_k -4.215 + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 1.21543E+0 0E+0 -1.61908E+3 0E+0 0E+0 + +1.000Cl- + 2.000O2 = ClO4- + #-llnl_gamma 3.6 + log_k -15.810 + delta_h 63.248 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic -4.72944E+0 0E+0 -3.30367E+3 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + #-llnl_gamma 5.5 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + #-llnl_gamma 5.5 + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + #-llnl_gamma 5.5 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + #-llnl_gamma 3.6 + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + #-llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + #-llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + #-llnl_gamma 5.5 + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + #-llnl_gamma 5.5 + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + #-llnl_gamma 5.5 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + #-llnl_gamma 5.5 + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + #-llnl_gamma 3.6 + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + #-llnl_gamma 4.1 + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + #-llnl_gamma 5.7 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + #-llnl_gamma 4.1 + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + #-llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + #-llnl_gamma 4.1 + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + #-llnl_gamma 3.4 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + #-llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + #-llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + #-llnl_gamma 3.4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + #-llnl_gamma 4.1 + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + #-llnl_gamma 3.4 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + #-llnl_gamma 4.1 + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + #-llnl_gamma 3.4 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + #-llnl_gamma 3.6 + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + #-llnl_gamma 4.7 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ + #-llnl_gamma 4.1 + log_k 57.525 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7525E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + #-llnl_gamma 3.4 + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + #-llnl_gamma 8.2 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + #-llnl_gamma 11.6 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + #-llnl_gamma 3.4 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + #-llnl_gamma 4.1 + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + #-llnl_gamma 3.4 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + #-llnl_gamma 3.6 + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + #-llnl_gamma 4.7 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + #-llnl_gamma 4.1 + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + #-llnl_gamma 4.1 + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + #-llnl_gamma 3.4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + #-llnl_gamma 4.1 + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + #-llnl_gamma 3.4 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + #-llnl_gamma 3.4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + #-llnl_gamma 4.1 + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + #-llnl_gamma 4.7 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + #-llnl_gamma 4.1 + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + #-llnl_gamma 5.7 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + #-llnl_gamma 4.1 + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + #-llnl_gamma 3.4 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + #-llnl_gamma 3.6 + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + #-llnl_gamma 4.7 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + #-llnl_gamma 4.7 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + #-llnl_gamma 6.7 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + #-llnl_gamma 6.7 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + #-llnl_gamma 9.6 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + #-llnl_gamma 3.6 + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + #-llnl_gamma 3.4 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + #-llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + #-llnl_gamma 11.6 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + #-llnl_gamma 4.7 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + #-llnl_gamma 15.9 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + #-llnl_gamma 5.7 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + #-llnl_gamma 4.1 + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + #-llnl_gamma 5.7 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + #-llnl_gamma 4.1 + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + #-llnl_gamma 5.7 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + #-llnl_gamma 4.1 + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + #-llnl_gamma 3.4 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + #-llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + #-llnl_gamma 4.1 + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + #-llnl_gamma 5.5 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + #-llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + #-llnl_gamma 5.5 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + #-llnl_gamma 3.4 + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + #-llnl_gamma 3.4 + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + #-llnl_gamma 3.4 + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + #-llnl_gamma 3.4 + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + #-llnl_gamma 3.4 + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + #-llnl_gamma 4.1 + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + #-llnl_gamma 3.4 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + #-llnl_gamma 3.6 + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + #-llnl_gamma 3.4 + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + #-llnl_gamma 5.5 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + #-llnl_gamma 5.5 + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + #-llnl_gamma 5.5 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + #-llnl_gamma 4.1 + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + #-llnl_gamma 3.6 + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + #-llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + #-llnl_gamma 3.6 + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + #-llnl_gamma 5.5 + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + #-llnl_gamma 5.5 + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + #-llnl_gamma 5.7 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + #-llnl_gamma 5.7 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + #-llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + #-llnl_gamma 5.5 + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + #-llnl_gamma 5.5 + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + #-llnl_gamma 5.5 + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + #-llnl_gamma 5.5 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + #-llnl_gamma 3.4 + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + #-llnl_gamma 6.7 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + #-llnl_gamma 5.5 + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + #-llnl_gamma 5.5 + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + #-llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + #-llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + #-llnl_gamma 5.5 + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + #-llnl_gamma 5.5 + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + #-llnl_gamma 5.7 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + #-llnl_gamma 4.1 + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + #-llnl_gamma 5.7 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + #-llnl_gamma 4.1 + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + #-llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + #-llnl_gamma 4.1 + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + #-llnl_gamma 3.4 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + #-llnl_gamma 5.7 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + #-llnl_gamma 4.1 + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + #-llnl_gamma 3.4 + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + #-llnl_gamma 4.7 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + #-llnl_gamma 6.7 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + #-llnl_gamma 5.5 + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + #-llnl_gamma 5.5 + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + #-llnl_gamma 5.5 + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + #-llnl_gamma 5.5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + #-llnl_gamma 5.5 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + #-llnl_gamma 6.7 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + #-llnl_gamma 9.6 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + #-llnl_gamma 5.5 + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + #-llnl_gamma 5.5 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + #-llnl_gamma 5.5 + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + #-llnl_gamma 5.5 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + #-llnl_gamma 4.1 + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + #-llnl_gamma 5.7 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + #-llnl_gamma 5.5 + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + #-llnl_gamma 5.5 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + #-llnl_gamma 5.5 + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + #-llnl_gamma 5.5 + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + #-llnl_gamma 5.5 + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + #-llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + #-llnl_gamma 5.5 + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + #-llnl_gamma 5.5 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + #-llnl_gamma 3.4 + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + #-llnl_gamma 4.1 + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + #-llnl_gamma 4.1 + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + #-llnl_gamma 3.4 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + #-llnl_gamma 4.1 + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + #-llnl_gamma 5.7 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + #-llnl_gamma 5.7 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + #-llnl_gamma 5.7 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + #-llnl_gamma 5.7 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + #-llnl_gamma 5.7 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + #-llnl_gamma 5.5 + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + #-llnl_gamma 5.5 + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + #-llnl_gamma 5.5 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + #-llnl_gamma 5.5 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + #-llnl_gamma 5.5 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + #-llnl_gamma 5.5 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + #-llnl_gamma 5.5 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + #-llnl_gamma 5.5 + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + #-llnl_gamma 5.5 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + #-llnl_gamma 4.1 + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + #-llnl_gamma 5.7 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + #-llnl_gamma 3.4 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + #-llnl_gamma 5.5 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + #-llnl_gamma 5.5 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + #-llnl_gamma 5.5 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + #-llnl_gamma 5.5 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + #-llnl_gamma 4.1 + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + #-llnl_gamma 3.4 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + #-llnl_gamma 5.5 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + #-llnl_gamma 3.6 + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + #-llnl_gamma 3.6 + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + #-llnl_gamma 4.7 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + #-llnl_gamma 5.5 + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + #-llnl_gamma 5.5 + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + #-llnl_gamma 5.5 + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + #-llnl_gamma 5.5 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + #-llnl_gamma 5.5 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + #-llnl_gamma 5.5 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + #-llnl_gamma 3.4 + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + #-llnl_gamma 4.1 + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + #-llnl_gamma 3.6 + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + #-llnl_gamma 4.1 + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + #-llnl_gamma 3.4 + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + #-llnl_gamma 5.5 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + #-llnl_gamma 5.5 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + #-llnl_gamma 11.6 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + #-llnl_gamma 15.9 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + #-llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + #-llnl_gamma 4.1 + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + #-llnl_gamma 3.4 + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + #-llnl_gamma 3.6 + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + #-llnl_gamma 4.1 + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + #-llnl_gamma 5.7 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + #-llnl_gamma 3.4 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + #-llnl_gamma 4.1 + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + #-llnl_gamma 3.4 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + #-llnl_gamma 3.6 + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + #-llnl_gamma 3.6 + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + #-llnl_gamma 4.1 + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + #-llnl_gamma 4.1 + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + #-llnl_gamma 5.7 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + #-llnl_gamma 4.1 + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + #-llnl_gamma 3.4 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + #-llnl_gamma 4.1 + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + #-llnl_gamma 4.1 + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + #-llnl_gamma 5.7 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + #-llnl_gamma 5.7 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + #-llnl_gamma 4.1 + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + #-llnl_gamma 5.7 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + #-llnl_gamma 5.5 + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + #-llnl_gamma 4.7 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + #-llnl_gamma 4.7 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + #-llnl_gamma 5.5 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + #-llnl_gamma 5.5 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + #-llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + #-llnl_gamma 5.5 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + #-llnl_gamma 5.5 + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + #-llnl_gamma 6.7 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + #-llnl_gamma 3.6 + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + #-llnl_gamma 3.6 + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + #-llnl_gamma 3.6 + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + #-llnl_gamma 3.6 + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + #-llnl_gamma 3.6 + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + #-llnl_gamma 5.5 + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + #-llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + #-llnl_gamma 5.5 + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + #-llnl_gamma 3.6 + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + #-llnl_gamma 3.6 + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + #-llnl_gamma 5.5 + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + #-llnl_gamma 5.5 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + #-llnl_gamma 5.5 + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + #-llnl_gamma 5.5 + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + #-llnl_gamma 5.5 + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + #-llnl_gamma 3.4 + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + #-llnl_gamma 3.4 + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + #-llnl_gamma 3.4 + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + #-llnl_gamma 4.7 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + #-llnl_gamma 5.5 + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + #-llnl_gamma 5.5 + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + #-llnl_gamma 3.4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + #-llnl_gamma 3.6 + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + #-llnl_gamma 5.5 + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + #-llnl_gamma 5.5 + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + #-llnl_gamma 3.4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + #-llnl_gamma 5.5 + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + #-llnl_gamma 3.4 + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + #-llnl_gamma 3.4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + #-llnl_gamma 3.4 + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + #-llnl_gamma 3.4 + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + #-llnl_gamma 5.5 + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + #-llnl_gamma 5.5 + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + #-llnl_gamma 5.5 + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + #-llnl_gamma 3.4 + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + #-llnl_gamma 3.6 + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + #-llnl_gamma 3.6 + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + #-llnl_gamma 5.5 + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + #-llnl_gamma 5.5 + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + #-llnl_gamma 3.4 + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + #-llnl_gamma 5.5 + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + #-llnl_gamma 5.5 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + #-llnl_gamma 5.5 + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + #-llnl_gamma 3.6 + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + #-llnl_gamma 3.6 + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000Cl- = HCl + #-llnl_gamma 3.4 + log_k -0.710 #97TAG/ZOT + delta_h -12.298 #kJ/mol + # Enthalpy of formation: -179.377 #kJ/mol + -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + #-llnl_gamma 3.6 + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + #-llnl_gamma 4.7 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + #-llnl_gamma 3.6 + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + #-llnl_gamma 4.7 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + #-llnl_gamma 5.5 + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + #-llnl_gamma 3.6 + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- + #-llnl_gamma 3.6 + log_k -17.215 + delta_h 139.777 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 7.27284E+0 0E+0 -7.30105E+3 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + #-llnl_gamma 9.6 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + #-llnl_gamma 8.2 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + #-llnl_gamma 3.4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + #-llnl_gamma 3.6 + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + #-llnl_gamma 4.7 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + #-llnl_gamma 3.4 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + #-llnl_gamma 8.2 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + #-llnl_gamma 8.2 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + #-llnl_gamma 5.7 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + #-llnl_gamma 8.2 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + #-llnl_gamma 5.7 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + #-llnl_gamma 4.1 + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + #-llnl_gamma 3.4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + #-llnl_gamma 8.2 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + #-llnl_gamma 8.2 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + #-llnl_gamma 5.7 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + #-llnl_gamma 4.1 + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + #-llnl_gamma 3.6 + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + #-llnl_gamma 5.7 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + #-llnl_gamma 3.6 + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + #-llnl_gamma 5.7 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + #-llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + #-llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + #-llnl_gamma 3.4 + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + #-llnl_gamma 6.7 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + #-llnl_gamma 4.1 + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + #-llnl_gamma 3.6 + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + #-llnl_gamma 5.7 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + #-llnl_gamma 4.1 + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + #-llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + #-llnl_gamma 4.1 + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- + #-llnl_gamma 3.6 + log_k 24.825 + delta_h -160.886 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic -3.36098E+0 0E+0 8.40365E+3 0E+0 0E+0 + +2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- + #-llnl_gamma 3.6 + log_k 16.195 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 0.500O2 = IO- + #-llnl_gamma 3.6 + log_k -1.005 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.005E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 2.000O2 = IO4- + #-llnl_gamma 3.6 + log_k 7.000 + delta_h -70.413 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic -5.33581E+0 0E+0 3.67792E+3 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + #-llnl_gamma 5.5 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + #-llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + #-llnl_gamma 3.6 + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + #-llnl_gamma 3.4 + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000NO3- = K(NO3) + #-llnl_gamma 3.4 + log_k -0.150 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + #-llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2O = K(OH) + #-llnl_gamma 3.4 + log_k -14.460 #76BAE/MES + delta_h 66.438 #kJ/mol + # Enthalpy of formation: -471.532 #kJ/mol + -analytic -2.82058E+0 0E+0 -3.47029E+3 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + #-llnl_gamma 6.7 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000SO4-2 = K(SO4)- + #-llnl_gamma 3.6 + log_k 0.880 #97SVE/SHO + delta_h 2.949 #kJ/mol + # Enthalpy of formation: -1158.53 #kJ/mol + -analytic 1.39664E+0 0E+0 -1.54037E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + #-llnl_gamma 3.4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000Cl- = KCl + #-llnl_gamma 3.4 + log_k -0.500 #97MAR/SMI + delta_h 4.184 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -415.036 #kJ/mol + -analytic 2.33004E-1 0E+0 -2.18545E+2 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + #-llnl_gamma 3.4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + #-llnl_gamma 3.4 + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + #-llnl_gamma 4.7 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + #-llnl_gamma 3.4 + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + #-llnl_gamma 5.5 + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + #-llnl_gamma 5.5 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + #-llnl_gamma 5.5 + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + #-llnl_gamma 4.1 + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + #-llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + #-llnl_gamma 5.5 + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + #-llnl_gamma 5.5 + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + #-llnl_gamma 3.4 + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + #-llnl_gamma 5.5 + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + #-llnl_gamma 4.1 + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + #-llnl_gamma 5.5 + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + #-llnl_gamma 5.7 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + #-llnl_gamma 5.7 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + #-llnl_gamma 5.7 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + #-llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + #-llnl_gamma 4.1 + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + #-llnl_gamma 5.5 + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + #-llnl_gamma 5.5 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + #-llnl_gamma 3.6 + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + #-llnl_gamma 3.4 + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + #-llnl_gamma 3.4 + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + #-llnl_gamma 3.4 + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + #-llnl_gamma 5.5 + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + #-llnl_gamma 11.6 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + #-llnl_gamma 4.1 + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + #-llnl_gamma 4.1 + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + #-llnl_gamma 4.1 + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + #-llnl_gamma 4.1 + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + #-llnl_gamma 3.4 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + #-llnl_gamma 3.4 + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + #-llnl_gamma 3.4 + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + #-llnl_gamma 4.7 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + #-llnl_gamma 4.1 + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + #-llnl_gamma 3.4 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + #-llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + #-llnl_gamma 5.7 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + #-llnl_gamma 4.1 + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + #-llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + #-llnl_gamma 4.1 + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + #-llnl_gamma 3.4 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + #-llnl_gamma 3.6 + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + #-llnl_gamma 4.7 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + #-llnl_gamma 3.4 + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + #-llnl_gamma 3.4 + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + #-llnl_gamma 4.1 + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + #-llnl_gamma 3.4 + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 + #-llnl_gamma 8.2 + log_k -4.013 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0125E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + #-llnl_gamma 8.2 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + #-llnl_gamma 4.1 + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + #-llnl_gamma 4.1 + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + #-llnl_gamma 4.1 + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + #-llnl_gamma 3.4 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + #-llnl_gamma 3.6 + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + #-llnl_gamma 4.1 + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + #-llnl_gamma 3.4 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + #-llnl_gamma 3.6 + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + #-llnl_gamma 4.7 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + #-llnl_gamma 6.7 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + #-llnl_gamma 9.6 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + #-llnl_gamma 4.1 + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- + #-llnl_gamma 3.6 + log_k -20.323 + delta_h 123.303 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.27914E+0 0E+0 -6.44053E+3 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 + #-llnl_gamma 4.7 + log_k -32.440 + delta_h 151.890 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic -5.83005E+0 0E+0 -7.93376E+3 0E+0 0E+0 + +1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 + #-llnl_gamma 6.7 + log_k -48.508 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.85075E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 + #-llnl_gamma 8.2 + log_k -42.733 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.27325E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + #-llnl_gamma 9.6 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + #-llnl_gamma 4.1 + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + #-llnl_gamma 6.7 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + #-llnl_gamma 9.6 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + #-llnl_gamma 13.4 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + #-llnl_gamma 18.1 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + #-llnl_gamma 4.1 + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + #-llnl_gamma 3.6 + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + #-llnl_gamma 5.5 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + #-llnl_gamma 3.4 + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + #-llnl_gamma 5.5 + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + #-llnl_gamma 3.6 + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + #-llnl_gamma 3.4 + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000NO3- = Na(NO3) + #-llnl_gamma 3.4 + log_k -0.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + #-llnl_gamma 5.5 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2O = Na(OH) + #-llnl_gamma 3.4 + log_k -14.750 #95pok/hel + delta_h 53.395 #kJ/mol + # Enthalpy of formation: -472.774 #kJ/mol + -analytic -5.39561E+0 0E+0 -2.78901E+3 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + #-llnl_gamma 3.6 + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +1.000Na+ + 1.000SO4-2 = Na(SO4)- + #-llnl_gamma 3.6 + log_k 0.940 #99cap/hef + delta_h -2.810 #kJ/mol + # Enthalpy of formation: -1152.49 #kJ/mol + -analytic 4.4771E-1 0E+0 1.46776E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + #-llnl_gamma 3.4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + #-llnl_gamma 3.4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000Cl- = NaCl + #-llnl_gamma 3.4 + log_k -0.500 #04smi/mar + delta_h 2.000 #kJ/mol #04SMI/MAR + # Enthalpy of formation: -405.42 #kJ/mol + -analytic -1.49616E-1 0E+0 -1.04467E+2 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + #-llnl_gamma 3.4 + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + #-llnl_gamma 3.4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + #-llnl_gamma 3.4 + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + #-llnl_gamma 4.7 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + #-llnl_gamma 5.7 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + #-llnl_gamma 4.1 + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + #-llnl_gamma 3.4 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + #-llnl_gamma 4.7 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + #-llnl_gamma 5.5 + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + #-llnl_gamma 5.5 + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + #-llnl_gamma 5.5 + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + #-llnl_gamma 5.5 + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + #-llnl_gamma 5.5 + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + #-llnl_gamma 3.4 + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + #-llnl_gamma 4.7 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + #-llnl_gamma 5.5 + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + #-llnl_gamma 5.5 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + #-llnl_gamma 4.7 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + #-llnl_gamma 6.7 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + #-llnl_gamma 5.5 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + #-llnl_gamma 5.5 + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + #-llnl_gamma 5.5 + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + #-llnl_gamma 5.5 + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + #-llnl_gamma 5.5 + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + #-llnl_gamma 3.4 + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + #-llnl_gamma 3.4 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + #-llnl_gamma 5.5 + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + #-llnl_gamma 5.5 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + #-llnl_gamma 5.7 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + #-llnl_gamma 5.7 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + #-llnl_gamma 5.7 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + #-llnl_gamma 5.7 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + #-llnl_gamma 4.1 + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + #-llnl_gamma 3.4 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + #-llnl_gamma 5.5 + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + #-llnl_gamma 5.5 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + #-llnl_gamma 5.5 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + #-llnl_gamma 4.1 + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + #-llnl_gamma 3.4 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + #-llnl_gamma 4.7 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + #-llnl_gamma 5.5 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + #-llnl_gamma 3.6 + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + #-llnl_gamma 5.5 + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + #-llnl_gamma 5.5 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + #-llnl_gamma 5.5 + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + #-llnl_gamma 3.4 + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + #-llnl_gamma 3.4 + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + #-llnl_gamma 4.7 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + #-llnl_gamma 4.1 + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + #-llnl_gamma 3.4 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + #-llnl_gamma 3.6 + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ + #-llnl_gamma 4.1 + log_k 57.795 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7795E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 + #-llnl_gamma 3.4 + log_k 114.280 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1428E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + #-llnl_gamma 3.4 + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + #-llnl_gamma 8.2 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + #-llnl_gamma 11.6 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + #-llnl_gamma 4.1 + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + #-llnl_gamma 4.1 + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + #-llnl_gamma 3.4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + #-llnl_gamma 3.6 + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + #-llnl_gamma 4.1 + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + #-llnl_gamma 3.6 + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + #-llnl_gamma 4.1 + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + #-llnl_gamma 3.6 + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + #-llnl_gamma 6.7 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + #-llnl_gamma 9.6 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + #-llnl_gamma 18.1 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + #-llnl_gamma 5.5 + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + #-llnl_gamma 5.5 + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + #-llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + #-llnl_gamma 5.5 + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + #-llnl_gamma 5.5 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + #-llnl_gamma 5.7 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + #-llnl_gamma 8.2 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + #-llnl_gamma 4.1 + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + #-llnl_gamma 5.7 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + #-llnl_gamma 3.4 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + #-llnl_gamma 4.1 + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + #-llnl_gamma 3.4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + #-llnl_gamma 4.7 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + #-llnl_gamma 5.5 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + #-llnl_gamma 5.5 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + #-llnl_gamma 5.5 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + #-llnl_gamma 4.1 + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + #-llnl_gamma 3.4 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + #-llnl_gamma 3.6 + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + #-llnl_gamma 8.2 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + #-llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + #-llnl_gamma 8.2 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + #-llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + #-llnl_gamma 4.1 + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + #-llnl_gamma 3.4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + #-llnl_gamma 4.1 + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + #-llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + #-llnl_gamma 5.5 + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + #-llnl_gamma 5.5 + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + #-llnl_gamma 5.5 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + #-llnl_gamma 3.4 + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + #-llnl_gamma 4.7 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + #-llnl_gamma 3.6 + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + #-llnl_gamma 6.7 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + #-llnl_gamma 9.6 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + #-llnl_gamma 9.6 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + #-llnl_gamma 5.5 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + #-llnl_gamma 5.5 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + #-llnl_gamma 5.5 + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + #-llnl_gamma 5.5 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + #-llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + #-llnl_gamma 3.4 + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + #-llnl_gamma 4.7 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + #-llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + #-llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + #-llnl_gamma 5.5 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + #-llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + #-llnl_gamma 5.5 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + #-llnl_gamma 4.1 + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + #-llnl_gamma 3.4 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + #-llnl_gamma 3.6 + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + #-llnl_gamma 5.5 + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + #-llnl_gamma 5.5 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + #-llnl_gamma 3.4 + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + #-llnl_gamma 3.6 + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + #-llnl_gamma 3.4 + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + #-llnl_gamma 4.1 + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + #-llnl_gamma 3.4 + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + #-llnl_gamma 4.1 + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + #-llnl_gamma 3.4 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + #-llnl_gamma 4.1 + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + #-llnl_gamma 3.6 + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + #-llnl_gamma 3.4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + #-llnl_gamma 3.6 + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + #-llnl_gamma 6.7 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + #-llnl_gamma 8.2 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + #-llnl_gamma 5.7 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + #-llnl_gamma 4.1 + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + #-llnl_gamma 5.7 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + #-llnl_gamma 4.1 + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + #-llnl_gamma 3.6 + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + #-llnl_gamma 6.7 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + #-llnl_gamma 3.4 + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + #-llnl_gamma 3.6 + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + #-llnl_gamma 4.1 + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + #-llnl_gamma 3.6 + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + #-llnl_gamma 3.4 + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + #-llnl_gamma 4.7 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + #-llnl_gamma 4.1 + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + #-llnl_gamma 3.4 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + #-llnl_gamma 3.6 + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + #-llnl_gamma 4.1 + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + #-llnl_gamma 3.4 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + #-llnl_gamma 4.1 + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + #-llnl_gamma 3.4 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + #-llnl_gamma 3.6 + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + #-llnl_gamma 4.7 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + #-llnl_gamma 3.4 + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + #-llnl_gamma 4.7 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + #-llnl_gamma 3.4 + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + #-llnl_gamma 8.2 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + #-llnl_gamma 11.6 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + #-llnl_gamma 11.6 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + #-llnl_gamma 4.1 + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + #-llnl_gamma 3.4 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + #-llnl_gamma 3.6 + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + #-llnl_gamma 4.1 + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + #-llnl_gamma 3.4 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + #-llnl_gamma 3.6 + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + #-llnl_gamma 4.7 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + #-llnl_gamma 4.1 + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + #-llnl_gamma 3.4 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + #-llnl_gamma 3.4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + #-llnl_gamma 4.1 + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + #-llnl_gamma 3.4 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + #-llnl_gamma 3.6 + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + #-llnl_gamma 4.7 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + #-llnl_gamma 4.7 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + #-llnl_gamma 3.4 + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + #-llnl_gamma 4.7 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + #-llnl_gamma 5.7 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + #-llnl_gamma 5.7 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + #-llnl_gamma 5.7 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + #-llnl_gamma 5.7 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + #-llnl_gamma 4.1 + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + #-llnl_gamma 3.4 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + #-llnl_gamma 3.6 + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + #-llnl_gamma 4.7 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + #-llnl_gamma 3.4 + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + #-llnl_gamma 4.1 + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + #-llnl_gamma 3.4 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + #-llnl_gamma 3.6 + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + #-llnl_gamma 4.7 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + #-llnl_gamma 4.1 + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + #-llnl_gamma 3.4 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + #-llnl_gamma 4.7 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + #-llnl_gamma 3.6 + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + #-llnl_gamma 4.7 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + #-llnl_gamma 4.1 + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + #-llnl_gamma 3.4 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + #-llnl_gamma 3.6 + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + #-llnl_gamma 4.7 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + #-llnl_gamma 5.5 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + #-llnl_gamma 5.5 + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + #-llnl_gamma 5.5 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + #-llnl_gamma 4.1 + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + #-llnl_gamma 4.7 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + #-llnl_gamma 3.6 + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + #-llnl_gamma 6.7 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + #-llnl_gamma 9.6 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + #-llnl_gamma 18.1 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + #-llnl_gamma 5.5 + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + #-llnl_gamma 5.5 + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + #-llnl_gamma 5.5 + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + #-llnl_gamma 5.7 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + #-llnl_gamma 5.5 + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + #-llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + #-llnl_gamma 5.7 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + #-llnl_gamma 8.2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + #-llnl_gamma 4.1 + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + #-llnl_gamma 5.7 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + #-llnl_gamma 3.4 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + #-llnl_gamma 4.1 + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + #-llnl_gamma 3.4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + #-llnl_gamma 5.5 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + #-llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + #-llnl_gamma 5.5 + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + #-llnl_gamma 5.5 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + #-llnl_gamma 5.5 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + #-llnl_gamma 6.7 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + #-llnl_gamma 4.1 + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + #-llnl_gamma 3.4 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + #-llnl_gamma 3.6 + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + #-llnl_gamma 8.2 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + #-llnl_gamma 8.2 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + #-llnl_gamma 8.2 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + #-llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + #-llnl_gamma 4.1 + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + #-llnl_gamma 11.6 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + #-llnl_gamma 5.7 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + #-llnl_gamma 8.2 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + #-llnl_gamma 5.5 + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + #-llnl_gamma 5.5 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + #-llnl_gamma 5.5 + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + #-llnl_gamma 3.4 + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + #-llnl_gamma 9.6 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + #-llnl_gamma 18.1 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + #-llnl_gamma 3.6 + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + #-llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + #-llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + #-llnl_gamma 4.1 + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + #-llnl_gamma 3.4 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + #-llnl_gamma 4.1 + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + #-llnl_gamma 5.5 + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + #-llnl_gamma 5.5 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + #-llnl_gamma 5.5 + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + #-llnl_gamma 3.4 + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + #-llnl_gamma 3.6 + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + #-llnl_gamma 3.6 + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + #-llnl_gamma 4.1 + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + #-llnl_gamma 3.4 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + #-llnl_gamma 3.4 + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + #-llnl_gamma 4.1 + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + #-llnl_gamma 3.4 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + #-llnl_gamma 3.6 + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + #-llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + #-llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + #-llnl_gamma 5.5 + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + #-llnl_gamma 3.4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + #-llnl_gamma 3.4 + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + #-llnl_gamma 4.1 + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + #-llnl_gamma 4.1 + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + #-llnl_gamma 3.4 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + #-llnl_gamma 3.4 + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + #-llnl_gamma 4.1 + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + #-llnl_gamma 3.4 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + #-llnl_gamma 4.1 + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + #-llnl_gamma 3.4 + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + #-llnl_gamma 3.4 + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + #-llnl_gamma 3.4 + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + #-llnl_gamma 3.4 + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + #-llnl_gamma 3.4 + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + #-llnl_gamma 4.7 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +2.000HS- - 1.000H2O + 0.500O2 = S2-2 + #-llnl_gamma 4.7 + log_k 32.455 + delta_h -212.123 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic -4.7073E+0 0E+0 1.10799E+4 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + #-llnl_gamma 4.7 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 + #-llnl_gamma 4.7 + log_k -22.385 + delta_h 194.217 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.16403E+1 0E+0 -1.01446E+4 0E+0 0E+0 + +1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 + #-llnl_gamma 4.7 + log_k 79.480 + delta_h -484.686 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic -5.43322E+0 0E+0 2.53169E+4 0E+0 0E+0 + +4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 + #-llnl_gamma 4.7 + log_k -6.175 + delta_h 148.117 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.97739E+1 0E+0 -7.73668E+3 0E+0 0E+0 + +2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 + #-llnl_gamma 4.7 + log_k 125.405 + delta_h -751.079 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic -6.1782E+0 0E+0 3.92315E+4 0E+0 0E+0 + +6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 + #-llnl_gamma 4.7 + log_k -38.185 + delta_h 424.311 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 3.6151E+1 0E+0 -2.21633E+4 0E+0 0E+0 + +3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 + #-llnl_gamma 4.7 + log_k 171.110 + delta_h -1016.212 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic -6.92244E+0 0E+0 5.30804E+4 0E+0 0E+0 + +8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 + #-llnl_gamma 4.7 + log_k -99.585 + delta_h 805.941 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 4.16096E+1 0E+0 -4.20972E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + #-llnl_gamma 3.4 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + #-llnl_gamma 5.7 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + #-llnl_gamma 4.1 + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + #-llnl_gamma 4.1 + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + #-llnl_gamma 3.6 + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + #-llnl_gamma 3.6 + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + #-llnl_gamma 8.2 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + #-llnl_gamma 9.6 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + #-llnl_gamma 13.4 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + #-llnl_gamma 18.1 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + #-llnl_gamma 23.7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + #-llnl_gamma 3.4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + #-llnl_gamma 3.6 + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + #-llnl_gamma 4.7 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + #-llnl_gamma 5.7 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + #-llnl_gamma 4.1 + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + #-llnl_gamma 5.7 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + #-llnl_gamma 4.1 + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + #-llnl_gamma 3.4 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + #-llnl_gamma 4.7 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 + #-llnl_gamma 4.7 + log_k 38.495 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8495E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 + #-llnl_gamma 4.7 + log_k 91.230 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.123E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 + #-llnl_gamma 4.7 + log_k 142.365 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.42365E+2 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- + #-llnl_gamma 3.6 + log_k 56.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6025E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + #-llnl_gamma 3.6 + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + #-llnl_gamma 4.7 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + #-llnl_gamma 6.7 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + #-llnl_gamma 6.7 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + #-llnl_gamma 4.7 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + #-llnl_gamma 9.6 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + #-llnl_gamma 9.6 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + #-llnl_gamma 18.1 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + #-llnl_gamma 4.1 + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + #-llnl_gamma 3.6 + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + #-llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + #-llnl_gamma 5.7 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + #-llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + #-llnl_gamma 4.1 + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + #-llnl_gamma 3.6 + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + #-llnl_gamma 5.7 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + #-llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + #-llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + #-llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + #-llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + #-llnl_gamma 3.4 + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + #-llnl_gamma 6.7 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + #-llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + #-llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + #-llnl_gamma 5.7 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + #-llnl_gamma 5.7 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + #-llnl_gamma 5.7 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + #-llnl_gamma 4.1 + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + #-llnl_gamma 5.7 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + #-llnl_gamma 5.5 + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + #-llnl_gamma 5.5 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + #-llnl_gamma 5.5 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + #-llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + #-llnl_gamma 5.5 + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + #-llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + #-llnl_gamma 4.1 + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + #-llnl_gamma 3.4 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + #-llnl_gamma 3.6 + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + #-llnl_gamma 3.4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + #-llnl_gamma 3.6 + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + #-llnl_gamma 4.7 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + #-llnl_gamma 3.4 + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + #-llnl_gamma 5.5 + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + #-llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + #-llnl_gamma 5.5 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + #-llnl_gamma 3.4 + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + #-llnl_gamma 5.7 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + #-llnl_gamma 4.1 + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + #-llnl_gamma 3.4 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + #-llnl_gamma 3.6 + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + #-llnl_gamma 4.1 + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + #-llnl_gamma 3.4 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + #-llnl_gamma 3.6 + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + #-llnl_gamma 4.7 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + #-llnl_gamma 4.1 + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + #-llnl_gamma 3.4 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + #-llnl_gamma 3.6 + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + #-llnl_gamma 3.4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + #-llnl_gamma 4.1 + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + #-llnl_gamma 3.4 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + #-llnl_gamma 3.6 + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + #-llnl_gamma 3.4 + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + #-llnl_gamma 5.5 + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + #-llnl_gamma 5.5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + #-llnl_gamma 5.5 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + #-llnl_gamma 4.1 + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + #-llnl_gamma 3.4 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + #-llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + #-llnl_gamma 5.5 + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + #-llnl_gamma 4.1 + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + #-llnl_gamma 4.1 + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + #-llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + #-llnl_gamma 5.5 + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + #-llnl_gamma 5.5 + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + #-llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + #-llnl_gamma 3.4 + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + #-llnl_gamma 4.1 + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + #-llnl_gamma 3.4 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + #-llnl_gamma 5.7 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + #-llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + #-llnl_gamma 3.4 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + #-llnl_gamma 5.5 + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + #-llnl_gamma 4.1 + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + #-llnl_gamma 5.5 + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + #-llnl_gamma 5.5 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + #-llnl_gamma 3.6 + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + #-llnl_gamma 4.7 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + #-llnl_gamma 3.4 + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + #-llnl_gamma 3.4 + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + #-llnl_gamma 5.5 + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + #-llnl_gamma 4.1 + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + #-llnl_gamma 4.1 + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + #-llnl_gamma 4.1 + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + #-llnl_gamma 3.4 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + #-llnl_gamma 4.1 + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + #-llnl_gamma 3.4 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + #-llnl_gamma 3.4 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + #-llnl_gamma 3.6 + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + #-llnl_gamma 5.5 + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + #-llnl_gamma 5.5 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + #-llnl_gamma 5.5 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + #-llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + #-llnl_gamma 4.1 + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + #-llnl_gamma 5.5 + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + #-llnl_gamma 5.5 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + #-llnl_gamma 5.7 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + #-llnl_gamma 5.5 + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + #-llnl_gamma 5.5 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + #-llnl_gamma 5.5 + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + #-llnl_gamma 18.1 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + #-llnl_gamma 5.5 + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + #-llnl_gamma 5.5 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + #-llnl_gamma 5.5 + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + #-llnl_gamma 8.2 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + #-llnl_gamma 5.7 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + #-llnl_gamma 8.2 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + #-llnl_gamma 11.6 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + #-llnl_gamma 5.5 + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + #-llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + #-llnl_gamma 5.5 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + #-llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + #-llnl_gamma 5.5 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + #-llnl_gamma 5.5 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + #-llnl_gamma 5.5 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + #-llnl_gamma 5.5 + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + #-llnl_gamma 13.4 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + #-llnl_gamma 5.5 + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + #-llnl_gamma 5.5 + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + #-llnl_gamma 8.2 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + #-llnl_gamma 3.4 + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + #-llnl_gamma 5.5 + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + #-llnl_gamma 5.7 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + #-llnl_gamma 3.6 + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + #-llnl_gamma 4.1 + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + #-llnl_gamma 3.4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + #-llnl_gamma 4.7 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + #-llnl_gamma 5.5 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + #-llnl_gamma 5.5 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + #-llnl_gamma 5.5 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + #-llnl_gamma 5.5 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + #-llnl_gamma 3.4 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + #-llnl_gamma 4.7 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + #-llnl_gamma 5.5 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + #-llnl_gamma 5.5 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + #-llnl_gamma 5.5 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + #-llnl_gamma 21.1 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + #-llnl_gamma 15.9 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + #-llnl_gamma 5.5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + #-llnl_gamma 11.6 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + #-llnl_gamma 34.2 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + #-llnl_gamma 51.0 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + #-llnl_gamma 42.1 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + #-llnl_gamma 8.2 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + #-llnl_gamma 8.2 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + #-llnl_gamma 5.7 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + #-llnl_gamma 4.1 + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + #-llnl_gamma 3.4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + #-llnl_gamma 5.5 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + #-llnl_gamma 5.5 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + #-llnl_gamma 9.6 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + #-llnl_gamma 18.1 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + #-llnl_gamma 5.5 + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + #-llnl_gamma 8.2 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + #-llnl_gamma 5.5 + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + #-llnl_gamma 5.5 + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + #-llnl_gamma 8.2 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + #-llnl_gamma 5.5 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + #-llnl_gamma 5.7 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + #-llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + #-llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + #-llnl_gamma 5.5 + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + #-llnl_gamma 4.1 + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + #-llnl_gamma 3.4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + #-llnl_gamma 5.5 + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + #-llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + #-llnl_gamma 5.5 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + #-llnl_gamma 5.5 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + #-llnl_gamma 5.5 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + #-llnl_gamma 5.7 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + #-llnl_gamma 3.4 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + #-llnl_gamma 8.2 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + #-llnl_gamma 8.2 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + #-llnl_gamma 8.2 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + #-llnl_gamma 5.7 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + #-llnl_gamma 4.1 + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + #-llnl_gamma 3.4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + #-llnl_gamma 3.6 + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + #-llnl_gamma 4.7 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + #-llnl_gamma 8.2 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + #-llnl_gamma 5.5 + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + #-llnl_gamma 5.5 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + #-llnl_gamma 5.5 + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + #-llnl_gamma 3.4 + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + #-llnl_gamma 4.7 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + #-llnl_gamma 9.6 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + #-llnl_gamma 13.4 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + #-llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + #-llnl_gamma 5.5 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + #-llnl_gamma 4.1 + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + #-llnl_gamma 3.4 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + #-llnl_gamma 4.1 + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + #-llnl_gamma 4.1 + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + #-llnl_gamma 3.4 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + #-llnl_gamma 5.7 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + #-llnl_gamma 3.4 + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + #-llnl_gamma 5.5 + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + #-llnl_gamma 5.5 + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + #-llnl_gamma 5.5 + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + #-llnl_gamma 5.5 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + #-llnl_gamma 5.5 + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + #-llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + #-llnl_gamma 3.4 + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 + #-llnl_gamma 3.4 + log_k 38.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.843E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + #-llnl_gamma 4.1 + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + #-llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + #-llnl_gamma 5.5 + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + #-llnl_gamma 4.1 + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + #-llnl_gamma 3.4 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + #-llnl_gamma 3.6 + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + #-llnl_gamma 5.5 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + #-llnl_gamma 4.7 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + #-llnl_gamma 5.5 + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + #-llnl_gamma 5.5 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + #-llnl_gamma 5.5 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + #-llnl_gamma 3.6 + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + #-llnl_gamma 5.5 + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + #-llnl_gamma 3.4 + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + #-llnl_gamma 3.4 + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + #-llnl_gamma 3.4 + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + #-llnl_gamma 4.7 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + #-llnl_gamma 9.6 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + #-llnl_gamma 3.4 + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + #-llnl_gamma 4.7 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + #-llnl_gamma 5.5 + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + #-llnl_gamma 4.1 + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ + #-llnl_gamma 4.1 + log_k -16.555 #92GRE/FUG + delta_h 73.011 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic -3.76404E+0 0E+0 -3.81362E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + #-llnl_gamma 4.1 + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + #-llnl_gamma 3.4 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ + #-llnl_gamma 4.1 + log_k -16.755 #92GRE/FUG + delta_h 77.381 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic -3.19845E+0 0E+0 -4.04189E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + #-llnl_gamma 4.1 + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + #-llnl_gamma 3.4 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + #-llnl_gamma 3.6 + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + #-llnl_gamma 4.7 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ + #-llnl_gamma 4.1 + log_k 19.425 #92GRE/FUG + delta_h -134.919 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic -4.21176E+0 0E+0 7.0473E+3 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + #-llnl_gamma 4.1 + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + #-llnl_gamma 5.5 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ + #-llnl_gamma 4.1 + log_k 57.235 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 + #-llnl_gamma 3.4 + log_k 113.720 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1372E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + #-llnl_gamma 3.4 + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + #-llnl_gamma 9.6 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + #-llnl_gamma 5.7 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + #-llnl_gamma 8.2 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + #-llnl_gamma 5.7 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + #-llnl_gamma 3.4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + #-llnl_gamma 4.7 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + #-llnl_gamma 3.4 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + #-llnl_gamma 4.7 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + #-llnl_gamma 34.2 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + #-llnl_gamma 4.1 + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + #-llnl_gamma 3.4 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + #-llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + #-llnl_gamma 5.7 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + #-llnl_gamma 8.2 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + #-llnl_gamma 5.7 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + #-llnl_gamma 4.1 + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + #-llnl_gamma 3.4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + #-llnl_gamma 3.6 + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + #-llnl_gamma 4.7 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + #-llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + #-llnl_gamma 5.7 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -70.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.0025E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 7.988 + delta_h -34.092 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 2.01493E+0 0E+0 1.78072E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 149.923 + delta_h -958.045 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -1.79194E+1 0E+0 5.00421E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 + log_k -37.378 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.73775E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 169.383 + delta_h -1036.345 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -1.2177E+1 0E+0 5.4132E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 + log_k 12.713 + delta_h -116.279 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -7.65859E+0 0E+0 6.07364E+3 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 + log_k 54.898 + delta_h -444.228 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.29277E+1 0E+0 2.32036E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 + log_k 100.423 + delta_h -621.441 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -8.44904E+0 0E+0 3.24601E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 140.695 + delta_h -814.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.0101E+0 0E+0 4.25475E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = 2.000Br- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -6.605 + delta_h 36.943 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.32874E-1 0E+0 -1.92966E+3 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 + log_k 53.840 + delta_h -377.266 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.22541E+1 0E+0 1.97059E+4 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 139.845 + delta_h -822.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.29668E+0 0E+0 4.29758E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 + log_k -154.260 + delta_h 764.444 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -2.03354E+1 0E+0 -3.99296E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -62.975 + delta_h 340.463 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -3.32853E+0 0E+0 -1.77836E+4 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 + log_k -117.740 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.1774E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 56.615 + delta_h -355.683 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.6979E+0 0E+0 1.85786E+4 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 168.803 + delta_h -1034.645 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -1.24592E+1 0E+0 5.40432E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 52.735 + delta_h -337.363 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -6.36837E+0 0E+0 1.76217E+4 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 + log_k -16.179 + delta_h 66.078 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -4.60283E+0 0E+0 -3.45149E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 11.865 + delta_h -117.557 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -8.73007E+0 0E+0 6.14042E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -66.085 + delta_h 356.263 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -3.67049E+0 0E+0 -1.86089E+4 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 + log_k 89.675 + delta_h -574.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic -1.10551E+1 0E+0 3.00327E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 + log_k -8.685 + delta_h 10.797 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -6.79345E+0 0E+0 -5.63966E+2 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.558 + delta_h -397.882 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.85176E+0 0E+0 2.07828E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 31.605 + delta_h -214.863 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -6.03733E+0 0E+0 1.12231E+4 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.133 + delta_h -1024.970 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.44342E+1 0E+0 5.35378E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 + log_k 114.518 + delta_h -828.647 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -3.06549E+1 0E+0 4.32832E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 + log_k 32.718 #95SPA/BRU + delta_h -255.367 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -1.20207E+1 0E+0 1.33387E+4 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 + log_k 66.268 + delta_h -439.894 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -1.07984E+1 0E+0 2.29772E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 18.978 #95SPA/BRU + delta_h -232.746 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -2.17977E+1 0E+0 1.21571E+4 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 58.855 + delta_h -369.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -5.9246E+0 0E+0 1.9314E+4 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 + log_k -1.680 + delta_h -20.891 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.34006E+0 0E+0 1.09119E+3 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 + log_k -68.585 + delta_h 301.963 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -1.56834E+1 0E+0 -1.57726E+4 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 + log_k -78.585 + delta_h 227.663 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -3.87002E+1 0E+0 -1.18916E+4 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -60.115 + delta_h 327.063 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -2.81611E+0 0E+0 -1.70837E+4 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 18.325 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 + log_k 25.765 + delta_h -260.199 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.98198E+1 0E+0 1.35911E+4 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 183.190 + delta_h -1188.436 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -2.50147E+1 0E+0 6.20762E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 182.803 + delta_h -1126.687 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.45842E+1 0E+0 5.88508E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = 2.000I- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -24.875 + delta_h 166.203 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.24247E+0 0E+0 -8.68137E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 70.988 + delta_h -392.022 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.30838E+0 0E+0 2.04767E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000Li+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.818 + delta_h -418.352 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.74429E-1 0E+0 2.1852E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -85.755 + delta_h 416.263 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.2829E+1 0E+0 -2.17429E+4 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 + log_k 3.773 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7725E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 122.775 + delta_h -746.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -8.05207E+0 0E+0 3.90061E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 30.535 + delta_h -142.111 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic 5.63826E+0 0E+0 7.42296E+3 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 82.985 + delta_h -500.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic -4.70974E+0 0E+0 2.61462E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k -0.995 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.95E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -51.115 + delta_h 268.063 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -4.15245E+0 0E+0 -1.40019E+4 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 + log_k 109.405 + delta_h -692.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.19978E+1 0E+0 3.61962E+4 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -20.565 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.0565E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 + log_k 13.115 + delta_h -117.253 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -7.42681E+0 0E+0 6.12454E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -26.915 + delta_h 105.759 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -8.38685E+0 0E+0 -5.52417E+3 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 67.388 + delta_h -380.222 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 7.7565E-1 0E+0 1.98603E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 + log_k 149.308 + delta_h -910.093 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.01336E+1 0E+0 4.75374E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 51.015 + delta_h -334.775 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -7.63498E+0 0E+0 1.74865E+4 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 + log_k -17.919 + delta_h 69.261 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -5.78549E+0 0E+0 -3.61773E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 + log_k 874.915 + delta_h -6493.345 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -2.62669E+2 0E+0 3.39171E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 + log_k 34.510 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.451E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 22.505 + delta_h -209.282 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -1.41596E+1 0E+0 1.09315E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 + log_k 323.220 + delta_h -2317.670 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -8.28178E+1 0E+0 1.2106E+5 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 + log_k 94.243 + delta_h -708.183 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -2.98256E+1 0E+0 3.69909E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -69.895 + delta_h 368.851 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -5.27517E+0 0E+0 -1.92664E+4 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 154.343 + delta_h -946.829 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.15345E+1 0E+0 4.94562E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 + log_k -41.470 + delta_h -6.846 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -4.26694E+1 0E+0 3.57591E+2 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 + log_k 140.528 + delta_h -858.688 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -9.90787E+0 0E+0 4.48523E+4 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 184.740 + delta_h -1179.526 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -2.19038E+1 0E+0 6.16108E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.245 + delta_h -278.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.60612E+0 0E+0 1.4565E+4 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 9.965 + delta_h -89.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic -5.78023E+0 0E+0 4.69444E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k 6.605 + delta_h -16.507 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic 3.7131E+0 0E+0 8.62219E+2 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -82.265 + delta_h 375.879 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -1.64139E+1 0E+0 -1.96335E+4 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.923 + delta_h -1011.435 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.1273E+1 0E+0 5.28308E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 192.053 + delta_h -1293.893 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -3.46274E+1 0E+0 6.75846E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -58.785 + delta_h 324.813 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -1.88029E+0 0E+0 -1.69661E+4 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 + log_k -11.259 + delta_h 39.269 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -4.37969E+0 0E+0 -2.05117E+3 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.435 + delta_h -807.788 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -8.31751E-2 0E+0 4.21936E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 71.258 + delta_h -391.002 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.75708E+0 0E+0 2.04234E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 + log_k -2.568 + delta_h -109.360 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -2.17264E+1 0E+0 5.71224E+3 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 + log_k -45.135 + delta_h 263.463 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.02167E+0 0E+0 -1.37616E+4 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 + log_k 52.823 + delta_h -336.048 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic -6.05041E+0 0E+0 1.7553E+4 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -50.615 + delta_h 294.063 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 9.02551E-1 0E+0 -1.536E+4 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 + log_k 80.335 + delta_h -584.663 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -2.20934E+1 0E+0 3.0539E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 + log_k 149.180 + delta_h -877.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.53366E+0 0E+0 4.58297E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 181.113 + delta_h -1110.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.34985E+1 0E+0 5.80233E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.815 + delta_h -287.400 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic -2.53524E+0 0E+0 1.50119E+4 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.795 + delta_h -289.380 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.90213E+0 0E+0 1.51153E+4 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -73.785 + delta_h 413.646 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -1.31744E+0 0E+0 -2.16062E+4 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.785 + delta_h -830.663 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -3.7407E+0 0E+0 4.33885E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 + log_k 60.910 + delta_h -451.294 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -1.81532E+1 0E+0 2.35727E+4 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 209.460 + delta_h -1328.226 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.32349E+1 0E+0 6.9378E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.820 + delta_h -1150.726 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.27782E+1 0E+0 6.01065E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 6.000H+ + 4.000AsO4-3 - 3.000H2O - 9.500O2 + log_k 730.815 + delta_h -4916.797 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.3057E+2 0E+0 2.56822E+5 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 226.013 + delta_h -1496.557 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.61726E+1 0E+0 7.81705E+4 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 4.000H+ + 2.000AsO4-3 - 2.000H2O - 4.000O2 + log_k 278.280 + delta_h -1923.084 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -5.86294E+1 0E+0 1.0045E+5 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 + log_k -11.749 + delta_h -36.377 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.81218E+1 0E+0 1.90011E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 + log_k -13.668 + delta_h -23.923 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.78593E+1 0E+0 1.24956E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 + log_k -21.807 + delta_h 24.675 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -1.74837E+1 0E+0 -1.28887E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -60.965 + delta_h 320.151 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -4.87703E+0 0E+0 -1.67226E+4 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 68.785 + delta_h -433.153 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -7.10004E+0 0E+0 2.26251E+4 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.580 + delta_h -1168.026 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -2.60491E+1 0E+0 6.10102E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 133.733 + delta_h -904.025 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -2.46456E+1 0E+0 4.72204E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 94.645 + delta_h -679.623 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -2.44197E+1 0E+0 3.54991E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 62.218 + delta_h -489.522 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.35429E+1 0E+0 2.55695E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 75.605 + delta_h -602.963 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -3.00294E+1 0E+0 3.14949E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 24.298 + delta_h -321.432 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -3.20148E+1 0E+0 1.67895E+4 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 + log_k 130.930 + delta_h -861.919 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic -2.00715E+1 0E+0 4.50211E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 + log_k 28.355 + delta_h -272.803 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.9438E+1 0E+0 1.42495E+4 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 + log_k 2.985 + delta_h -54.397 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.54493E+0 0E+0 2.84135E+3 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 1.000H2O - 0.500O2 + log_k 42.995 + delta_h -279.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.0173E+0 0E+0 1.4613E+4 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 1.000H2O + log_k 1.495 + delta_h -44.004 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -6.21416E+0 0E+0 2.29849E+3 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat new file mode 100644 index 00000000..68c80f96 --- /dev/null +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat @@ -0,0 +1,17148 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) + -dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0440 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k 0.000 +# delta_h 0.000 kJ/mol +# +# -analytic + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + -llnl_gamma 6.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + -llnl_gamma 9.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 1.000e- = Am+2 + -llnl_gamma 5.7 + log_k -38.880 #95SIL/BID + delta_h 262.076 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 7.03368E+0 0E+0 -1.36892E+4 0E+0 0E+0 + +1.000Am+3 - 1.000e- = Am+4 + -llnl_gamma 11.6 + log_k -44.210 + delta_h 210.700 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -7.297E+0 0E+0 -1.10056E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 2.000e- + 2.000H2O = AmO2+ + -llnl_gamma 4.1 + log_k -58.370 + delta_h 384.100 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 8.92133E+0 0E+0 -2.00629E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 - 3.000e- + 2.000H2O = AmO2+2 + -llnl_gamma 5.7 + log_k -85.350 + delta_h 537.600 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic 8.83334E+0 0E+0 -2.80808E+4 0E+0 0E+0 + +10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O = CH4 + -llnl_gamma 3.4 + log_k 37.930 + delta_h -270.166 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic -9.40098E+0 0E+0 1.41117E+4 0E+0 0E+0 + +8.000H+ + 4.000e- + 1.000CrO4-2 - 4.000H2O = Cr+2 + -llnl_gamma 5.7 + log_k 67.220 #04CHI + delta_h -421.933 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic -6.69938E+0 0E+0 2.20391E+4 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000CrO4-2 - 4.000H2O = Cr+3 + -llnl_gamma 8.2 + log_k 73.620 + delta_h -504.820 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -1.48205E+1 0E+0 2.63685E+4 0E+0 0E+0 + +1.000Cu+2 + 1.000e- = Cu+ + -llnl_gamma 4.1 + log_k 2.640 + delta_h 6.770 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 3.82605E+0 0E+0 -3.53621E+2 0E+0 0E+0 + +1.000Eu+3 + 1.000e- = Eu+2 + -llnl_gamma 5.7 + log_k -5.970 + delta_h 77.723 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 7.64647E+0 0E+0 -4.05975E+3 0E+0 0E+0 + +1.000Fe+2 - 1.000e- = Fe+3 + -llnl_gamma 8.2 + log_k -13.010 + delta_h 41.000 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -5.82712E+0 0E+0 -2.14158E+3 0E+0 0E+0 + +2.000H+ + 2.000e- = H2 + -llnl_gamma 3.4 + log_k -3.080 + delta_h -4.200 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic -3.81581E+0 0E+0 2.19381E+2 0E+0 0E+0 + +5.000H+ + 2.000e- + 1.000AsO4-3 - 1.000H2O = H3(AsO3) + -llnl_gamma 3.4 + log_k 40.020 + delta_h -139.890 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 1.55124E+1 0E+0 7.30695E+3 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SO4-2 - 4.000H2O = HS- + -llnl_gamma 3.6 + log_k 33.690 + delta_h -250.280 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic -1.01571E+1 0E+0 1.3073E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000SeO4-2 - 4.000H2O = HSe- + -llnl_gamma 3.6 + log_k 81.570 + delta_h -525.520 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic -1.0497E+1 0E+0 2.74498E+4 0E+0 0E+0 + +- 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = IO3- + -llnl_gamma 3.6 + log_k -111.560 + delta_h 694.570 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic 1.01233E+1 0E+0 -3.62799E+4 0E+0 0E+0 + +9.000H+ + 8.000e- + 1.000NO3- - 3.000H2O = NH3 + -llnl_gamma 3.4 + log_k 109.900 + delta_h -731.810 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic -1.83074E+1 0E+0 3.8225E+4 0E+0 0E+0 + +1.000Np+4 + 1.000e- = Np+3 + -llnl_gamma 8.2 + log_k 3.590 + delta_h 28.838 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 8.64219E+0 0E+0 -1.50631E+3 0E+0 0E+0 + +1.000NpO2+ + 4.000H+ + 1.000e- - 2.000H2O = Np+4 + -llnl_gamma 11.6 + log_k 10.320 + delta_h -149.501 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.58714E+1 0E+0 7.80897E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000e- = NpO2+ + -llnl_gamma 4.1 + log_k 19.590 + delta_h -117.448 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic -9.85976E-1 0E+0 6.13473E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + -llnl_gamma 3.4 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 4.000H+ - 1.000e- + 1.000Pa+4 + 2.000H2O = PaO2+ + -llnl_gamma 4.1 + log_k 4.220 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000e- = Pu+3 + -llnl_gamma 8.2 + log_k 17.690 + delta_h -51.895 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 8.5984E+0 0E+0 2.71066E+3 0E+0 0E+0 + +1.000PuO2+ + 4.000H+ + 1.000e- - 2.000H2O = Pu+4 + -llnl_gamma 11.6 + log_k 17.450 + delta_h -201.428 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.78386E+1 0E+0 1.05213E+4 0E+0 0E+0 + +1.000PuO2+2 + 1.000e- = PuO2+ + -llnl_gamma 4.1 + log_k 15.820 + delta_h -88.091 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.87142E-1 0E+0 4.60131E+3 0E+0 0E+0 + +10.000H+ + 8.000e- + 2.000SO4-2 - 5.000H2O = S2O3-2 + -llnl_gamma 4.7 + log_k 38.570 + delta_h -262.756 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic -7.46281E+0 0E+0 1.37247E+4 0E+0 0E+0 + +8.000H+ + 6.000e- + 2.000SO4-2 - 4.000H2O = S2O4-2 + -llnl_gamma 4.7 + log_k 10.700 + delta_h -78.140 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic -2.98952E+0 0E+0 4.08153E+3 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SO4-2 - 1.000H2O = SO3-2 + -llnl_gamma 4.7 + log_k -3.620 + delta_h -7.550 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic -4.9427E+0 0E+0 3.94363E+2 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000Sb(OH)3 + 2.000H2O = Sb(OH)5 + -llnl_gamma 3.4 + log_k -21.740 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.174E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000e- + 1.000SeO4-2 - 1.000H2O = SeO3-2 + -llnl_gamma 4.7 + log_k 28.040 #05OLI/NOL + delta_h -189.490 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic -5.15717E+0 0E+0 9.89774E+3 0E+0 0E+0 + +1.000Sn+2 - 2.000e- = Sn+4 + -llnl_gamma 11.6 + log_k -12.980 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -21.894 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -1.68157E+1 0E+0 1.1436E+3 0E+0 0E+0 + +1.000TcO(OH)2 - 4.000H+ - 3.000e- + 1.000H2O = TcO4- + -llnl_gamma 3.6 + log_k -29.430 + delta_h 305.688 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 2.41242E+1 0E+0 -1.59672E+4 0E+0 0E+0 + +1.000e- + 1.000TcO4- = TcO4-2 + -llnl_gamma 4.7 + log_k -10.800 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000e- = U+3 + -llnl_gamma 8.2 + log_k -9.350 #92GRE/FUG + delta_h 102.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 8.53713E+0 0E+0 -5.33305E+3 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000e- - 2.000H2O = U+4 + -llnl_gamma 11.6 + log_k 9.040 #92GRE/FUG + delta_h -143.860 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.61632E+1 0E+0 7.51432E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000e- = UO2+ + -llnl_gamma 4.1 + log_k 1.480 + delta_h -6.127 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 4.06597E-1 0E+0 3.20035E+2 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + -llnl_gamma 3.6 + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + -llnl_gamma 4.1 + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + -llnl_gamma 3.6 + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + -llnl_gamma 5.5 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + -llnl_gamma 5.5 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + -llnl_gamma 4.7 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + -llnl_gamma 3.6 + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + -llnl_gamma 5.5 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + -llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + -llnl_gamma 18.1 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + -llnl_gamma 8.2 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + -llnl_gamma 4.1 + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + -llnl_gamma 5.7 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + -llnl_gamma 4.1 + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + -llnl_gamma 3.6 + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + -llnl_gamma 4.1 + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + -llnl_gamma 6.7 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + -llnl_gamma 3.4 + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 3.6 + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + -llnl_gamma 3.4 + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + -llnl_gamma 3.6 + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + -llnl_gamma 3.6 + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + -llnl_gamma 6.7 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + -llnl_gamma 3.6 + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + -llnl_gamma 3.6 + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Ag(SeCn)3-2 + -llnl_gamma 4.7 + log_k 52.930 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.293E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + -llnl_gamma 3.6 + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + -llnl_gamma 3.4 + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + -llnl_gamma 3.6 + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + -llnl_gamma 4.7 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + -llnl_gamma 3.6 + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + -llnl_gamma 3.4 + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + -llnl_gamma 3.6 + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + -llnl_gamma 4.7 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + -llnl_gamma 5.5 + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + -llnl_gamma 5.5 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + -llnl_gamma 5.5 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + -llnl_gamma 5.5 + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + -llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + -llnl_gamma 5.5 + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + -llnl_gamma 5.5 + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + -llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + -llnl_gamma 5.7 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + -llnl_gamma 4.1 + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + -llnl_gamma 5.5 + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + -llnl_gamma 5.5 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + -llnl_gamma 5.5 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + -llnl_gamma 5.5 + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + -llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + -llnl_gamma 5.7 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + -llnl_gamma 5.5 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + -llnl_gamma 4.1 + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + -llnl_gamma 3.4 + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + -llnl_gamma 3.6 + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + -llnl_gamma 3.4 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + -llnl_gamma 3.6 + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + -llnl_gamma 5.5 + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + -llnl_gamma 5.5 + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + -llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + -llnl_gamma 4.1 + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + -llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + -llnl_gamma 5.5 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + -llnl_gamma 5.5 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + -llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + -llnl_gamma 5.7 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + -llnl_gamma 3.4 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + -llnl_gamma 5.5 + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + -llnl_gamma 5.5 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + -llnl_gamma 4.1 + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 - 1.000e- + 5.000CO3-2 = Am(CO3)5-6 + -llnl_gamma 18.1 + log_k -5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + -llnl_gamma 5.5 + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + -llnl_gamma 5.5 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + -llnl_gamma 5.5 + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + -llnl_gamma 5.7 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + -llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + -llnl_gamma 5.5 + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + -llnl_gamma 5.5 + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + -llnl_gamma 5.5 + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + -llnl_gamma 4.1 + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + -llnl_gamma 3.6 + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + -llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + -llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + -llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + -llnl_gamma 5.5 + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + -llnl_gamma 5.5 + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + -llnl_gamma 5.5 + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + -llnl_gamma 5.5 + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + -llnl_gamma 5.5 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + -llnl_gamma 4.1 + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + -llnl_gamma 3.6 + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + -llnl_gamma 5.7 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + -llnl_gamma 4.1 + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + -llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + -llnl_gamma 4.1 + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + -llnl_gamma 3.4 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + -llnl_gamma 3.6 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + -llnl_gamma 6.7 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + -llnl_gamma 3.6 + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + -llnl_gamma 3.4 + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + -llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + -llnl_gamma 3.4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + -llnl_gamma 6.7 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + -llnl_gamma 3.4 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + -llnl_gamma 3.6 + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + -llnl_gamma 4.7 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + -llnl_gamma 3.6 + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + -llnl_gamma 3.6 + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + -llnl_gamma 3.6 + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + -llnl_gamma 3.6 + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + -llnl_gamma 3.4 + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + -llnl_gamma 4.1 + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + -llnl_gamma 4.1 + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + -llnl_gamma 3.4 + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + -llnl_gamma 4.1 + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k 0.060 + delta_h 11.481 #kJ/mol + # Enthalpy of formation: -690.399 #kJ/mol #97SVE/SHO + -analytic 2.07138E+0 0E+0 -5.99694E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O = CO + -llnl_gamma 3.4 + log_k 11.600 + delta_h -17.390 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 8.55341E+0 0E+0 9.08342E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + -llnl_gamma 3.4 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + -llnl_gamma 5.5 + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + -llnl_gamma 5.5 + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + -llnl_gamma 3.6 + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + -llnl_gamma 5.5 + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + -llnl_gamma 5.5 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + -llnl_gamma 4.1 + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + -llnl_gamma 4.1 + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + -llnl_gamma 3.4 + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + -llnl_gamma 5.5 + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + -llnl_gamma 5.5 + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + -llnl_gamma 5.5 + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + -llnl_gamma 5.5 + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + -llnl_gamma 5.5 + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + -llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + -llnl_gamma 5.5 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + -llnl_gamma 3.4 + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + -llnl_gamma 5.5 + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + -llnl_gamma 3.6 + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + -llnl_gamma 5.5 + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + -llnl_gamma 4.1 + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + -llnl_gamma 5.5 + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + -llnl_gamma 5.5 + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + -llnl_gamma 5.7 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + -llnl_gamma 5.7 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + -llnl_gamma 5.7 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + -llnl_gamma 5.7 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NO3- = Ca(NO3)+ + -llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NO3- = Ca(NO3)2 + -llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + -llnl_gamma 5.5 + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + -llnl_gamma 5.5 + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + -llnl_gamma 4.1 + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + -llnl_gamma 5.5 + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + -llnl_gamma 5.5 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + -llnl_gamma 3.6 + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + -llnl_gamma 5.5 + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + -llnl_gamma 3.4 + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + -llnl_gamma 3.4 + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + -llnl_gamma 3.4 + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + -llnl_gamma 5.5 + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + -llnl_gamma 3.4 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + -llnl_gamma 11.6 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + -llnl_gamma 4.1 + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + -llnl_gamma 3.4 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 #97SVE/SHO + delta_h 7.150 #kJ/mol + # Enthalpy of formation: -702.93 #kJ/mol + -analytic 9.62624E-1 0E+0 -3.7347E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 #97SVE/SHO + delta_h -5.857 #kJ/mol + # Enthalpy of formation: -883.016 #kJ/mol + -analytic -1.6661E+0 0E+0 3.05932E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + -llnl_gamma 4.1 + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + -llnl_gamma 3.4 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + -llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + -llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + -llnl_gamma 4.7 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + -llnl_gamma 3.4 + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + -llnl_gamma 4.7 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + -llnl_gamma 4.1 + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + -llnl_gamma 3.4 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + -llnl_gamma 3.6 + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + -llnl_gamma 4.7 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + -llnl_gamma 4.1 + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + -llnl_gamma 5.7 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + -llnl_gamma 5.7 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + -llnl_gamma 5.7 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + -llnl_gamma 5.7 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + -llnl_gamma 4.1 + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + -llnl_gamma 3.4 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + -llnl_gamma 4.1 + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + -llnl_gamma 3.4 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + -llnl_gamma 3.6 + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + -llnl_gamma 4.7 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + -llnl_gamma 3.4 + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + -llnl_gamma 3.4 + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Cd(SeCn)+ + -llnl_gamma 4.1 + log_k 15.270 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.527E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Cd(SeCn)2 + -llnl_gamma 3.4 + log_k 29.390 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.939E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ - 6.000e- + 3.000Cn- + 3.000HSe- = Cd(SeCn)3- + -llnl_gamma 3.6 + log_k 42.890 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.289E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ - 8.000e- + 4.000Cn- + 4.000HSe- = Cd(SeCn)4-2 + -llnl_gamma 4.7 + log_k 56.710 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.671E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + -llnl_gamma 3.4 + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + -llnl_gamma 11.6 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + -llnl_gamma 4.1 + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + -llnl_gamma 3.4 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + -llnl_gamma 3.6 + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.1 + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + -llnl_gamma 3.4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + -llnl_gamma 4.1 + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + -llnl_gamma 3.4 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + -llnl_gamma 3.6 + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + -llnl_gamma 4.7 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- = Cl2 + -llnl_gamma 3.4 + log_k -47.210 + delta_h 310.760 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 7.23274E+0 0E+0 -1.62321E+4 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000Cl- + 4.000H2O = ClO4- + -llnl_gamma 3.6 + log_k -187.790 + delta_h 1182.300 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic 1.93398E+1 0E+0 -6.17557E+4 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + -llnl_gamma 5.5 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + -llnl_gamma 5.5 + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + -llnl_gamma 5.5 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + -llnl_gamma 4.1 + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + -llnl_gamma 3.6 + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + -llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + -llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + -llnl_gamma 5.5 + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + -llnl_gamma 5.5 + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + -llnl_gamma 5.5 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + -llnl_gamma 3.6 + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + -llnl_gamma 4.1 + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + -llnl_gamma 5.7 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + -llnl_gamma 4.1 + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + -llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + -llnl_gamma 4.1 + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + -llnl_gamma 3.4 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + -llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + -llnl_gamma 3.4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + -llnl_gamma 4.1 + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + -llnl_gamma 4.1 + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + -llnl_gamma 3.4 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + -llnl_gamma 3.6 + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + -llnl_gamma 4.7 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Co(SeCn)+ + -llnl_gamma 4.1 + log_k 14.530 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.453E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + -llnl_gamma 3.4 + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + -llnl_gamma 8.2 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + -llnl_gamma 11.6 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + -llnl_gamma 3.4 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + -llnl_gamma 3.4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + -llnl_gamma 4.1 + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + -llnl_gamma 4.7 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + -llnl_gamma 4.1 + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + -llnl_gamma 5.7 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + -llnl_gamma 4.1 + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + -llnl_gamma 3.4 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + -llnl_gamma 3.6 + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + -llnl_gamma 4.7 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + -llnl_gamma 4.7 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + -llnl_gamma 6.7 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + -llnl_gamma 6.7 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + -llnl_gamma 9.6 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + -llnl_gamma 3.6 + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + -llnl_gamma 3.4 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + -llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + -llnl_gamma 11.6 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + -llnl_gamma 4.7 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + -llnl_gamma 15.9 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + -llnl_gamma 5.7 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + -llnl_gamma 4.1 + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + -llnl_gamma 3.4 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + -llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + -llnl_gamma 4.1 + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + -llnl_gamma 5.5 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + -llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + -llnl_gamma 5.5 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + -llnl_gamma 3.4 + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + -llnl_gamma 3.4 + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + -llnl_gamma 3.4 + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + -llnl_gamma 3.4 + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + -llnl_gamma 4.1 + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + -llnl_gamma 3.4 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + -llnl_gamma 3.6 + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + -llnl_gamma 3.4 + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + -llnl_gamma 5.5 + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + -llnl_gamma 5.5 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + -llnl_gamma 4.1 + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + -llnl_gamma 3.6 + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + -llnl_gamma 4.1 + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + -llnl_gamma 3.6 + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + -llnl_gamma 5.5 + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + -llnl_gamma 5.5 + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + -llnl_gamma 5.7 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + -llnl_gamma 5.7 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + -llnl_gamma 5.5 + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + -llnl_gamma 5.5 + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + -llnl_gamma 5.5 + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + -llnl_gamma 5.5 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + -llnl_gamma 3.4 + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + -llnl_gamma 6.7 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + -llnl_gamma 5.5 + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + -llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + -llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + -llnl_gamma 5.5 + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + -llnl_gamma 5.5 + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + -llnl_gamma 5.7 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + -llnl_gamma 4.1 + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + -llnl_gamma 5.7 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + -llnl_gamma 4.1 + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + -llnl_gamma 5.7 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + -llnl_gamma 4.1 + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + -llnl_gamma 3.4 + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + -llnl_gamma 4.7 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + -llnl_gamma 6.7 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + -llnl_gamma 5.5 + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + -llnl_gamma 5.5 + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + -llnl_gamma 5.5 + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + -llnl_gamma 5.5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + -llnl_gamma 5.5 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + -llnl_gamma 6.7 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + -llnl_gamma 9.6 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + -llnl_gamma 5.5 + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + -llnl_gamma 5.5 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + -llnl_gamma 5.5 + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + -llnl_gamma 5.5 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + -llnl_gamma 4.1 + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + -llnl_gamma 5.7 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + -llnl_gamma 5.7 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + -llnl_gamma 5.5 + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + -llnl_gamma 5.5 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + -llnl_gamma 5.5 + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + -llnl_gamma 5.5 + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + -llnl_gamma 5.5 + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + -llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + -llnl_gamma 5.5 + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + -llnl_gamma 5.5 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + -llnl_gamma 3.4 + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + -llnl_gamma 4.1 + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + -llnl_gamma 4.1 + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + -llnl_gamma 4.1 + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + -llnl_gamma 5.7 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + -llnl_gamma 5.7 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + -llnl_gamma 5.7 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + -llnl_gamma 5.7 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + -llnl_gamma 5.7 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + -llnl_gamma 5.5 + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + -llnl_gamma 5.5 + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + -llnl_gamma 5.5 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + -llnl_gamma 5.5 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + -llnl_gamma 5.5 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + -llnl_gamma 5.5 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + -llnl_gamma 5.5 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + -llnl_gamma 5.5 + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + -llnl_gamma 4.1 + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + -llnl_gamma 5.7 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + -llnl_gamma 3.4 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + -llnl_gamma 5.5 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + -llnl_gamma 5.5 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + -llnl_gamma 5.5 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + -llnl_gamma 5.5 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + -llnl_gamma 4.1 + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + -llnl_gamma 3.4 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + -llnl_gamma 5.5 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + -llnl_gamma 3.6 + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + -llnl_gamma 3.6 + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + -llnl_gamma 4.7 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + -llnl_gamma 5.5 + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + -llnl_gamma 5.5 + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + -llnl_gamma 5.5 + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + -llnl_gamma 5.5 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + -llnl_gamma 5.5 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + -llnl_gamma 5.5 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + -llnl_gamma 3.4 + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + -llnl_gamma 4.1 + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + -llnl_gamma 3.6 + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + -llnl_gamma 4.1 + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + -llnl_gamma 3.4 + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + -llnl_gamma 5.5 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + -llnl_gamma 5.5 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + -llnl_gamma 11.6 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + -llnl_gamma 15.9 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + -llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + -llnl_gamma 4.1 + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + -llnl_gamma 3.4 + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + -llnl_gamma 3.6 + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + -llnl_gamma 4.1 + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + -llnl_gamma 5.7 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + -llnl_gamma 3.4 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + -llnl_gamma 4.1 + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + -llnl_gamma 3.4 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + -llnl_gamma 3.6 + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + -llnl_gamma 3.6 + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + -llnl_gamma 4.1 + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + -llnl_gamma 5.7 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + -llnl_gamma 4.1 + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + -llnl_gamma 3.4 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + -llnl_gamma 4.1 + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + -llnl_gamma 4.1 + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + -llnl_gamma 5.7 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + -llnl_gamma 5.7 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + -llnl_gamma 4.1 + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + -llnl_gamma 5.7 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + -llnl_gamma 5.5 + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + -llnl_gamma 4.7 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + -llnl_gamma 4.7 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + -llnl_gamma 5.5 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + -llnl_gamma 5.5 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + -llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + -llnl_gamma 5.5 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + -llnl_gamma 5.5 + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + -llnl_gamma 6.7 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + -llnl_gamma 3.6 + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + -llnl_gamma 3.6 + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + -llnl_gamma 3.6 + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + -llnl_gamma 3.6 + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + -llnl_gamma 3.6 + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + -llnl_gamma 5.5 + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + -llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + -llnl_gamma 5.5 + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + -llnl_gamma 3.6 + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + -llnl_gamma 3.6 + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + -llnl_gamma 5.5 + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + -llnl_gamma 5.5 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + -llnl_gamma 5.5 + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + -llnl_gamma 5.5 + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + -llnl_gamma 5.5 + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + -llnl_gamma 3.4 + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + -llnl_gamma 3.4 + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + -llnl_gamma 3.4 + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + -llnl_gamma 4.7 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + -llnl_gamma 5.5 + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + -llnl_gamma 5.5 + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + -llnl_gamma 3.6 + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + -llnl_gamma 5.5 + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + -llnl_gamma 5.5 + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + -llnl_gamma 3.4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + -llnl_gamma 5.5 + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + -llnl_gamma 3.4 + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + -llnl_gamma 3.4 + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + -llnl_gamma 3.4 + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + -llnl_gamma 5.5 + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + -llnl_gamma 5.5 + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + -llnl_gamma 5.5 + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + -llnl_gamma 3.4 + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + -llnl_gamma 3.6 + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + -llnl_gamma 3.6 + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + -llnl_gamma 5.5 + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + -llnl_gamma 5.5 + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + -llnl_gamma 3.4 + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + -llnl_gamma 5.5 + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + -llnl_gamma 5.5 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + -llnl_gamma 5.5 + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + -llnl_gamma 3.6 + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + -llnl_gamma 3.6 + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000Cl- = HCl + -llnl_gamma 3.4 + log_k -0.710 #97TAG/ZOT + delta_h -12.298 #kJ/mol + # Enthalpy of formation: -179.377 #kJ/mol + -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + -llnl_gamma 4.7 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + -llnl_gamma 3.6 + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + -llnl_gamma 4.7 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + -llnl_gamma 5.5 + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000SO4-2 + 1.000H2O = HSO5- + -llnl_gamma 3.6 + log_k -60.210 + delta_h 419.540 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 1.32901E+1 0E+0 -2.19141E+4 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + -llnl_gamma 9.6 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + -llnl_gamma 8.2 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + -llnl_gamma 3.4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + -llnl_gamma 3.6 + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + -llnl_gamma 4.7 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + -llnl_gamma 3.4 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + -llnl_gamma 8.2 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + -llnl_gamma 8.2 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + -llnl_gamma 5.7 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + -llnl_gamma 8.2 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + -llnl_gamma 5.7 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + -llnl_gamma 4.1 + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + -llnl_gamma 3.4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + -llnl_gamma 8.2 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + -llnl_gamma 8.2 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + -llnl_gamma 5.7 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + -llnl_gamma 4.1 + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + -llnl_gamma 3.6 + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + -llnl_gamma 4.1 + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + -llnl_gamma 3.6 + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + -llnl_gamma 5.7 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + -llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + -llnl_gamma 3.4 + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + -llnl_gamma 6.7 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + -llnl_gamma 4.1 + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + -llnl_gamma 3.6 + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + -llnl_gamma 5.7 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + -llnl_gamma 4.1 + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + -llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + -llnl_gamma 4.1 + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000e- + 3.000I- = I3- + -llnl_gamma 3.6 + log_k -18.170 + delta_h 118.877 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic 2.65633E+0 0E+0 -6.20937E+3 0E+0 0E+0 + +- 2.000e- + 2.000Cl- + 1.000I- = ICl2- + -llnl_gamma 3.6 + log_k -26.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 1.000I- + 1.000H2O = IO- + -llnl_gamma 3.6 + log_k -44.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+1 0E+0 0E+0 0E+0 0E+0 + +- 8.000H+ - 8.000e- + 1.000I- + 4.000H2O = IO4- + -llnl_gamma 3.6 + log_k -164.980 + delta_h 1048.639 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic 1.87334E+1 0E+0 -5.47741E+4 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + -llnl_gamma 5.5 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + -llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + -llnl_gamma 3.6 + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + -llnl_gamma 3.4 + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000NO3- = K(NO3) + -llnl_gamma 3.4 + log_k -0.150 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + -llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2O = K(OH) + -llnl_gamma 3.4 + log_k -14.460 #76BAE/MES + delta_h 66.438 #kJ/mol + # Enthalpy of formation: -471.532 #kJ/mol + -analytic -2.82058E+0 0E+0 -3.47029E+3 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + -llnl_gamma 6.7 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000SO4-2 = K(SO4)- + -llnl_gamma 3.6 + log_k 0.880 #97SVE/SHO + delta_h 2.949 #kJ/mol + # Enthalpy of formation: -1158.53 #kJ/mol + -analytic 1.39664E+0 0E+0 -1.54037E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + -llnl_gamma 3.4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000Cl- = KCl + -llnl_gamma 3.4 + log_k -0.500 #97MAR/SMI + delta_h 4.184 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -415.036 #kJ/mol + -analytic 2.33004E-1 0E+0 -2.18545E+2 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + -llnl_gamma 3.4 + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + -llnl_gamma 4.7 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + -llnl_gamma 3.4 + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + -llnl_gamma 5.5 + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + -llnl_gamma 5.5 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + -llnl_gamma 4.1 + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + -llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + -llnl_gamma 5.5 + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + -llnl_gamma 5.5 + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + -llnl_gamma 3.4 + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + -llnl_gamma 5.5 + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + -llnl_gamma 4.1 + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + -llnl_gamma 5.5 + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + -llnl_gamma 5.7 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + -llnl_gamma 5.7 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + -llnl_gamma 5.7 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + -llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + -llnl_gamma 4.1 + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + -llnl_gamma 5.5 + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + -llnl_gamma 5.5 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + -llnl_gamma 3.6 + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + -llnl_gamma 3.4 + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + -llnl_gamma 3.4 + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + -llnl_gamma 3.4 + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + -llnl_gamma 5.5 + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + -llnl_gamma 11.6 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + -llnl_gamma 4.1 + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + -llnl_gamma 4.1 + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + -llnl_gamma 4.1 + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + -llnl_gamma 4.1 + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + -llnl_gamma 3.4 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + -llnl_gamma 3.4 + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + -llnl_gamma 4.1 + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + -llnl_gamma 3.4 + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + -llnl_gamma 4.7 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + -llnl_gamma 4.1 + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + -llnl_gamma 3.4 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + -llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + -llnl_gamma 5.7 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + -llnl_gamma 4.1 + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + -llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + -llnl_gamma 4.1 + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + -llnl_gamma 3.4 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + -llnl_gamma 3.6 + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + -llnl_gamma 4.7 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + -llnl_gamma 3.4 + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + -llnl_gamma 3.4 + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + -llnl_gamma 4.1 + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + -llnl_gamma 3.4 + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 1.000e- = Mn+3 + -llnl_gamma 8.2 + log_k -25.510 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.551E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + -llnl_gamma 8.2 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + -llnl_gamma 4.1 + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + -llnl_gamma 4.1 + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + -llnl_gamma 4.1 + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + -llnl_gamma 3.4 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + -llnl_gamma 3.6 + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + -llnl_gamma 4.1 + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + -llnl_gamma 3.4 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + -llnl_gamma 3.6 + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + -llnl_gamma 4.7 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + -llnl_gamma 6.7 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + -llnl_gamma 9.6 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + -llnl_gamma 4.1 + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 5.000e- + 4.000H2O = MnO4- + -llnl_gamma 3.6 + log_k -127.810 + delta_h 822.710 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.63224E+1 0E+0 -4.29731E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 4.000e- + 4.000H2O = MnO4-2 + -llnl_gamma 4.7 + log_k -118.430 + delta_h 711.416 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic 6.20455E+0 0E+0 -3.71598E+4 0E+0 0E+0 + +1.000Mn+2 - 8.000H+ - 3.000e- + 4.000H2O = MnO4-3 + -llnl_gamma 6.7 + log_k -113.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+2 0E+0 0E+0 0E+0 0E+0 + +8.000H+ + 3.000e- + 1.000MoO4-2 - 4.000H2O = Mo+3 + -llnl_gamma 8.2 + log_k 21.760 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.176E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + -llnl_gamma 9.6 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + -llnl_gamma 4.1 + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + -llnl_gamma 6.7 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + -llnl_gamma 9.6 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + -llnl_gamma 13.4 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + -llnl_gamma 18.1 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + -llnl_gamma 4.1 + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + -llnl_gamma 3.6 + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + -llnl_gamma 5.5 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + -llnl_gamma 3.4 + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + -llnl_gamma 5.5 + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + -llnl_gamma 3.6 + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + -llnl_gamma 3.4 + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000NO3- = Na(NO3) + -llnl_gamma 3.4 + log_k -0.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + -llnl_gamma 5.5 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2O = Na(OH) + -llnl_gamma 3.4 + log_k -14.750 #95pok/hel + delta_h 53.395 #kJ/mol + # Enthalpy of formation: -472.774 #kJ/mol + -analytic -5.39561E+0 0E+0 -2.78901E+3 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + -llnl_gamma 3.6 + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +1.000Na+ + 1.000SO4-2 = Na(SO4)- + -llnl_gamma 3.6 + log_k 0.940 #99cap/hef + delta_h -2.810 #kJ/mol + # Enthalpy of formation: -1152.49 #kJ/mol + -analytic 4.4771E-1 0E+0 1.46776E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + -llnl_gamma 3.4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + -llnl_gamma 3.4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000Cl- = NaCl + -llnl_gamma 3.4 + log_k -0.500 #04smi/mar + delta_h 2.000 #kJ/mol #04SMI/MAR + # Enthalpy of formation: -405.42 #kJ/mol + -analytic -1.49616E-1 0E+0 -1.04467E+2 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + -llnl_gamma 3.4 + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + -llnl_gamma 3.4 + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + -llnl_gamma 4.7 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + -llnl_gamma 5.7 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + -llnl_gamma 4.1 + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + -llnl_gamma 3.4 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + -llnl_gamma 4.7 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + -llnl_gamma 5.5 + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + -llnl_gamma 5.5 + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + -llnl_gamma 5.5 + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + -llnl_gamma 5.5 + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + -llnl_gamma 5.5 + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + -llnl_gamma 3.4 + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + -llnl_gamma 4.7 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + -llnl_gamma 5.5 + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + -llnl_gamma 5.5 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + -llnl_gamma 4.7 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + -llnl_gamma 6.7 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + -llnl_gamma 5.5 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + -llnl_gamma 5.5 + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + -llnl_gamma 4.1 + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + -llnl_gamma 5.5 + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + -llnl_gamma 5.5 + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + -llnl_gamma 5.5 + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + -llnl_gamma 3.4 + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + -llnl_gamma 3.4 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + -llnl_gamma 5.5 + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + -llnl_gamma 5.5 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + -llnl_gamma 5.7 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + -llnl_gamma 5.7 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + -llnl_gamma 5.7 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + -llnl_gamma 5.7 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + -llnl_gamma 4.1 + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + -llnl_gamma 3.4 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + -llnl_gamma 5.5 + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + -llnl_gamma 5.5 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + -llnl_gamma 4.1 + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + -llnl_gamma 3.4 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + -llnl_gamma 4.7 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + -llnl_gamma 5.5 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + -llnl_gamma 3.6 + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + -llnl_gamma 5.5 + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + -llnl_gamma 5.5 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + -llnl_gamma 5.5 + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + -llnl_gamma 3.4 + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + -llnl_gamma 3.4 + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + -llnl_gamma 4.1 + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + -llnl_gamma 3.4 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + -llnl_gamma 3.6 + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Ni(SeCn)+ + -llnl_gamma 4.1 + log_k 14.800 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Ni(SeCn)2 + -llnl_gamma 3.4 + log_k 28.290 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.829E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + -llnl_gamma 3.4 + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + -llnl_gamma 8.2 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + -llnl_gamma 11.6 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + -llnl_gamma 4.1 + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + -llnl_gamma 4.1 + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + -llnl_gamma 3.4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + -llnl_gamma 3.6 + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + -llnl_gamma 5.5 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + -llnl_gamma 3.6 + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + -llnl_gamma 4.1 + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + -llnl_gamma 6.7 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + -llnl_gamma 9.6 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + -llnl_gamma 18.1 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + -llnl_gamma 5.5 + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + -llnl_gamma 5.5 + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + -llnl_gamma 3.6 + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + -llnl_gamma 8.2 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + -llnl_gamma 5.5 + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + -llnl_gamma 5.5 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + -llnl_gamma 5.7 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + -llnl_gamma 8.2 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + -llnl_gamma 4.7 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + -llnl_gamma 4.1 + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + -llnl_gamma 5.7 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + -llnl_gamma 3.4 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + -llnl_gamma 4.1 + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + -llnl_gamma 3.4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + -llnl_gamma 4.7 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + -llnl_gamma 5.5 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + -llnl_gamma 5.5 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + -llnl_gamma 5.5 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + -llnl_gamma 4.1 + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + -llnl_gamma 5.7 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + -llnl_gamma 3.4 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + -llnl_gamma 3.6 + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + -llnl_gamma 8.2 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + -llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + -llnl_gamma 8.2 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + -llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + -llnl_gamma 4.1 + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + -llnl_gamma 3.4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + -llnl_gamma 4.1 + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + -llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + -llnl_gamma 5.5 + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + -llnl_gamma 5.5 + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + -llnl_gamma 5.5 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + -llnl_gamma 3.4 + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + -llnl_gamma 4.7 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + -llnl_gamma 3.6 + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + -llnl_gamma 6.7 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + -llnl_gamma 9.6 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + -llnl_gamma 5.5 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + -llnl_gamma 5.5 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + -llnl_gamma 5.5 + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + -llnl_gamma 5.5 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + -llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + -llnl_gamma 3.4 + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + -llnl_gamma 4.7 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + -llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + -llnl_gamma 5.5 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + -llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + -llnl_gamma 5.5 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + -llnl_gamma 4.1 + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + -llnl_gamma 3.4 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + -llnl_gamma 3.6 + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + -llnl_gamma 5.5 + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + -llnl_gamma 5.5 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + -llnl_gamma 3.4 + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + -llnl_gamma 3.6 + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + -llnl_gamma 3.4 + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + -llnl_gamma 4.1 + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + -llnl_gamma 3.4 + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + -llnl_gamma 4.1 + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + -llnl_gamma 3.4 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + -llnl_gamma 4.1 + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + -llnl_gamma 3.6 + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + -llnl_gamma 3.4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + -llnl_gamma 3.6 + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + -llnl_gamma 6.7 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + -llnl_gamma 8.2 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + -llnl_gamma 5.7 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + -llnl_gamma 4.1 + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + -llnl_gamma 5.7 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + -llnl_gamma 4.1 + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + -llnl_gamma 3.6 + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + -llnl_gamma 6.7 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + -llnl_gamma 3.4 + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + -llnl_gamma 3.6 + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + -llnl_gamma 4.1 + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + -llnl_gamma 3.6 + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + -llnl_gamma 3.4 + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + -llnl_gamma 4.7 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + -llnl_gamma 4.1 + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + -llnl_gamma 3.4 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + -llnl_gamma 4.1 + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + -llnl_gamma 3.4 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + -llnl_gamma 3.6 + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + -llnl_gamma 4.7 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + -llnl_gamma 3.4 + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + -llnl_gamma 3.4 + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + -llnl_gamma 8.2 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + -llnl_gamma 11.6 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + -llnl_gamma 11.6 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + -llnl_gamma 4.1 + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + -llnl_gamma 3.4 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + -llnl_gamma 3.6 + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + -llnl_gamma 4.1 + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + -llnl_gamma 3.4 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + -llnl_gamma 3.4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + -llnl_gamma 4.1 + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + -llnl_gamma 3.4 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + -llnl_gamma 3.6 + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + -llnl_gamma 4.7 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + -llnl_gamma 4.7 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + -llnl_gamma 3.4 + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + -llnl_gamma 4.7 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + -llnl_gamma 5.7 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + -llnl_gamma 5.7 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + -llnl_gamma 5.7 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + -llnl_gamma 5.7 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + -llnl_gamma 4.1 + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + -llnl_gamma 3.4 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + -llnl_gamma 3.6 + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + -llnl_gamma 4.7 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + -llnl_gamma 3.4 + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + -llnl_gamma 4.1 + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + -llnl_gamma 3.4 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + -llnl_gamma 3.6 + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + -llnl_gamma 4.7 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + -llnl_gamma 4.1 + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + -llnl_gamma 3.4 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + -llnl_gamma 4.7 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + -llnl_gamma 3.6 + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + -llnl_gamma 4.7 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + -llnl_gamma 4.1 + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + -llnl_gamma 3.4 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + -llnl_gamma 3.6 + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + -llnl_gamma 4.7 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + -llnl_gamma 5.5 + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + -llnl_gamma 5.5 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + -llnl_gamma 5.5 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + -llnl_gamma 4.1 + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + -llnl_gamma 4.7 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + -llnl_gamma 3.6 + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + -llnl_gamma 6.7 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + -llnl_gamma 9.6 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + -llnl_gamma 18.1 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + -llnl_gamma 5.5 + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + -llnl_gamma 5.5 + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + -llnl_gamma 5.5 + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + -llnl_gamma 4.1 + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + -llnl_gamma 3.6 + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + -llnl_gamma 8.2 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + -llnl_gamma 5.5 + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + -llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + -llnl_gamma 5.7 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + -llnl_gamma 8.2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + -llnl_gamma 4.1 + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + -llnl_gamma 5.7 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + -llnl_gamma 3.4 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + -llnl_gamma 4.1 + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + -llnl_gamma 3.4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + -llnl_gamma 5.5 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + -llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + -llnl_gamma 5.5 + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + -llnl_gamma 5.5 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + -llnl_gamma 5.5 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + -llnl_gamma 4.1 + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + -llnl_gamma 5.7 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + -llnl_gamma 3.4 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + -llnl_gamma 3.6 + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + -llnl_gamma 8.2 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + -llnl_gamma 8.2 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + -llnl_gamma 8.2 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + -llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + -llnl_gamma 4.1 + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + -llnl_gamma 11.6 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + -llnl_gamma 5.7 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + -llnl_gamma 8.2 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + -llnl_gamma 5.5 + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + -llnl_gamma 5.5 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + -llnl_gamma 5.5 + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + -llnl_gamma 3.4 + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + -llnl_gamma 18.1 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + -llnl_gamma 3.6 + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + -llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + -llnl_gamma 4.1 + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + -llnl_gamma 3.4 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + -llnl_gamma 4.1 + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + -llnl_gamma 5.5 + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + -llnl_gamma 5.5 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + -llnl_gamma 5.5 + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + -llnl_gamma 3.4 + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + -llnl_gamma 3.6 + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + -llnl_gamma 3.6 + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + -llnl_gamma 4.1 + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + -llnl_gamma 3.4 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + -llnl_gamma 3.4 + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + -llnl_gamma 4.1 + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + -llnl_gamma 3.4 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + -llnl_gamma 3.6 + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + -llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + -llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + -llnl_gamma 5.5 + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + -llnl_gamma 3.4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + -llnl_gamma 3.4 + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + -llnl_gamma 4.1 + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + -llnl_gamma 4.1 + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + -llnl_gamma 3.4 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + -llnl_gamma 3.4 + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + -llnl_gamma 4.1 + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + -llnl_gamma 3.4 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + -llnl_gamma 4.1 + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + -llnl_gamma 3.4 + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + -llnl_gamma 4.7 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HS- = S2-2 + -llnl_gamma 4.7 + log_k -10.540 + delta_h 67.640 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic 1.31E+0 0E+0 -3.53308E+3 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + -llnl_gamma 4.7 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +- 2.000e- + 2.000SO4-2 = S2O8-2 + -llnl_gamma 4.7 + log_k -65.380 + delta_h 473.980 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.76576E+1 0E+0 -2.47577E+4 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HS- = S3-2 + -llnl_gamma 4.7 + log_k -6.510 + delta_h 74.840 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic 6.60139E+0 0E+0 -3.90916E+3 0E+0 0E+0 + +6.000H+ + 2.000e- + 3.000SO3-2 - 3.000H2O = S3O6-2 + -llnl_gamma 4.7 + log_k 36.820 + delta_h -131.646 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.37566E+1 0E+0 6.87634E+3 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HS- = S4-2 + -llnl_gamma 4.7 + log_k -3.580 + delta_h 88.210 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic 1.18737E+1 0E+0 -4.60752E+3 0E+0 0E+0 + +12.000H+ + 6.000e- + 4.000SO3-2 - 6.000H2O = S4O6-2 + -llnl_gamma 4.7 + log_k 90.800 + delta_h -414.978 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 1.80991E+1 0E+0 2.16758E+4 0E+0 0E+0 + +- 5.000H+ - 8.000e- + 5.000HS- = S5-2 + -llnl_gamma 4.7 + log_k -0.870 + delta_h 102.840 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic 1.71468E+1 0E+0 -5.3717E+3 0E+0 0E+0 + +18.000H+ + 10.000e- + 5.000SO3-2 - 9.000H2O = S5O6-2 + -llnl_gamma 4.7 + log_k 115.390 + delta_h -592.874 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 1.15231E+1 0E+0 3.09679E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + -llnl_gamma 5.7 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + -llnl_gamma 4.1 + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + -llnl_gamma 4.1 + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + -llnl_gamma 3.6 + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + -llnl_gamma 3.6 + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + -llnl_gamma 8.2 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + -llnl_gamma 9.6 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + -llnl_gamma 13.4 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + -llnl_gamma 18.1 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + -llnl_gamma 23.7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + -llnl_gamma 3.4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + -llnl_gamma 3.6 + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + -llnl_gamma 4.7 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + -llnl_gamma 5.7 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + -llnl_gamma 4.1 + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + -llnl_gamma 5.7 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + -llnl_gamma 4.1 + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + -llnl_gamma 3.4 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + -llnl_gamma 4.7 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ - 2.000e- + 2.000HSe- = Se2-2 + -llnl_gamma 4.7 + log_k -4.500 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ - 4.000e- + 3.000HSe- = Se3-2 + -llnl_gamma 4.7 + log_k 5.240 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ - 6.000e- + 4.000HSe- = Se4-2 + -llnl_gamma 4.7 + log_k 13.380 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.338E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = SeCn- + -llnl_gamma 3.6 + log_k 13.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.303E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + -llnl_gamma 3.6 + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + -llnl_gamma 4.7 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + -llnl_gamma 6.7 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + -llnl_gamma 6.7 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + -llnl_gamma 4.7 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + -llnl_gamma 9.6 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + -llnl_gamma 9.6 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + -llnl_gamma 18.1 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + -llnl_gamma 4.1 + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + -llnl_gamma 3.6 + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + -llnl_gamma 4.1 + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + -llnl_gamma 3.6 + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + -llnl_gamma 5.7 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + -llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + -llnl_gamma 3.4 + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + -llnl_gamma 6.7 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + -llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + -llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + -llnl_gamma 5.7 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + -llnl_gamma 5.7 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + -llnl_gamma 5.7 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + -llnl_gamma 4.1 + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + -llnl_gamma 5.5 + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + -llnl_gamma 5.5 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + -llnl_gamma 5.5 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + -llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + -llnl_gamma 5.5 + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + -llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + -llnl_gamma 4.1 + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + -llnl_gamma 3.4 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + -llnl_gamma 3.6 + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + -llnl_gamma 3.4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + -llnl_gamma 3.6 + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + -llnl_gamma 4.7 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + -llnl_gamma 3.4 + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + -llnl_gamma 5.5 + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + -llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + -llnl_gamma 5.5 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + -llnl_gamma 3.4 + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + -llnl_gamma 5.7 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + -llnl_gamma 4.1 + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + -llnl_gamma 3.4 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + -llnl_gamma 3.6 + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + -llnl_gamma 4.1 + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + -llnl_gamma 3.4 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + -llnl_gamma 3.6 + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + -llnl_gamma 4.7 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + -llnl_gamma 4.1 + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + -llnl_gamma 3.4 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + -llnl_gamma 3.6 + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + -llnl_gamma 3.4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + -llnl_gamma 4.1 + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + -llnl_gamma 3.4 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + -llnl_gamma 3.6 + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + -llnl_gamma 3.4 + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + -llnl_gamma 5.5 + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + -llnl_gamma 5.5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + -llnl_gamma 5.5 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + -llnl_gamma 4.1 + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + -llnl_gamma 3.4 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + -llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + -llnl_gamma 4.1 + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + -llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + -llnl_gamma 5.5 + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + -llnl_gamma 5.5 + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + -llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + -llnl_gamma 3.4 + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + -llnl_gamma 4.1 + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + -llnl_gamma 3.4 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + -llnl_gamma 5.7 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + -llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + -llnl_gamma 3.4 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + -llnl_gamma 5.5 + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + -llnl_gamma 4.1 + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + -llnl_gamma 5.5 + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + -llnl_gamma 5.5 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + -llnl_gamma 3.6 + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + -llnl_gamma 3.4 + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + -llnl_gamma 3.4 + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + -llnl_gamma 5.5 + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + -llnl_gamma 4.1 + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + -llnl_gamma 4.1 + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + -llnl_gamma 4.1 + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + -llnl_gamma 3.4 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + -llnl_gamma 4.1 + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + -llnl_gamma 3.4 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + -llnl_gamma 3.4 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + -llnl_gamma 3.6 + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + -llnl_gamma 5.5 + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + -llnl_gamma 5.5 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + -llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + -llnl_gamma 4.1 + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + -llnl_gamma 5.5 + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + -llnl_gamma 5.5 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + -llnl_gamma 5.7 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + -llnl_gamma 5.5 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + -llnl_gamma 5.5 + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + -llnl_gamma 5.5 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + -llnl_gamma 5.5 + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + -llnl_gamma 18.1 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + -llnl_gamma 5.5 + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + -llnl_gamma 5.5 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + -llnl_gamma 5.5 + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + -llnl_gamma 8.2 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + -llnl_gamma 5.7 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + -llnl_gamma 8.2 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + -llnl_gamma 11.6 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + -llnl_gamma 5.5 + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + -llnl_gamma 5.5 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + -llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + -llnl_gamma 5.5 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + -llnl_gamma 5.5 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + -llnl_gamma 5.5 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + -llnl_gamma 8.2 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + -llnl_gamma 5.5 + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + -llnl_gamma 13.4 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + -llnl_gamma 5.5 + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + -llnl_gamma 5.5 + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + -llnl_gamma 8.2 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + -llnl_gamma 3.4 + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + -llnl_gamma 4.7 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + -llnl_gamma 5.5 + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + -llnl_gamma 5.7 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + -llnl_gamma 3.6 + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + -llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + -llnl_gamma 5.5 + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + -llnl_gamma 4.1 + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + -llnl_gamma 3.4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + -llnl_gamma 4.7 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + -llnl_gamma 5.5 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + -llnl_gamma 5.5 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + -llnl_gamma 5.5 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + -llnl_gamma 5.5 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + -llnl_gamma 5.7 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + -llnl_gamma 3.4 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + -llnl_gamma 4.7 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + -llnl_gamma 5.5 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + -llnl_gamma 5.5 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + -llnl_gamma 5.5 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + -llnl_gamma 21.1 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + -llnl_gamma 15.9 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + -llnl_gamma 5.5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + -llnl_gamma 11.6 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + -llnl_gamma 34.2 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + -llnl_gamma 51.0 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + -llnl_gamma 42.1 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + -llnl_gamma 8.2 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + -llnl_gamma 8.2 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + -llnl_gamma 5.7 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + -llnl_gamma 4.1 + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + -llnl_gamma 3.4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + -llnl_gamma 5.5 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + -llnl_gamma 9.6 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + -llnl_gamma 18.1 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + -llnl_gamma 5.5 + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + -llnl_gamma 8.2 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + -llnl_gamma 5.5 + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + -llnl_gamma 5.5 + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + -llnl_gamma 8.2 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + -llnl_gamma 5.5 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + -llnl_gamma 5.7 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + -llnl_gamma 4.1 + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + -llnl_gamma 3.4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + -llnl_gamma 5.5 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + -llnl_gamma 5.5 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + -llnl_gamma 5.7 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + -llnl_gamma 3.4 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + -llnl_gamma 8.2 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + -llnl_gamma 8.2 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + -llnl_gamma 8.2 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + -llnl_gamma 5.7 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + -llnl_gamma 4.1 + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + -llnl_gamma 3.4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + -llnl_gamma 3.6 + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + -llnl_gamma 4.7 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + -llnl_gamma 8.2 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + -llnl_gamma 5.5 + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + -llnl_gamma 5.5 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + -llnl_gamma 5.5 + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + -llnl_gamma 3.4 + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + -llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + -llnl_gamma 5.5 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + -llnl_gamma 4.1 + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + -llnl_gamma 3.4 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.1 + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + -llnl_gamma 4.1 + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + -llnl_gamma 3.4 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + -llnl_gamma 5.7 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + -llnl_gamma 3.4 + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + -llnl_gamma 5.5 + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + -llnl_gamma 5.5 + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + -llnl_gamma 5.5 + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + -llnl_gamma 5.5 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + -llnl_gamma 5.5 + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + -llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + -llnl_gamma 3.4 + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 - 12.000H+ - 12.000e- + 2.000I- + 6.000H2O = UO2(IO3)2 + -llnl_gamma 3.4 + log_k -219.540 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1954E+2 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + -llnl_gamma 4.1 + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + -llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + -llnl_gamma 5.5 + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + -llnl_gamma 4.1 + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + -llnl_gamma 3.4 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + -llnl_gamma 3.6 + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + -llnl_gamma 5.5 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + -llnl_gamma 4.7 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + -llnl_gamma 5.5 + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + -llnl_gamma 5.5 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + -llnl_gamma 5.5 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + -llnl_gamma 3.6 + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + -llnl_gamma 5.5 + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + -llnl_gamma 3.4 + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + -llnl_gamma 3.4 + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + -llnl_gamma 3.4 + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + -llnl_gamma 9.6 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + -llnl_gamma 3.4 + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + -llnl_gamma 4.7 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + -llnl_gamma 5.5 + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + -llnl_gamma 4.1 + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Br- + 3.000H2O = UO2BrO3+ + -llnl_gamma 4.1 + log_k -145.540 #92GRE/FUG + delta_h 912.300 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic 1.42879E+1 0E+0 -4.76527E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + -llnl_gamma 4.1 + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + -llnl_gamma 3.4 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000Cl- + 3.000H2O = UO2ClO3+ + -llnl_gamma 4.1 + log_k -145.740 #92GRE/FUG + delta_h 916.670 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic 1.48535E+1 0E+0 -4.78809E+4 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + -llnl_gamma 4.1 + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + -llnl_gamma 3.4 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + -llnl_gamma 3.6 + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + -llnl_gamma 4.7 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 - 6.000H+ - 6.000e- + 1.000I- + 3.000H2O = UO2IO3+ + -llnl_gamma 4.1 + log_k -109.560 #92GRE/FUG + delta_h 704.370 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic 1.38401E+1 0E+0 -3.67918E+4 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + -llnl_gamma 4.1 + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + -llnl_gamma 5.5 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- = Zn(SeCn)+ + -llnl_gamma 4.1 + log_k 14.240 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- = Zn(SeCn)2 + -llnl_gamma 3.4 + log_k 27.730 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.773E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + -llnl_gamma 3.4 + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + -llnl_gamma 9.6 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + -llnl_gamma 8.2 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + -llnl_gamma 5.7 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + -llnl_gamma 3.4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + -llnl_gamma 4.7 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + -llnl_gamma 3.4 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + -llnl_gamma 4.7 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + -llnl_gamma 34.2 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + -llnl_gamma 4.1 + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + -llnl_gamma 3.4 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + -llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + -llnl_gamma 5.7 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + -llnl_gamma 8.2 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + -llnl_gamma 5.7 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + -llnl_gamma 4.1 + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + -llnl_gamma 3.4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + -llnl_gamma 3.6 + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + -llnl_gamma 4.7 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + -llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + -llnl_gamma 5.7 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ - 1.000H+ - 2.000e- + 1.000Cn- + 1.000HSe- + log_k -27.030 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.703E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 1.000e- + log_k -13.510 + delta_h 105.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 5.02359E+0 0E+0 -5.52579E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 3.000e- + log_k 85.430 + delta_h -538.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -8.89349E+0 0E+0 2.81225E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 5.000H+ - 1.000e- + 2.000H2(PO4)- + 1.000H2O + log_k -15.880 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.588E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 3.000e- + log_k 104.890 + delta_h -616.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -3.15104E+0 0E+0 3.22124E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 4.000H+ + 1.000Am+3 - 1.000e- + 2.000H2O + log_k 34.210 + delta_h -256.160 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -1.06672E+1 0E+0 1.33801E+4 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 8.000H+ + 5.000e- + 1.000AsO4-3 - 4.000H2O + log_k -52.590 + delta_h 255.180 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -7.88445E+0 0E+0 -1.3329E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 4.000H+ + 3.000e- + 1.000B(OH)4- - 4.000H2O + log_k 35.930 + delta_h -201.796 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.7691E-1 0E+0 1.05405E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 2.000e- + log_k 97.700 + delta_h -534.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 4.0072E+0 0E+0 2.79345E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = - 2.000e- + 2.000Br- + log_k 36.390 + delta_h -242.820 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.15018E+0 0E+0 1.26834E+4 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 6.000H+ + 4.000e- + 1.000CO3-2 - 3.000H2O + log_k -32.150 + delta_h 182.260 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.19466E-1 0E+0 -9.52009E+3 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 2.000e- + log_k 96.850 + delta_h -543.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.72062E+0 0E+0 2.83628E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 12.000H+ - 4.000e- + 3.000H4(SiO4) + 1.000Zr+4 + log_k -68.270 + delta_h 204.918 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -3.237E+1 0E+0 -1.07036E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -19.980 + delta_h 60.700 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -9.34583E+0 0E+0 -3.17058E+3 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 - 2.000H+ - 4.000e- + 2.000Cn- + 2.000HSe- + log_k -31.750 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.175E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 2.000e- + log_k 13.620 + delta_h -75.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.19406E-1 0E+0 3.96557E+3 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 3.000e- + 1.000Cm+3 + log_k 104.310 + delta_h -615.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -3.43322E+0 0E+0 3.21236E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 2.000e- + log_k 9.740 + delta_h -57.600 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -3.51072E-1 0E+0 3.00865E+3 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 1.000H+ - 0.320e- + 1.000HSe- + log_k -9.300 + delta_h 21.316 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -5.5656E+0 0E+0 -1.11341E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 54.860 + delta_h -397.320 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -1.47474E+1 0E+0 2.07534E+4 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -23.090 + delta_h 76.500 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -9.68779E+0 0E+0 -3.99587E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 8.000H+ + 6.000e- + 1.000CrO4-2 - 4.000H2O + log_k -39.310 + delta_h 264.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic 6.99681E+0 0E+0 -1.38064E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 4.000H+ + 2.000e- + 1.000CrO4-2 - 2.000H2O + log_k -51.680 + delta_h 290.560 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -7.76148E-1 0E+0 -1.5177E+4 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 1.000e- + log_k 51.060 + delta_h -258.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.86041E+0 0E+0 1.34763E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 2.000e- + log_k -11.390 + delta_h 64.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.00248E-2 0E+0 -3.38996E+3 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 3.000e- + log_k 100.640 + delta_h -605.325 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.40823E+0 0E+0 3.16183E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 8.000H+ + 1.000e- + 4.000H2O + log_k 93.020 + delta_h -688.765 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -2.76463E+1 0E+0 3.59766E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 1.000e- + 2.000Cl- + log_k 11.220 #95SPA/BRU + delta_h -115.485 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -9.01207E+0 0E+0 6.03219E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 2.000H+ + 1.000e- + 1.000H2O + log_k 44.770 + delta_h -300.012 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -7.78977E+0 0E+0 1.56707E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000e- + 1.000SO4-2 + log_k -2.520 #95SPA/BRU + delta_h -92.864 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -1.87891E+1 0E+0 4.85062E+3 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 2.000e- + log_k 15.860 + delta_h -90.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 9.27E-2 0E+0 4.70102E+3 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.000H+ + 0.080e- + 1.000HSe- + log_k -3.400 + delta_h -9.700 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.09936E+0 0E+0 5.06666E+2 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 4.000H+ - 2.000e- + 4.000HSe- + log_k -25.590 + delta_h 22.200 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -2.17007E+1 0E+0 -1.15959E+3 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 8.000H+ - 2.000e- + 8.000HSe- + log_k -35.590 + delta_h -52.100 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -4.47175E+1 0E+0 2.72137E+3 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -17.120 + delta_h 47.300 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -8.83341E+0 0E+0 -2.47065E+3 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 61.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.132E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 2.000H+ + 2.000e- + 2.000HS- + log_k -17.230 + delta_h 19.564 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.38025E+1 0E+0 -1.0219E+3 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 4.000e- + 1.000Hf+4 + log_k 97.200 + delta_h -628.910 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.29801E+1 0E+0 3.28502E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 3.000e- + log_k 118.310 + delta_h -707.042 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -5.55826E+0 0E+0 3.69313E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = - 2.000e- + 2.000I- + log_k 18.120 + delta_h -113.560 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.77483E+0 0E+0 5.93164E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 1.000e- + log_k 49.490 + delta_h -252.140 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.31703E+0 0E+0 1.31702E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000e- + 1.000Li+ + log_k 51.320 + delta_h -278.470 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.53422E+0 0E+0 1.45455E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -42.760 + delta_h 136.500 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.88463E+1 0E+0 -7.12988E+3 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 3.000H+ - 1.000e- + 2.000H2O + log_k 25.270 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.527E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 2.000e- + log_k 79.780 + delta_h -467.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.03477E+0 0E+0 2.43931E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 73.530 + delta_h -421.874 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic -3.79044E-1 0E+0 2.2036E+4 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 2.000e- + log_k 39.990 + delta_h -220.800 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic 1.30756E+0 0E+0 1.15332E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 42.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.2E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -8.120 + delta_h -11.700 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -1.01697E+1 0E+0 6.11133E+2 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 8.000H+ + 6.000e- + 1.000MoO4-2 - 4.000H2O + log_k -19.580 + delta_h 146.320 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 6.05413E+0 0E+0 -7.64281E+3 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 8.000H+ + 2.000e- + 3.000MoO4-2 - 4.000H2O + log_k -63.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 4.000H+ + 2.000e- + 1.000MoO4-2 - 2.000H2O + log_k -29.880 + delta_h 162.510 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -1.40951E+0 0E+0 -8.48848E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 6.000H+ + 2.000e- + 2.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -69.910 + delta_h 385.522 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -2.36954E+0 0E+0 -2.01372E+4 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 1.000e- + log_k 45.890 + delta_h -240.340 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 3.7843E+0 0E+0 1.25538E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 6.000H+ + 1.000Nb(OH)6- + 5.000e- - 6.000H2O + log_k 41.820 + delta_h -210.685 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 4.90963E+0 0E+0 1.10048E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 2.000e- + log_k 8.020 + delta_h -55.012 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -1.61767E+0 0E+0 2.87347E+3 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 1.000H+ - 0.240e- + 1.000HSe- + log_k -12.760 + delta_h 35.689 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -6.50756E+0 0E+0 -1.86416E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 64.000H+ + 62.000e- + 8.000AsO4-3 - 32.000H2O + log_k -457.930 + delta_h 2179.308 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -7.61322E+1 0E+0 -1.13833E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 4.000H+ + 4.000e- + 2.000AsO4-3 - 2.000H2O + log_k -51.480 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.148E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 8.000H+ - 2.000e- + 4.000H2O + log_k 65.500 + delta_h -489.045 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -2.01769E+1 0E+0 2.55446E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 + 16.000H+ + 20.000e- + 2.000AsO4-3 - 8.000H2O + log_k -106.730 + delta_h 479.960 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -2.26447E+1 0E+0 -2.507E+4 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 8.000H+ + 7.000e- + 1.000AsO4-3 - 4.000H2O + log_k -56.240 + delta_h 270.988 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -8.76501E+0 0E+0 -1.41547E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -26.900 + delta_h 89.088 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -1.12925E+1 0E+0 -4.65338E+3 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 3.000e- + log_k 89.850 + delta_h -527.184 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.50854E+0 0E+0 2.75367E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 13.000H+ + 4.000e- + 3.000HS- + 2.000AsO4-3 - 8.000H2O + log_k -127.460 + delta_h 552.680 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -3.06348E+1 0E+0 -2.88684E+4 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 6.000H+ + 5.000e- + 1.000H2(PO4)- - 4.000H2O + log_k 33.040 + delta_h -159.280 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 5.13538E+0 0E+0 8.31976E+3 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 4.000e- + 1.000Pa+4 + log_k 98.750 + delta_h -620.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -9.86918E+0 0E+0 3.23848E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 2.000e- + log_k 4.250 + delta_h 0.920 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.41118E+0 0E+0 -4.80549E+1 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 2.000e- + log_k -33.030 + delta_h 189.889 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic 2.37076E-1 0E+0 -9.91858E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 4.000H+ - 2.000e- + 2.000H2O + log_k 49.600 + delta_h -296.270 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic -2.3042E+0 0E+0 1.54752E+4 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 4.000H+ - 2.000e- + 4.000HS- + log_k -39.270 + delta_h 96.116 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -2.24312E+1 0E+0 -5.02048E+3 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 3.000e- + log_k 101.430 + delta_h -591.790 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -2.24701E+0 0E+0 3.09113E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -44.420 + delta_h 244.804 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -1.53224E+0 0E+0 -1.2787E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -15.790 + delta_h 45.050 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -7.89759E+0 0E+0 -2.35312E+3 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 1.000H+ - 0.260e- + 1.000HS- + log_k -5.670 + delta_h 2.900 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -5.16194E+0 0E+0 -1.51477E+2 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 2.000e- + log_k 98.440 + delta_h -528.025 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic 5.93413E+0 0E+0 2.75806E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000e- + 1.000Rb+ + log_k 49.760 + delta_h -251.120 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 5.76573E+0 0E+0 1.31169E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 7.000H+ + 3.000e- + 1.000HS- + 1.000AsO4-3 - 4.000H2O + log_k -67.060 + delta_h 310.285 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -1.27005E+1 0E+0 -1.62073E+4 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = - 1.000H+ - 2.000e- + 1.000HS- + log_k -2.140 + delta_h -16.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.99563E+0 0E+0 8.51407E+2 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 3.000H+ + 3.000e- + 1.000Sb(OH)3 - 3.000H2O + log_k -11.670 + delta_h 83.597 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic 2.97554E+0 0E+0 -4.36657E+3 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = - 1.000H+ - 2.000e- + 1.000HSe- + log_k -7.620 + delta_h 14.300 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -5.11475E+0 0E+0 -7.4694E+2 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 1.000H+ + 2.000e- + 1.000HSe- + log_k 37.340 + delta_h -304.900 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -1.60761E+1 0E+0 1.5926E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 4.000H+ + 4.000e- + 1.000H4(SiO4) - 4.000H2O + log_k 63.190 + delta_h -317.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 7.50095E+0 0E+0 1.66037E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 3.000e- + log_k 116.620 + delta_h -691.198 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -4.47251E+0 0E+0 3.61037E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.820 + delta_h -7.637 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic 3.48206E+0 0E+0 3.98908E+2 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 2.000e- + log_k 4.800 + delta_h -9.617 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 3.11518E+0 0E+0 5.0233E+2 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 - 2.000H+ - 2.000e- + 2.000HSe- + log_k -30.790 + delta_h 133.883 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -7.33474E+0 0E+0 -6.99319E+3 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 2.000e- + log_k 98.790 + delta_h -550.900 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic 2.2766E+0 0E+0 2.87755E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 + 4.000H+ + 4.000e- - 3.000H2O + log_k -25.080 + delta_h 108.232 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -6.1186E+0 0E+0 -5.65334E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 4.000e- + log_k 123.470 + delta_h -768.700 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -1.12003E+1 0E+0 4.01519E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 4.000e- + log_k 92.830 + delta_h -591.200 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -1.07436E+1 0E+0 3.08805E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 44.000H+ + 38.000e- + 4.000AsO4-3 - 22.000H2O + log_k -86.090 + delta_h 398.700 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.62409E+1 0E+0 -2.08255E+4 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 12.000H+ + 11.000e- + 1.000AsO4-3 - 6.000H2O + log_k -10.460 + delta_h 42.140 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.0774E+0 0E+0 -2.20112E+3 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 20.000H+ + 16.000e- + 2.000AsO4-3 - 10.000H2O + log_k -65.680 + delta_h 315.020 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -1.04909E+1 0E+0 -1.64546E+4 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.500H+ - 0.500e- + 2.250H2O + log_k -1.000 + delta_h -106.318 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.96261E+1 0E+0 5.55337E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.680H+ - 0.680e- + 2.340H2O + log_k 0.950 + delta_h -119.042 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.99052E+1 0E+0 6.21799E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 5.340H+ - 1.340e- + 2.670H2O + log_k 7.000 + delta_h -162.766 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -2.15153E+1 0E+0 8.50185E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 - 2.000H+ - 2.000e- + 2.000HS- + log_k -17.970 + delta_h 40.388 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -1.08943E+1 0E+0 -2.10961E+3 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 2.000e- + log_k 25.790 + delta_h -153.390 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.08274E+0 0E+0 8.01211E+3 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 4.000e- + 1.000Zr+4 + log_k 92.590 + delta_h -608.500 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -1.40145E+1 0E+0 3.17841E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 3.000e- + 1.000Cl- + 1.000Zr+4 + log_k 69.240 + delta_h -484.380 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -1.56196E+1 0E+0 2.53009E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000e- + 2.000Cl- + 1.000Zr+4 + log_k 51.650 + delta_h -399.860 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -1.84024E+1 0E+0 2.08861E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 1.000e- + 3.000Cl- + 1.000Zr+4 + log_k 40.720 + delta_h -349.640 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.05342E+1 0E+0 1.82629E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000e- + 2.000F- + 1.000Zr+4 + log_k 32.610 + delta_h -323.200 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -2.40121E+1 0E+0 1.68819E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 1.000e- + 3.000F- + 1.000Zr+4 + log_k 2.800 + delta_h -181.550 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -2.90061E+1 0E+0 9.483E+3 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 10.000H+ + 8.000e- + 1.000CO3-2 - 3.000H2O + log_k -41.050 + delta_h 257.133 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic 3.9977E+0 0E+0 -1.3431E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 4.000H+ + 2.000e- + 1.000CO3-2 - 2.000H2O + log_k -14.640 + delta_h 6.960 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.34207E+1 0E+0 -3.63546E+2 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = - 2.000e- + 2.000Cl- + log_k 45.980 + delta_h -334.160 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.25622E+1 0E+0 1.74544E+4 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 2.000H+ + 2.000e- + log_k 0.000 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 2.000H+ + 2.000e- + 0.500O2 + log_k -41.500 + delta_h 235.759 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -1.96857E-1 0E+0 -1.23145E+4 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat new file mode 100644 index 00000000..0345012f --- /dev/null +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -0,0 +1,17148 @@ +# PHREEQC database +# Thermodynamic database ThermoChimie (www.thermochimie-tdb.com) +# Version 10a +# Nom : ThermoChimie project +# BDD Date: 11/22/2018 +# Comment: no comment + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) + -dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0440 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k -85.990 +# delta_h 559.526 kJ/mol +# +# -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 194.138 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -285.83 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + -llnl_gamma 6.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 147.35 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.325 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -278.47 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol #97SHO/SAS2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.889 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + -llnl_gamma 9.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + -llnl_gamma 4.1 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -773.893 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + -llnl_gamma 3.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + -llnl_gamma 8.2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.198 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + -llnl_gamma 5.5 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + -llnl_gamma 3.4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.258 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + -llnl_gamma 5.7 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + -llnl_gamma 11.6 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 + -llnl_gamma 5.7 + log_k -60.378 #95SIL/BID + delta_h 401.958 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 1.00423E+1 0E+0 -2.09957E+4 0E+0 0E+0 + +1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 + -llnl_gamma 11.6 + log_k -22.713 + delta_h 70.819 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -1.03056E+1 0E+0 -3.6991E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ + -llnl_gamma 4.1 + log_k -15.375 + delta_h 104.337 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 2.90403E+0 0E+0 -5.44989E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 + -llnl_gamma 5.7 + log_k -20.858 + delta_h 117.956 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic -1.92614E-1 0E+0 -6.16124E+3 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 + -llnl_gamma 3.4 + log_k -134.050 + delta_h 848.886 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic 1.46682E+1 0E+0 -4.43403E+4 0E+0 0E+0 + +4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 + -llnl_gamma 5.7 + log_k -18.770 #04CHI + delta_h 137.593 #kJ/mol + # Enthalpy of formation: -157.614 #kJ/mol + -analytic 5.33522E+0 0E+0 -7.18697E+3 0E+0 0E+0 + +5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 + -llnl_gamma 8.2 + log_k 9.128 + delta_h -85.176 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -5.79459E+0 0E+0 4.44902E+3 0E+0 0E+0 + +1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ + -llnl_gamma 4.1 + log_k -18.858 + delta_h 146.652 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 6.8347E+0 0E+0 -7.66013E+3 0E+0 0E+0 + +1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 + -llnl_gamma 5.7 + log_k -27.468 + delta_h 217.605 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 1.06551E+1 0E+0 -1.13663E+4 0E+0 0E+0 + +1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 + -llnl_gamma 8.2 + log_k 8.488 + delta_h -98.882 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -8.83577E+0 0E+0 5.16493E+3 0E+0 0E+0 + +1.000H2O - 0.500O2 = H2 + -llnl_gamma 3.4 + log_k -46.075 + delta_h 275.563 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic 2.20149E+0 0E+0 -1.43936E+4 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) + -llnl_gamma 3.4 + log_k -2.975 + delta_h 139.873 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 2.15297E+1 0E+0 -7.30606E+3 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 - 2.000O2 = HS- + -llnl_gamma 3.6 + log_k -138.290 + delta_h 868.772 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic 1.39121E+1 0E+0 -4.53791E+4 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- + -llnl_gamma 3.6 + log_k -90.410 + delta_h 593.532 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 1.35722E+1 0E+0 -3.10023E+4 0E+0 0E+0 + +1.000I- + 1.500O2 = IO3- + -llnl_gamma 3.6 + log_k 17.425 + delta_h -144.719 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic -7.92864E+0 0E+0 7.55919E+3 0E+0 0E+0 + +1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 + -llnl_gamma 3.4 + log_k -62.080 + delta_h 387.242 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic 5.76179E+0 0E+0 -2.0227E+4 0E+0 0E+0 + +1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 + -llnl_gamma 8.2 + log_k -17.908 + delta_h 168.720 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 1.16508E+1 0E+0 -8.81282E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 + -llnl_gamma 11.6 + log_k -11.178 + delta_h -9.620 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.28628E+1 0E+0 5.02461E+2 0E+0 0E+0 + +1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ + -llnl_gamma 4.1 + log_k -1.908 + delta_h 22.434 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic 2.02267E+0 0E+0 -1.17178E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + -llnl_gamma 3.4 + log_k -85.990 + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #89SHO/HEL (Uncertainty in order to cover available data) + -analytic 1.20346E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ + -llnl_gamma 4.1 + log_k 25.718 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.57175E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 + -llnl_gamma 8.2 + log_k -3.808 + delta_h 87.987 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 1.16071E+1 0E+0 -4.59585E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 + -llnl_gamma 11.6 + log_k -4.048 + delta_h -61.547 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.483E+1 0E+0 3.21479E+3 0E+0 0E+0 + +1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ + -llnl_gamma 4.1 + log_k -5.678 + delta_h 51.791 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.39579E+0 0E+0 -2.7052E+3 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 + -llnl_gamma 4.7 + log_k -133.410 + delta_h 856.296 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic 1.66064E+1 0E+0 -4.47274E+4 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 + -llnl_gamma 4.7 + log_k -118.285 + delta_h 761.149 #kJ/mol + # Enthalpy of formation: -753.5 #kJ/mol #82WAG/EVA + -analytic 1.50624E+1 0E+0 -3.97575E+4 0E+0 0E+0 + +1.000SO4-2 - 0.500O2 = SO3-2 + -llnl_gamma 4.7 + log_k -46.615 + delta_h 272.213 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic 1.0746E+0 0E+0 -1.42187E+4 0E+0 0E+0 + +1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 + -llnl_gamma 3.4 + log_k 21.255 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1255E+1 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 - 0.500O2 = SeO3-2 + -llnl_gamma 4.7 + log_k -14.955 #05OLI/NOL + delta_h 90.273 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic 8.60128E-1 0E+0 -4.71528E+3 0E+0 0E+0 + +1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 + -llnl_gamma 11.6 + log_k 30.015 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -301.657 #kJ/mol + # Enthalpy of formation: -31.511 #kJ/mol + -analytic -2.2833E+1 0E+0 1.57566E+4 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- + -llnl_gamma 3.6 + log_k 35.063 + delta_h -113.957 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 1.50982E+1 0E+0 5.95235E+3 0E+0 0E+0 + +1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 + -llnl_gamma 4.7 + log_k -32.298 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.22975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 + -llnl_gamma 8.2 + log_k -30.848 #92GRE/FUG + delta_h 241.982 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 1.15458E+1 0E+0 -1.26396E+4 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 + -llnl_gamma 11.6 + log_k -33.955 #92GRE/FUG + delta_h 135.903 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.01459E+1 0E+0 -7.0987E+3 0E+0 0E+0 + +1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ + -llnl_gamma 4.1 + log_k -20.018 + delta_h 133.755 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 3.41525E+0 0E+0 -6.98647E+3 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -6.270 #01LEM/FUG + delta_h 44.995 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61277E+0 0E+0 -2.35025E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + -llnl_gamma 3.6 + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + -llnl_gamma 4.1 + log_k -17.120 #01LEM/FUG + delta_h 110.665 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.26765E+0 0E+0 -5.78043E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + -llnl_gamma 3.6 + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.058 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + -llnl_gamma 5.5 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + -llnl_gamma 5.5 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + -llnl_gamma 4.7 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + -llnl_gamma 3.6 + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + -llnl_gamma 5.5 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + -llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + -llnl_gamma 18.1 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + -llnl_gamma 8.2 + log_k -2.700 #92GRE/FUG + delta_h 14.353 #kJ/mol + # Enthalpy of formation: -2309.477 #kJ/mol + -analytic -1.85466E-1 0E+0 -7.49708E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + -llnl_gamma 5.7 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + -llnl_gamma 4.1 + log_k 0.660 #92GRE/FUG + delta_h 81.131 #kJ/mol + # Enthalpy of formation: -4508.589 #kJ/mol + -analytic 1.48735E+1 0E+0 -4.23776E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + -llnl_gamma 18.1 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + -llnl_gamma 5.7 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4116.056 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + -llnl_gamma 4.1 + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + -llnl_gamma 3.6 + log_k -32.200 #92SAN/BRU + delta_h 227.015 #kJ/mol + # Enthalpy of formation: -4830.794 #kJ/mol + -analytic 7.57126E+0 0E+0 -1.18578E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + -llnl_gamma 4.1 + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + -llnl_gamma 6.7 + log_k 2.160 #97SVE/SHO + delta_h -28.115 #kJ/mol + # Enthalpy of formation: -1272.786 #kJ/mol + -analytic -2.76553E+0 0E+0 1.46855E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + -llnl_gamma 3.4 + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.811 #kJ/mol + # Enthalpy of formation: 10.679 #kJ/mol + -analytic 2.42926E-1 0E+0 4.11658E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 3.6 + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + -llnl_gamma 3.4 + log_k -12.000 #76BAE/MES + delta_h 47.198 #kJ/mol + # Enthalpy of formation: -132.842 #kJ/mol + -analytic -3.73128E+0 0E+0 -2.46532E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + -llnl_gamma 3.6 + log_k -24.000 #76BAE/MES + delta_h 111.635 #kJ/mol + # Enthalpy of formation: -354.235 #kJ/mol + -analytic -4.44242E+0 0E+0 -5.83109E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + -llnl_gamma 3.6 + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -605.49 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + -llnl_gamma 6.7 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -1.58736E+0 0E+0 4.54004E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + -llnl_gamma 3.6 + log_k 5.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + -llnl_gamma 3.6 + log_k 1.380 + delta_h 4.645 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19377E+0 0E+0 -2.42625E+2 0E+0 0E+0 + +1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 + -llnl_gamma 4.7 + log_k 181.915 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.81915E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + -llnl_gamma 3.6 + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + -llnl_gamma 3.4 + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.748 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + -llnl_gamma 3.6 + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.325 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + -llnl_gamma 4.7 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.18 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + -llnl_gamma 3.6 + log_k 2.690 #97SVE/SHO + delta_h -22.838 #kJ/mol + # Enthalpy of formation: -592.278 #kJ/mol + -analytic -1.31104E+0 0E+0 1.19291E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.270 #91BAL/NOR + delta_h -17.100 #kJ/mol + # Enthalpy of formation: -78.39 #kJ/mol + -analytic 2.74213E-1 0E+0 8.93194E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.270 #91BAL/NOR + delta_h -28.754 #kJ/mol + # Enthalpy of formation: -257.124 #kJ/mol + -analytic 2.32523E-1 0E+0 1.50192E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.290 #91BAL/NOR + delta_h -29.167 #kJ/mol + # Enthalpy of formation: -424.616 #kJ/mol + -analytic 1.80168E-1 0E+0 1.5235E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 5.510 #91BAL/NOR + delta_h -26.099 #kJ/mol + # Enthalpy of formation: -588.628 #kJ/mol + -analytic 9.37658E-1 0E+0 1.36324E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + -llnl_gamma 3.4 + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + -llnl_gamma 3.6 + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.347 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + -llnl_gamma 4.7 + log_k 13.280 + delta_h -114.914 #kJ/mol + # Enthalpy of formation: -179.463 #kJ/mol + -analytic -6.85204E+0 0E+0 6.00237E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + -llnl_gamma 5.5 + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + -llnl_gamma 5.5 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + -llnl_gamma 5.5 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + -llnl_gamma 5.5 + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + -llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + -llnl_gamma 5.5 + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + -llnl_gamma 5.5 + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + -llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + -llnl_gamma 5.7 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + -llnl_gamma 4.1 + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + -llnl_gamma 5.5 + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + -llnl_gamma 5.5 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + -llnl_gamma 5.5 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + -llnl_gamma 5.5 + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + -llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + -llnl_gamma 5.7 + log_k -4.950 #95POK/HEL + delta_h 49.759 #kJ/mol + # Enthalpy of formation: -774.471 #kJ/mol + -analytic 3.76739E+0 0E+0 -2.59909E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + -llnl_gamma 5.5 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + -llnl_gamma 4.1 + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + -llnl_gamma 3.4 + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + -llnl_gamma 3.6 + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + -llnl_gamma 3.4 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + -llnl_gamma 3.6 + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + -llnl_gamma 5.5 + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + -llnl_gamma 5.5 + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + -llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + -llnl_gamma 4.1 + log_k 3.170 #01TAG/SCH + delta_h 18.869 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.4757E+0 0E+0 -9.85595E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + -llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + -llnl_gamma 5.5 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + -llnl_gamma 5.5 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + -llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 #01TAG/SCH + delta_h -0.345 #kJ/mol + # Enthalpy of formation: -874.094 #kJ/mol + -analytic 6.91956E+0 0E+0 1.80206E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 #01TAG/SCH + delta_h 74.869 #kJ/mol + # Enthalpy of formation: -1134.23 #kJ/mol + -analytic 2.56165E+1 0E+0 -3.91067E+3 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 #01TAG/SCH + delta_h 0.616 #kJ/mol + # Enthalpy of formation: -1543.833 #kJ/mol + -analytic 1.66579E+1 0E+0 -3.21759E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 #01TAG/SCH + delta_h 0.824 #kJ/mol + # Enthalpy of formation: -1878.974 #kJ/mol + -analytic 1.90744E+1 0E+0 -4.30405E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + -llnl_gamma 5.7 + log_k -2.380 #01TAG/SCH + delta_h 77.382 #kJ/mol + # Enthalpy of formation: -1922.212 #kJ/mol + -analytic 1.11767E+1 0E+0 -4.04194E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + -llnl_gamma 3.4 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + -llnl_gamma 5.5 + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + -llnl_gamma 5.5 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + -llnl_gamma 4.1 + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.775 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 + -llnl_gamma 18.1 + log_k 16.398 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63975E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + -llnl_gamma 5.5 + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + -llnl_gamma 5.5 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + -llnl_gamma 5.5 + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + -llnl_gamma 5.7 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + -llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + -llnl_gamma 5.5 + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + -llnl_gamma 5.5 + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + -llnl_gamma 5.5 + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + -llnl_gamma 4.1 + log_k -1.740 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + -llnl_gamma 3.6 + log_k -5.310 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + -llnl_gamma 5.5 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + -llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + -llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + -llnl_gamma 5.5 + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + -llnl_gamma 5.5 + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + -llnl_gamma 5.5 + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + -llnl_gamma 5.5 + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + -llnl_gamma 5.5 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.430 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + -llnl_gamma 4.1 + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + -llnl_gamma 3.6 + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol #Estimated by analogy to Ln (III) + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + -llnl_gamma 5.7 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + -llnl_gamma 4.1 + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.291 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + -llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + -llnl_gamma 4.1 + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + -llnl_gamma 3.4 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.868 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + -llnl_gamma 3.6 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + -llnl_gamma 6.7 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + -llnl_gamma 3.6 + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + -llnl_gamma 3.4 + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + -llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + -llnl_gamma 3.4 + log_k -7.760 #ANDRA report (C RP 0ENQ 02-001, Estimations from lanthanides) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + -llnl_gamma 6.7 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + -llnl_gamma 3.4 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + -llnl_gamma 3.6 + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + -llnl_gamma 4.7 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + -llnl_gamma 3.6 + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + -llnl_gamma 3.6 + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + -llnl_gamma 3.6 + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + -llnl_gamma 3.6 + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1469.516 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + -llnl_gamma 3.4 + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + -llnl_gamma 4.1 + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + -llnl_gamma 4.1 + log_k -13.470 #76BAE/MES + delta_h 87.397 #kJ/mol + # Enthalpy of formation: -733.233 #kJ/mol + -analytic 1.84127E+0 0E+0 -4.56506E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + -llnl_gamma 3.4 + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.772 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + -llnl_gamma 4.1 + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k 0.060 + delta_h 11.481 #kJ/mol + # Enthalpy of formation: -690.399 #kJ/mol #97SVE/SHO + -analytic 2.07138E+0 0E+0 -5.99694E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k 0.400 + delta_h 6.698 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57344E+0 0E+0 -3.4986E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO + -llnl_gamma 3.4 + log_k -31.395 + delta_h 262.373 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 1.45707E+1 0E+0 -1.37047E+4 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + -llnl_gamma 3.4 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + -llnl_gamma 5.5 + log_k 1.120 #95DER/DIG + delta_h 0.143 #kJ/mol + # Enthalpy of formation: -1028.867 #kJ/mol + -analytic 1.14505E+0 0E+0 -7.4694E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + -llnl_gamma 5.5 + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + -llnl_gamma 3.6 + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + -llnl_gamma 5.5 + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + -llnl_gamma 5.5 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + -llnl_gamma 4.1 + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + -llnl_gamma 4.1 + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + -llnl_gamma 3.4 + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 11.430 #96BOU1 + delta_h -23.595 #kJ/mol + # Enthalpy of formation: -1241.826 #kJ/mol + -analytic 7.29634E+0 0E+0 1.23245E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + -llnl_gamma 5.5 + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + -llnl_gamma 5.5 + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + -llnl_gamma 5.5 + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + -llnl_gamma 5.5 + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + -llnl_gamma 5.5 + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + -llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + -llnl_gamma 5.5 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + -llnl_gamma 3.4 + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + -llnl_gamma 5.5 + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + -llnl_gamma 3.6 + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + -llnl_gamma 5.5 + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + -llnl_gamma 4.1 + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + -llnl_gamma 5.5 + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + -llnl_gamma 5.5 + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + -llnl_gamma 5.7 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + -llnl_gamma 5.7 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + -llnl_gamma 5.7 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + -llnl_gamma 5.7 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NO3- = Ca(NO3)+ + -llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NO3- = Ca(NO3)2 + -llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + -llnl_gamma 5.5 + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + -llnl_gamma 5.5 + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + -llnl_gamma 4.1 + log_k -12.780 #87GAR/PAR + delta_h 77.207 #kJ/mol + # Enthalpy of formation: -751.623 #kJ/mol + -analytic 7.46066E-1 0E+0 -4.0328E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + -llnl_gamma 5.5 + log_k 3.190 #05HUM/AND + delta_h 6.811 #kJ/mol + # Enthalpy of formation: -1366.849 #kJ/mol + -analytic 4.38323E+0 0E+0 -3.55763E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + -llnl_gamma 5.5 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + -llnl_gamma 3.6 + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + -llnl_gamma 5.5 + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + -llnl_gamma 3.4 + log_k 1.350 + delta_h 3.786 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol #03-91 MINTEQL-PSI + -analytic 2.01328E+0 0E+0 -1.97756E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + -llnl_gamma 3.4 + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.047 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + -llnl_gamma 3.4 + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + -llnl_gamma 5.7 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + -llnl_gamma 5.5 + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + -llnl_gamma 8.2 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = Ca2UO2(CO3)3 + -llnl_gamma 3.4 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + -llnl_gamma 8.2 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + -llnl_gamma 11.6 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + -llnl_gamma 4.1 + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + -llnl_gamma 3.4 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 #97SVE/SHO + delta_h 7.150 #kJ/mol + # Enthalpy of formation: -702.93 #kJ/mol + -analytic 9.62624E-1 0E+0 -3.7347E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 #97SVE/SHO + delta_h -5.857 #kJ/mol + # Enthalpy of formation: -883.016 #kJ/mol + -analytic -1.6661E+0 0E+0 3.05932E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.940 #96BOU + delta_h 17.238 #kJ/mol #96BOU + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + -llnl_gamma 4.1 + log_k 0.140 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + -llnl_gamma 3.4 + log_k -0.020 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + -llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + -llnl_gamma 5.5 + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + -llnl_gamma 4.7 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + -llnl_gamma 3.4 + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + -llnl_gamma 4.7 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + -llnl_gamma 4.1 + log_k 4.350 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + -llnl_gamma 3.4 + log_k 8.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + -llnl_gamma 3.6 + log_k 11.950 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + -llnl_gamma 4.7 + log_k 14.440 + delta_h -85.384 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic -5.18613E-1 0E+0 4.45991E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + -llnl_gamma 4.1 + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + -llnl_gamma 5.7 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + -llnl_gamma 5.7 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + -llnl_gamma 5.7 + log_k 5.930 #ANDRA report (C RP 0ENQ 02-001, Interpolated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + -llnl_gamma 5.7 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + -llnl_gamma 4.1 + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + -llnl_gamma 3.4 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + -llnl_gamma 4.1 + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + -llnl_gamma 3.4 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + -llnl_gamma 3.6 + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + -llnl_gamma 4.7 + log_k -47.480 #91RAI/FEL1 + delta_h 229.570 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26112E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + -llnl_gamma 3.4 + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + -llnl_gamma 3.4 + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ + -llnl_gamma 4.1 + log_k 58.265 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 + -llnl_gamma 3.4 + log_k 115.380 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1538E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- + -llnl_gamma 3.6 + log_k 171.875 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71875E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 + -llnl_gamma 4.7 + log_k 228.690 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2869E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + -llnl_gamma 3.4 + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + -llnl_gamma 11.6 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + -llnl_gamma 4.1 + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + -llnl_gamma 3.4 + log_k 2.920 + delta_h -15.743 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.61949E-1 0E+0 8.22313E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + -llnl_gamma 3.6 + log_k 3.190 + delta_h -28.846 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86359E+0 0E+0 1.50673E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.1 + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.963 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.004 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + -llnl_gamma 3.4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + -llnl_gamma 4.1 + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + -llnl_gamma 3.4 + log_k 3.530 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 2.0345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + -llnl_gamma 3.6 + log_k 4.640 + delta_h -38.648 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13083E+0 0E+0 2.01872E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + -llnl_gamma 4.7 + log_k 5.480 + delta_h -75.610 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76628E+0 0E+0 3.94938E+3 0E+0 0E+0 + +2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 + -llnl_gamma 3.4 + log_k -4.215 + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 1.21543E+0 0E+0 -1.61908E+3 0E+0 0E+0 + +1.000Cl- + 2.000O2 = ClO4- + -llnl_gamma 3.6 + log_k -15.810 + delta_h 63.248 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic -4.72944E+0 0E+0 -3.30367E+3 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + -llnl_gamma 5.5 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + -llnl_gamma 5.5 + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + -llnl_gamma 5.5 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + -llnl_gamma 4.1 + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + -llnl_gamma 3.6 + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + -llnl_gamma 5.7 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + -llnl_gamma 4.1 + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.703 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.814 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + -llnl_gamma 5.5 + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + -llnl_gamma 5.5 + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + -llnl_gamma 5.5 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + -llnl_gamma 3.6 + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + -llnl_gamma 4.1 + log_k 7.900 #06DUR/CER + delta_h 153.981 #kJ/mol + # Enthalpy of formation: -1136.249 #kJ/mol + -analytic 3.48763E+1 0E+0 -8.04298E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + -llnl_gamma 5.7 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + -llnl_gamma 4.1 + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + -llnl_gamma 5.7 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + -llnl_gamma 4.1 + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.079 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + -llnl_gamma 3.4 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + -llnl_gamma 5.7 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -820.05 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + -llnl_gamma 3.4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + -llnl_gamma 4.1 + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + -llnl_gamma 4.1 + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + -llnl_gamma 3.4 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.552 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + -llnl_gamma 3.6 + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + -llnl_gamma 4.7 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.435 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ + -llnl_gamma 4.1 + log_k 57.525 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7525E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + -llnl_gamma 3.4 + log_k 2.700 #05OLI/NOL + delta_h -3.617 #kJ/mol + # Enthalpy of formation: -664.716 #kJ/mol + -analytic 2.06633E+0 0E+0 1.88929E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + -llnl_gamma 8.2 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + -llnl_gamma 11.6 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + -llnl_gamma 3.4 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.58 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + -llnl_gamma 3.4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + -llnl_gamma 4.1 + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)(CO3)2-2 + -llnl_gamma 4.7 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + -llnl_gamma 4.1 + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.117 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + -llnl_gamma 5.7 + log_k -3.420 #04RAI/MOO + delta_h 37.222 #kJ/mol + # Enthalpy of formation: -489.108 #kJ/mol + -analytic 3.101E+0 0E+0 -1.94424E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + -llnl_gamma 4.1 + log_k -8.900 #11GRI/COL4 + delta_h 93.198 #kJ/mol + # Enthalpy of formation: -718.961 #kJ/mol + -analytic 7.42756E+0 0E+0 -4.86806E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + -llnl_gamma 3.4 + log_k -14.340 #04RAI/MOO + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -954.285 #kJ/mol + -analytic 1.08358E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + -llnl_gamma 3.6 + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)2-2 + -llnl_gamma 4.7 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + -llnl_gamma 4.7 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + -llnl_gamma 6.7 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000CO3-2 + 1.000Cr+3 + 4.000H2O = Cr(OH)4(CO3)-3 + -llnl_gamma 6.7 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + -llnl_gamma 9.6 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.02 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + -llnl_gamma 3.6 + log_k -25.860 #04RAI/MOO + delta_h 193.614 #kJ/mol + # Enthalpy of formation: -1190.205 #kJ/mol + -analytic 8.05967E+0 0E+0 -1.01131E+4 0E+0 0E+0 + +- 1.000H+ + 1.000CO3-2 + 1.000Cr+3 + 1.000H2O = Cr(OH)CO3 + -llnl_gamma 3.4 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + -llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + -llnl_gamma 11.6 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + -llnl_gamma 4.7 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + -llnl_gamma 15.9 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.620 + delta_h 22.588 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33724E+0 0E+0 -1.17985E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.894 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + -llnl_gamma 5.7 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + -llnl_gamma 4.1 + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + -llnl_gamma 3.4 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + -llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.0348E+0 0E+0 -2.84673E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + -llnl_gamma 4.1 + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + -llnl_gamma 5.5 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + -llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + -llnl_gamma 5.5 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + -llnl_gamma 3.4 + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + -llnl_gamma 3.4 + log_k 0.100 + delta_h 5.912 #kJ/mol + # Enthalpy of formation: -373.497 #kJ/mol + -analytic 1.13574E+0 0E+0 -3.08805E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + -llnl_gamma 3.4 + log_k -0.090 + delta_h 7.514 #kJ/mol + # Enthalpy of formation: -417.566 #kJ/mol + -analytic 1.22639E+0 0E+0 -3.92483E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + -llnl_gamma 3.4 + log_k -0.380 + delta_h 2.436 #kJ/mol + # Enthalpy of formation: -590.913 #kJ/mol + -analytic 4.67683E-2 0E+0 -1.27241E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 1.050 + delta_h -0.071 #kJ/mol + # Enthalpy of formation: -314.85 #kJ/mol + -analytic 1.03756E+0 0E+0 3.70858E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + -llnl_gamma 4.1 + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + -llnl_gamma 3.4 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + -llnl_gamma 3.6 + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + -llnl_gamma 3.4 + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + -llnl_gamma 5.5 + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + -llnl_gamma 5.5 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + -llnl_gamma 4.1 + log_k 7.900 #95SPA/BRU + delta_h 167.547 #kJ/mol + # Enthalpy of formation: -1113.008 #kJ/mol + -analytic 3.72529E+1 0E+0 -8.75158E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + -llnl_gamma 3.6 + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + -llnl_gamma 4.1 + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + -llnl_gamma 3.6 + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + -llnl_gamma 5.5 + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + -llnl_gamma 5.5 + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + -llnl_gamma 5.7 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + -llnl_gamma 5.7 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.331 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.464 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.861 #kJ/mol + # Enthalpy of formation: -1235.953 #kJ/mol + -analytic 1.35443E+1 0E+0 -1.18498E+4 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 1.000HIsa- + 3.000H2O = Eu(OH)3(HIsa)- + -llnl_gamma 5.5 + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.852 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + -llnl_gamma 5.5 + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + -llnl_gamma 5.5 + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + -llnl_gamma 5.5 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + -llnl_gamma 3.4 + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + -llnl_gamma 6.7 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + -llnl_gamma 5.5 + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + -llnl_gamma 5.5 + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + -llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.088 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + -llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 23.017 #kJ/mol + # Enthalpy of formation: -2400.987 #kJ/mol + -analytic 9.2324E+0 0E+0 -1.20226E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + -llnl_gamma 5.5 + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + -llnl_gamma 5.5 + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + -llnl_gamma 5.7 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.511 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + -llnl_gamma 4.1 + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.646 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + -llnl_gamma 5.7 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.476 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + -llnl_gamma 4.1 + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.151 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.719 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.542 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.717 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + -llnl_gamma 5.7 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + -llnl_gamma 4.1 + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + -llnl_gamma 3.4 + log_k 5.690 #98KIN in 99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + -llnl_gamma 4.7 + log_k 7.450 #98KIN in 99CHI3 + delta_h 55.740 #kJ/mol + # Enthalpy of formation: -1384.72 #kJ/mol + -analytic 1.72152E+1 0E+0 -2.9115E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + -llnl_gamma 6.7 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + -llnl_gamma 5.5 + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + -llnl_gamma 5.5 + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + -llnl_gamma 5.5 + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + -llnl_gamma 5.5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + -llnl_gamma 5.5 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + -llnl_gamma 6.7 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + -llnl_gamma 9.6 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + -llnl_gamma 5.5 + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + -llnl_gamma 5.5 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + -llnl_gamma 5.5 + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + -llnl_gamma 5.5 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + -llnl_gamma 4.1 + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + -llnl_gamma 5.7 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + -llnl_gamma 5.7 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + -llnl_gamma 5.5 + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + -llnl_gamma 5.5 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + -llnl_gamma 5.5 + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + -llnl_gamma 5.5 + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + -llnl_gamma 5.5 + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + -llnl_gamma 5.5 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + -llnl_gamma 5.5 + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + -llnl_gamma 5.5 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + -llnl_gamma 3.4 + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + -llnl_gamma 4.1 + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + -llnl_gamma 4.1 + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + -llnl_gamma 4.1 + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + -llnl_gamma 5.7 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + -llnl_gamma 5.7 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + -llnl_gamma 5.7 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + -llnl_gamma 5.7 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + -llnl_gamma 5.7 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + -llnl_gamma 5.5 + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + -llnl_gamma 5.5 + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + -llnl_gamma 5.5 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + -llnl_gamma 5.5 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + -llnl_gamma 5.5 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + -llnl_gamma 5.5 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + -llnl_gamma 5.5 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + -llnl_gamma 5.5 + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + -llnl_gamma 4.1 + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + -llnl_gamma 5.7 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + -llnl_gamma 3.4 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + -llnl_gamma 5.5 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + -llnl_gamma 5.5 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + -llnl_gamma 5.5 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + -llnl_gamma 5.5 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + -llnl_gamma 4.1 + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + -llnl_gamma 3.4 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + -llnl_gamma 5.5 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + -llnl_gamma 3.6 + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol #76BAE/MES in 99CHI3 + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + -llnl_gamma 3.6 + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol #76BAE/MES in 98CHI + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + -llnl_gamma 4.7 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.747 #kJ/mol + # Enthalpy of formation: -1074.572 #kJ/mol + -analytic -1.81888E+1 0E+0 -8.29192E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + -llnl_gamma 5.5 + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + -llnl_gamma 5.5 + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + -llnl_gamma 5.5 + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + -llnl_gamma 5.5 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + -llnl_gamma 5.5 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + -llnl_gamma 5.5 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + -llnl_gamma 3.4 + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + -llnl_gamma 4.1 + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol #95BOU in 98CHI + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + -llnl_gamma 3.6 + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + -llnl_gamma 4.1 + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + -llnl_gamma 3.4 + log_k 2.710 #01SEB/POT2 + delta_h -12.602 #kJ/mol + # Enthalpy of formation: -706.102 #kJ/mol + -analytic 5.02228E-1 0E+0 6.58247E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + -llnl_gamma 5.5 + log_k 17.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + -llnl_gamma 5.5 + log_k 40.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + -llnl_gamma 11.6 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -613.176 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + -llnl_gamma 15.9 + log_k -6.300 #76BAE/MES in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + -llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + -llnl_gamma 4.1 + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + -llnl_gamma 3.4 + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + -llnl_gamma 3.6 + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + -llnl_gamma 4.1 + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol #91PEA/BER in 98CHI + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + -llnl_gamma 5.7 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + -llnl_gamma 3.4 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + -llnl_gamma 4.1 + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + -llnl_gamma 3.4 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + -llnl_gamma 3.6 + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + -llnl_gamma 3.6 + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + -llnl_gamma 4.1 + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + -llnl_gamma 5.7 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + -llnl_gamma 4.1 + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + -llnl_gamma 3.4 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol #92PEA/BER in 98CHI + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + -llnl_gamma 4.1 + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + -llnl_gamma 4.1 + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + -llnl_gamma 5.7 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + -llnl_gamma 5.7 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + -llnl_gamma 4.1 + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + -llnl_gamma 5.7 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + -llnl_gamma 5.5 + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + -llnl_gamma 4.7 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + -llnl_gamma 4.7 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + -llnl_gamma 5.5 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + -llnl_gamma 5.5 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + -llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + -llnl_gamma 5.5 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + -llnl_gamma 5.5 + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol #05HUM/AND + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + -llnl_gamma 6.7 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + -llnl_gamma 3.6 + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + -llnl_gamma 3.6 + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + -llnl_gamma 3.6 + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol #92GRE/FUG + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + -llnl_gamma 3.6 + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + -llnl_gamma 3.6 + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + -llnl_gamma 5.5 + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + -llnl_gamma 5.5 + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + -llnl_gamma 5.5 + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + -llnl_gamma 3.6 + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + -llnl_gamma 3.6 + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + -llnl_gamma 5.5 + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + -llnl_gamma 5.5 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + -llnl_gamma 5.5 + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + -llnl_gamma 5.5 + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + -llnl_gamma 5.5 + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + -llnl_gamma 3.4 + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + -llnl_gamma 3.4 + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + -llnl_gamma 3.4 + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + -llnl_gamma 4.7 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + -llnl_gamma 5.5 + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + -llnl_gamma 5.5 + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + -llnl_gamma 3.6 + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + -llnl_gamma 5.5 + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + -llnl_gamma 5.5 + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + -llnl_gamma 3.4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + -llnl_gamma 5.5 + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + -llnl_gamma 3.4 + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 #04CHI + delta_h 20.193 #kJ/mol + # Enthalpy of formation: -733.307 #kJ/mol + -analytic 6.33766E+0 0E+0 -1.05475E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + -llnl_gamma 3.4 + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + -llnl_gamma 3.4 + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + -llnl_gamma 5.5 + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + -llnl_gamma 5.5 + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + -llnl_gamma 5.5 + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + -llnl_gamma 3.4 + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + -llnl_gamma 3.6 + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + -llnl_gamma 3.6 + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + -llnl_gamma 5.5 + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + -llnl_gamma 5.5 + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + -llnl_gamma 3.4 + log_k 19.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + -llnl_gamma 5.5 + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + -llnl_gamma 5.5 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + -llnl_gamma 5.5 + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + -llnl_gamma 3.6 + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + -llnl_gamma 3.6 + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000Cl- = HCl + -llnl_gamma 3.4 + log_k -0.710 #97TAG/ZOT + delta_h -12.298 #kJ/mol + # Enthalpy of formation: -179.377 #kJ/mol + -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.985 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + -llnl_gamma 4.7 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + -llnl_gamma 3.6 + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + -llnl_gamma 4.7 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + -llnl_gamma 5.5 + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 #04CHI + delta_h 3.818 #kJ/mol + # Enthalpy of formation: -749.683 #kJ/mol + -analytic 3.16888E+0 0E+0 -1.99428E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- + -llnl_gamma 3.6 + log_k -17.215 + delta_h 139.777 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 7.27284E+0 0E+0 -7.30105E+3 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + -llnl_gamma 9.6 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + -llnl_gamma 8.2 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + -llnl_gamma 3.4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + -llnl_gamma 3.6 + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + -llnl_gamma 4.7 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + -llnl_gamma 3.4 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + -llnl_gamma 8.2 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + -llnl_gamma 8.2 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + -llnl_gamma 5.7 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + -llnl_gamma 8.2 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + -llnl_gamma 5.7 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + -llnl_gamma 4.1 + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + -llnl_gamma 3.4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + -llnl_gamma 8.2 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + -llnl_gamma 8.2 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + -llnl_gamma 5.7 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + -llnl_gamma 4.1 + log_k 8.000 #95SPA/BRU + delta_h 168.557 #kJ/mol + # Enthalpy of formation: -1213.716 #kJ/mol + -analytic 3.75299E+1 0E+0 -8.80433E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + -llnl_gamma 3.6 + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + -llnl_gamma 4.1 + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + -llnl_gamma 3.6 + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + -llnl_gamma 5.7 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + -llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 143.847 #kJ/mol + # Enthalpy of formation: -1134.855 #kJ/mol + -analytic 9.50088E+0 0E+0 -7.51364E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.464 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 295.819 #kJ/mol + # Enthalpy of formation: -1554.542 #kJ/mol + -analytic 1.11252E+1 0E+0 -1.54517E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + -llnl_gamma 3.4 + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + -llnl_gamma 6.7 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + -llnl_gamma 4.1 + log_k 3.400 #95SPA/BRU + delta_h 15.384 #kJ/mol + # Enthalpy of formation: -1600.998 #kJ/mol + -analytic 6.09516E+0 0E+0 -8.03561E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + -llnl_gamma 3.6 + log_k 4.900 #95SPA/BRU + delta_h 23.668 #kJ/mol + # Enthalpy of formation: -2502.054 #kJ/mol + -analytic 9.04645E+0 0E+0 -1.23626E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + -llnl_gamma 5.7 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + -llnl_gamma 4.1 + log_k -0.290 #81TUR/WHI + delta_h 36.357 #kJ/mol + # Enthalpy of formation: -1004.844 #kJ/mol + -analytic 6.07946E+0 0E+0 -1.89906E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + -llnl_gamma 5.7 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + -llnl_gamma 4.1 + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- + -llnl_gamma 3.6 + log_k 24.825 + delta_h -160.886 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol #92JOH/OEL + -analytic -3.36098E+0 0E+0 8.40365E+3 0E+0 0E+0 + +2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- + -llnl_gamma 3.6 + log_k 16.195 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6195E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 0.500O2 = IO- + -llnl_gamma 3.6 + log_k -1.005 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.005E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 2.000O2 = IO4- + -llnl_gamma 3.6 + log_k 7.000 + delta_h -70.413 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol #92JOH/OEL + -analytic -5.33581E+0 0E+0 3.67792E+3 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + -llnl_gamma 5.5 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + -llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + -llnl_gamma 3.6 + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + -llnl_gamma 3.4 + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000NO3- = K(NO3) + -llnl_gamma 3.4 + log_k -0.150 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + -llnl_gamma 5.5 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2O = K(OH) + -llnl_gamma 3.4 + log_k -14.460 #76BAE/MES + delta_h 66.438 #kJ/mol + # Enthalpy of formation: -471.532 #kJ/mol + -analytic -2.82058E+0 0E+0 -3.47029E+3 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + -llnl_gamma 6.7 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000SO4-2 = K(SO4)- + -llnl_gamma 3.6 + log_k 0.880 #97SVE/SHO + delta_h 2.949 #kJ/mol + # Enthalpy of formation: -1158.53 #kJ/mol + -analytic 1.39664E+0 0E+0 -1.54037E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + -llnl_gamma 3.4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000Cl- = KCl + -llnl_gamma 3.4 + log_k -0.500 #97MAR/SMI + delta_h 4.184 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -415.036 #kJ/mol + -analytic 2.33004E-1 0E+0 -2.18545E+2 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + -llnl_gamma 3.4 + log_k -1.570 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol #92JOH/OEL + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + -llnl_gamma 4.7 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + -llnl_gamma 3.4 + log_k 2.980 #97SVE/SHO + delta_h 8.810 #kJ/mol + # Enthalpy of formation: -1133.42 #kJ/mol + -analytic 4.52344E+0 0E+0 -4.60178E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + -llnl_gamma 5.5 + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + -llnl_gamma 5.5 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + -llnl_gamma 4.1 + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 11.370 #95SHO/KOR + delta_h -12.888 #kJ/mol + # Enthalpy of formation: -1155.118 #kJ/mol + -analytic 9.11212E+0 0E+0 6.73186E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + -llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + -llnl_gamma 5.5 + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + -llnl_gamma 5.5 + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + -llnl_gamma 3.4 + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + -llnl_gamma 5.5 + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + -llnl_gamma 4.1 + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + -llnl_gamma 5.5 + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + -llnl_gamma 5.7 + log_k 0.100 + delta_h 0.022 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol #03-91 MINTEQL-PSI + -analytic 1.03854E-1 0E+0 -1.14914E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + -llnl_gamma 5.7 + log_k -0.300 + delta_h 0.066 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol #03-91 MINTEQL-PSI + -analytic -2.88437E-1 0E+0 -3.44742E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + -llnl_gamma 5.7 + log_k -1.000 + delta_h 0.088 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.84583E-1 0E+0 -4.59655E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + -llnl_gamma 5.5 + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + -llnl_gamma 4.1 + log_k -11.680 #97SHO/SAS2 + delta_h 62.834 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71972E-1 0E+0 -3.28204E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + -llnl_gamma 5.5 + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + -llnl_gamma 5.5 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + -llnl_gamma 3.6 + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 7.200 #76SMI/MAR + delta_h 12.540 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.39691E+0 0E+0 -6.55009E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + -llnl_gamma 3.4 + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + -llnl_gamma 3.4 + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + -llnl_gamma 3.4 + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + -llnl_gamma 5.5 + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + -llnl_gamma 11.6 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.132 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + -llnl_gamma 4.1 + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + -llnl_gamma 4.1 + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 #96BOU1 + delta_h -1.728 #kJ/mol + # Enthalpy of formation: -635.808 #kJ/mol + -analytic 4.72678E-2 0E+0 9.02596E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + -llnl_gamma 4.1 + log_k 1.800 #96BOU + delta_h 13.389 #kJ/mol #96BOU + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + -llnl_gamma 4.1 + log_k 0.180 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + -llnl_gamma 3.4 + log_k 0.030 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + -llnl_gamma 3.4 + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + -llnl_gamma 4.1 + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + -llnl_gamma 3.4 + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + -llnl_gamma 4.7 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + -llnl_gamma 4.1 + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + -llnl_gamma 3.4 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + -llnl_gamma 5.7 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + -llnl_gamma 5.7 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + -llnl_gamma 4.1 + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + -llnl_gamma 3.4 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + -llnl_gamma 4.1 + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + -llnl_gamma 3.4 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + -llnl_gamma 3.6 + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + -llnl_gamma 4.7 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + -llnl_gamma 3.4 + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + -llnl_gamma 3.4 + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol #95CHI + # Enthalpy of formation: -1116.04 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + -llnl_gamma 4.1 + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + -llnl_gamma 3.4 + log_k 2.430 #05OLI/NOL + delta_h -1.560 #kJ/mol + # Enthalpy of formation: -825.861 #kJ/mol + -analytic 2.1567E+0 0E+0 8.14844E+1 0E+0 0E+0 + +1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 + -llnl_gamma 8.2 + log_k -4.013 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0125E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + -llnl_gamma 8.2 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + -llnl_gamma 4.1 + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + -llnl_gamma 4.1 + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + -llnl_gamma 4.1 + log_k 0.270 + delta_h 18.516 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol #97SVE/SHO + -analytic 3.51386E+0 0E+0 -9.67157E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + -llnl_gamma 3.4 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + -llnl_gamma 3.6 + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + -llnl_gamma 4.1 + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + -llnl_gamma 3.4 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + -llnl_gamma 3.6 + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + -llnl_gamma 4.7 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + -llnl_gamma 6.7 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + -llnl_gamma 9.6 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + -llnl_gamma 4.1 + log_k 0.230 #92JOH/OEL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- + -llnl_gamma 3.6 + log_k -20.323 + delta_h 123.303 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol #92JOH/OEL + -analytic 1.27914E+0 0E+0 -6.44053E+3 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 + -llnl_gamma 4.7 + log_k -32.440 + delta_h 151.890 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol #92JOH/OEL + -analytic -5.83005E+0 0E+0 -7.93376E+3 0E+0 0E+0 + +1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 + -llnl_gamma 6.7 + log_k -48.508 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.85075E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 + -llnl_gamma 8.2 + log_k -42.733 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.27325E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + -llnl_gamma 9.6 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + -llnl_gamma 4.1 + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + -llnl_gamma 6.7 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + -llnl_gamma 9.6 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + -llnl_gamma 13.4 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + -llnl_gamma 18.1 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + -llnl_gamma 4.1 + log_k 9.240 + delta_h -52.090 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 1.14237E-1 0E+0 2.72085E+3 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + -llnl_gamma 3.6 + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + -llnl_gamma 5.5 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + -llnl_gamma 3.4 + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + -llnl_gamma 5.5 + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + -llnl_gamma 3.6 + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + -llnl_gamma 3.4 + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000NO3- = Na(NO3) + -llnl_gamma 3.4 + log_k -0.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + -llnl_gamma 5.5 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2O = Na(OH) + -llnl_gamma 3.4 + log_k -14.750 #95pok/hel + delta_h 53.395 #kJ/mol + # Enthalpy of formation: -472.774 #kJ/mol + -analytic -5.39561E+0 0E+0 -2.78901E+3 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + -llnl_gamma 3.6 + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +1.000Na+ + 1.000SO4-2 = Na(SO4)- + -llnl_gamma 3.6 + log_k 0.940 #99cap/hef + delta_h -2.810 #kJ/mol + # Enthalpy of formation: -1152.49 #kJ/mol + -analytic 4.4771E-1 0E+0 1.46776E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + -llnl_gamma 3.4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + -llnl_gamma 3.4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000Cl- = NaCl + -llnl_gamma 3.4 + log_k -0.500 #04smi/mar + delta_h 2.000 #kJ/mol #04SMI/MAR + # Enthalpy of formation: -405.42 #kJ/mol + -analytic -1.49616E-1 0E+0 -1.04467E+2 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + -llnl_gamma 3.4 + log_k -0.450 #96BOU + delta_h -12.552 #kJ/mol #96BOU + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + -llnl_gamma 3.4 + log_k -1.520 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol #92JOH/OEL + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + -llnl_gamma 4.7 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + -llnl_gamma 5.7 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + -llnl_gamma 4.1 + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + -llnl_gamma 3.4 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + -llnl_gamma 4.7 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + -llnl_gamma 5.5 + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + -llnl_gamma 5.5 + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + -llnl_gamma 5.5 + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + -llnl_gamma 5.5 + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + -llnl_gamma 5.5 + log_k 1.340 #11RIC/GRI + delta_h -8.761 #kJ/mol + # Enthalpy of formation: -549.783 #kJ/mol + -analytic -1.94859E-1 0E+0 4.57618E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + -llnl_gamma 3.4 + log_k 4.200 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol + # Enthalpy of formation: -726.696 #kJ/mol + -analytic 4.82123E+0 0E+0 -1.8522E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + -llnl_gamma 4.7 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + -llnl_gamma 5.5 + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + -llnl_gamma 5.5 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + -llnl_gamma 4.7 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + -llnl_gamma 6.7 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + -llnl_gamma 5.5 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + -llnl_gamma 5.5 + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + -llnl_gamma 4.1 + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + -llnl_gamma 5.5 + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + -llnl_gamma 5.5 + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + -llnl_gamma 5.5 + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + -llnl_gamma 3.4 + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + -llnl_gamma 3.4 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + -llnl_gamma 5.5 + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + -llnl_gamma 5.5 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + -llnl_gamma 5.7 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + -llnl_gamma 5.7 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + -llnl_gamma 5.7 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + -llnl_gamma 5.7 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + -llnl_gamma 4.1 + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + -llnl_gamma 3.4 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + -llnl_gamma 5.5 + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + -llnl_gamma 5.5 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + -llnl_gamma 4.1 + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + -llnl_gamma 3.4 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + -llnl_gamma 4.7 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000HIsa- + 3.000H2O = Ni(OH)3(HIsa)-2 + -llnl_gamma 5.5 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + -llnl_gamma 3.6 + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + -llnl_gamma 5.5 + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + -llnl_gamma 5.5 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + -llnl_gamma 5.5 + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + -llnl_gamma 3.4 + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + -llnl_gamma 3.4 + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + -llnl_gamma 4.1 + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + -llnl_gamma 3.4 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + -llnl_gamma 3.6 + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ + -llnl_gamma 4.1 + log_k 57.795 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7795E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 + -llnl_gamma 3.4 + log_k 114.280 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1428E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + -llnl_gamma 3.4 + log_k 2.670 #05OLI/NOL + delta_h -0.680 #kJ/mol + # Enthalpy of formation: -659.192 #kJ/mol + -analytic 2.55087E+0 0E+0 3.55188E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + -llnl_gamma 8.2 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + -llnl_gamma 11.6 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + -llnl_gamma 4.1 + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + -llnl_gamma 4.1 + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + -llnl_gamma 3.4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + -llnl_gamma 3.6 + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + -llnl_gamma 5.5 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + -llnl_gamma 3.6 + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + -llnl_gamma 4.1 + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.368 #kJ/mol + # Enthalpy of formation: -1046.047 #kJ/mol + -analytic 3.50645E+1 0E+0 -8.16766E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + -llnl_gamma 3.6 + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + -llnl_gamma 6.7 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + -llnl_gamma 9.6 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + -llnl_gamma 18.1 + log_k 35.610 #01LEM/FUG + delta_h -2.193 #kJ/mol + # Enthalpy of formation: -3934.366 #kJ/mol + -analytic 3.52258E+1 0E+0 1.14548E+2 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + -llnl_gamma 5.5 + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + -llnl_gamma 5.5 + log_k 19.900 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + -llnl_gamma 3.6 + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + -llnl_gamma 8.2 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + -llnl_gamma 5.5 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + -llnl_gamma 5.5 + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + -llnl_gamma 5.5 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + -llnl_gamma 5.7 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + -llnl_gamma 8.2 + log_k 0.550 #03GUI/FAN + delta_h 37.594 #kJ/mol + # Enthalpy of formation: -804.258 #kJ/mol + -analytic 7.13618E+0 0E+0 -1.96367E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + -llnl_gamma 4.7 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + -llnl_gamma 4.1 + log_k -17.000 #80ALL/KIP + delta_h 155.528 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02473E+1 0E+0 -8.12378E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + -llnl_gamma 5.7 + log_k 0.350 #03GUI/FAN + delta_h 53.932 #kJ/mol + # Enthalpy of formation: -1073.749 #kJ/mol + -analytic 9.79847E+0 0E+0 -2.81706E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + -llnl_gamma 3.4 + log_k -27.000 #80ALL/KIP + delta_h 235.822 #kJ/mol + # Enthalpy of formation: -1148.851 #kJ/mol + -analytic 1.43142E+1 0E+0 -1.23178E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 3.270 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 5.380 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + -llnl_gamma 4.1 + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.333 #kJ/mol + # Enthalpy of formation: -1339.178 #kJ/mol + -analytic 1.02226E+1 0E+0 -3.88268E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + -llnl_gamma 3.4 + log_k -8.300 #03GUI/FAN + delta_h 100.844 #kJ/mol + # Enthalpy of formation: -1598.497 #kJ/mol + -analytic 9.36708E+0 0E+0 -5.26744E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + -llnl_gamma 4.7 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -3.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -4.060 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -2.200 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + -llnl_gamma 5.5 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + -llnl_gamma 5.5 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + -llnl_gamma 5.5 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + -llnl_gamma 4.1 + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.634 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + -llnl_gamma 5.7 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + -llnl_gamma 3.4 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + -llnl_gamma 3.6 + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + -llnl_gamma 8.2 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + -llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + delta_h 23.576 #kJ/mol + # Enthalpy of formation: -699.526 #kJ/mol + -analytic 5.63033E+0 0E+0 -1.23146E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + -llnl_gamma 8.2 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + -llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 15.330 #kJ/mol + # Enthalpy of formation: -1211.391 #kJ/mol + -analytic 1.83857E+1 0E+0 -8.0074E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + -llnl_gamma 4.1 + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + -llnl_gamma 3.4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + -llnl_gamma 4.1 + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + -llnl_gamma 8.2 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + -llnl_gamma 5.5 + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + -llnl_gamma 5.5 + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + -llnl_gamma 5.5 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + -llnl_gamma 3.4 + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + -llnl_gamma 4.7 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + -llnl_gamma 3.6 + log_k 4.960 #01LEM/FUG + delta_h 59.912 #kJ/mol + # Enthalpy of formation: -1593.499 #kJ/mol + -analytic 1.54561E+1 0E+0 -3.12942E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 16.520 #01LEM/FUG + delta_h 13.750 #kJ/mol + # Enthalpy of formation: -2197.444 #kJ/mol + -analytic 1.89289E+1 0E+0 -7.18211E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + -llnl_gamma 6.7 + log_k 6.530 #01LEM/FUG + delta_h 39.024 #kJ/mol + # Enthalpy of formation: -2289.617 #kJ/mol + -analytic 1.33667E+1 0E+0 -2.03836E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + -llnl_gamma 9.6 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + -llnl_gamma 5.5 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + -llnl_gamma 5.5 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + -llnl_gamma 5.5 + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + -llnl_gamma 5.5 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + -llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + -llnl_gamma 3.4 + log_k -1.010 #01LEM/FUG + delta_h 92.195 #kJ/mol + # Enthalpy of formation: -2071.137 #kJ/mol + -analytic 1.51418E+1 0E+0 -4.81567E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + -llnl_gamma 4.7 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + -llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + -llnl_gamma 5.5 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + -llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + -llnl_gamma 5.5 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + -llnl_gamma 4.1 + log_k -5.100 #01LEM/FUG + delta_h 42.956 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + -llnl_gamma 3.4 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + -llnl_gamma 3.6 + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + -llnl_gamma 5.5 + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + -llnl_gamma 5.5 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + -llnl_gamma 3.4 + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + -llnl_gamma 3.6 + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + -llnl_gamma 3.4 + log_k -0.930 #94NEC/KIM + delta_h 25.971 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.61992E+0 0E+0 -1.35656E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + -llnl_gamma 4.1 + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + -llnl_gamma 3.4 + log_k 1.200 #01LEM/FUG + delta_h 40.766 #kJ/mol + # Enthalpy of formation: -1272.764 #kJ/mol + -analytic 8.34189E+0 0E+0 -2.12935E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + -llnl_gamma 4.1 + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.682 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + -llnl_gamma 3.4 + log_k 7.600 #01LEM/FUG + delta_h 4.320 #kJ/mol + # Enthalpy of formation: -1527.113 #kJ/mol + -analytic 8.35683E+0 0E+0 -2.25649E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + -llnl_gamma 4.1 + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + -llnl_gamma 3.6 + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + -llnl_gamma 3.4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + -llnl_gamma 3.6 + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + -llnl_gamma 6.7 + log_k -19.560 #89COX/WAG + delta_h 18.200 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.63715E+1 0E+0 -9.50651E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + -llnl_gamma 8.2 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + -llnl_gamma 5.7 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + -llnl_gamma 4.1 + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + -llnl_gamma 5.7 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + -llnl_gamma 4.1 + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + -llnl_gamma 3.6 + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + -llnl_gamma 6.7 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + -llnl_gamma 3.4 + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + -llnl_gamma 3.6 + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + -llnl_gamma 4.1 + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + -llnl_gamma 3.6 + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + -llnl_gamma 3.4 + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.326 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + -llnl_gamma 4.7 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 #06BLA/PIA + delta_h -73.329 #kJ/mol + # Enthalpy of formation: -121.309 #kJ/mol + -analytic 3.41333E+0 0E+0 3.83023E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + -llnl_gamma 4.1 + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + -llnl_gamma 3.4 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: -423.792 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + -llnl_gamma 4.1 + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + -llnl_gamma 3.4 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.915 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + -llnl_gamma 3.6 + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + -llnl_gamma 4.7 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.925 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + -llnl_gamma 3.4 + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + -llnl_gamma 3.4 + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + -llnl_gamma 8.2 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + -llnl_gamma 11.6 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.601 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + -llnl_gamma 11.6 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.961 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + -llnl_gamma 4.1 + log_k 1.700 #82HÖG + delta_h 4.220 #kJ/mol + # Enthalpy of formation: -116.27 #kJ/mol + -analytic 2.43931E+0 0E+0 -2.20426E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + -llnl_gamma 3.4 + log_k 1.900 #82HÖG + delta_h 10.979 #kJ/mol + # Enthalpy of formation: -230.92 #kJ/mol + -analytic 3.82344E+0 0E+0 -5.73472E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + -llnl_gamma 3.6 + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.656 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.841 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 #97SVE/SHO + delta_h 7.948 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.39243E+0 0E+0 -4.15152E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 #97SVE/SHO + delta_h 7.812 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.0586E+0 0E+0 -4.08049E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 #97SVE/SHO + delta_h 1.324 #kJ/mol + # Enthalpy of formation: -666.074 #kJ/mol + -analytic 1.63195E+0 0E+0 -6.91572E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + -llnl_gamma 4.1 + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + -llnl_gamma 3.4 + log_k 3.010 #99LOT/OCH + delta_h -8.879 #kJ/mol + # Enthalpy of formation: -678.659 #kJ/mol + -analytic 1.45447E+0 0E+0 4.63782E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + -llnl_gamma 3.4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + -llnl_gamma 4.1 + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + -llnl_gamma 3.4 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.533 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + -llnl_gamma 3.6 + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.256 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + -llnl_gamma 4.7 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.76 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + -llnl_gamma 4.7 + log_k 8.330 #82WAG/EVA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + -llnl_gamma 3.4 + log_k 6.830 #87BRO/WAN + delta_h -8.843 #kJ/mol + # Enthalpy of formation: -494.184 #kJ/mol + -analytic 5.28078E+0 0E+0 4.61901E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + -llnl_gamma 4.7 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + -llnl_gamma 5.7 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + -llnl_gamma 5.7 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + -llnl_gamma 5.7 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + -llnl_gamma 5.7 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + -llnl_gamma 4.1 + log_k -1.860 #70NAB/KAL + delta_h 11.908 #kJ/mol + # Enthalpy of formation: -84.032 #kJ/mol + -analytic 2.26189E-1 0E+0 -6.21997E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + -llnl_gamma 3.4 + log_k -3.790 #70NAB/KAL + delta_h 15.288 #kJ/mol + # Enthalpy of formation: -366.482 #kJ/mol + -analytic -1.11166E+0 0E+0 -7.98547E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + -llnl_gamma 3.6 + log_k -15.930 #70NAB/KAL + delta_h 54.858 #kJ/mol + # Enthalpy of formation: -612.742 #kJ/mol + -analytic -6.31931E+0 0E+0 -2.86543E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + -llnl_gamma 4.7 + log_k -29.360 #70NAB/KAL + delta_h 118.558 #kJ/mol + # Enthalpy of formation: -834.872 #kJ/mol + -analytic -8.58956E+0 0E+0 -6.19271E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + -llnl_gamma 3.4 + log_k 2.910 #87BRO/WAN + delta_h 4.588 #kJ/mol + # Enthalpy of formation: -714.862 #kJ/mol + -analytic 3.71378E+0 0E+0 -2.39648E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + -llnl_gamma 4.1 + log_k 5.770 #72ELD + delta_h -30.145 #kJ/mol + # Enthalpy of formation: 38.334 #kJ/mol + -analytic 4.8883E-1 0E+0 1.57458E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + -llnl_gamma 3.4 + log_k 10.060 #72ELD + delta_h -57.714 #kJ/mol + # Enthalpy of formation: -110.644 #kJ/mol + -analytic -5.10439E-2 0E+0 3.01461E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + -llnl_gamma 3.6 + log_k 13.750 #72ELD + delta_h -92.390 #kJ/mol + # Enthalpy of formation: -266.73 #kJ/mol + -analytic -2.43601E+0 0E+0 4.82586E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + -llnl_gamma 4.7 + log_k 15.110 #72ELD + delta_h -126.688 #kJ/mol + # Enthalpy of formation: -422.437 #kJ/mol + -analytic -7.08475E+0 0E+0 6.61737E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + -llnl_gamma 4.1 + log_k 5.100 #99LOT/OCH + delta_h -24.525 #kJ/mol + # Enthalpy of formation: -1.715 #kJ/mol + -analytic 8.03411E-1 0E+0 1.28103E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + -llnl_gamma 3.4 + log_k 8.300 #99LOT/OCH + delta_h -47.352 #kJ/mol + # Enthalpy of formation: -191.622 #kJ/mol + -analytic 4.29787E-3 0E+0 2.47336E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + -llnl_gamma 4.7 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + -llnl_gamma 3.6 + log_k 10.900 #99LOT/OCH + delta_h -77.577 #kJ/mol + # Enthalpy of formation: -388.927 #kJ/mol + -analytic -2.69089E+0 0E+0 4.05212E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + -llnl_gamma 4.7 + log_k 11.700 #99LOT/OCH + delta_h -112.475 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic -8.00475E+0 0E+0 5.87497E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + -llnl_gamma 4.1 + log_k 10.400 #89BAE/McK + delta_h -58.206 #kJ/mol + # Enthalpy of formation: 74.903 #kJ/mol + -analytic 2.02761E-1 0E+0 3.04031E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + -llnl_gamma 3.4 + log_k 14.500 #97BOU + delta_h -83.425 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.15411E-1 0E+0 4.35758E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + -llnl_gamma 3.6 + log_k 18.600 #97BOU + delta_h -121.755 #kJ/mol + # Enthalpy of formation: -102.205 #kJ/mol + -analytic -2.73053E+0 0E+0 6.3597E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + -llnl_gamma 4.7 + log_k 24.640 + delta_h -190.061 #kJ/mol + # Enthalpy of formation: -227.291 #kJ/mol + -analytic -8.65721E+0 0E+0 9.92756E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + -llnl_gamma 5.5 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + -llnl_gamma 5.5 + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + -llnl_gamma 5.5 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + -llnl_gamma 5.5 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + -llnl_gamma 4.1 + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.752 #kJ/mol + # Enthalpy of formation: -1114.268 #kJ/mol + -analytic 3.4401E+1 0E+0 -7.97878E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + -llnl_gamma 4.7 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + -llnl_gamma 3.6 + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + -llnl_gamma 6.7 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + -llnl_gamma 9.6 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + -llnl_gamma 18.1 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + -llnl_gamma 5.5 + log_k 31.800 #Recommended in 05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + -llnl_gamma 5.5 + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + -llnl_gamma 5.5 + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + -llnl_gamma 4.1 + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + -llnl_gamma 3.6 + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + -llnl_gamma 5.7 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + -llnl_gamma 8.2 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + -llnl_gamma 5.5 + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + -llnl_gamma 5.5 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + -llnl_gamma 5.7 + log_k -6.900 #01LEM/FUG + delta_h 78.273 #kJ/mol + # Enthalpy of formation: -799.347 #kJ/mol + -analytic 6.81282E+0 0E+0 -4.08848E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + -llnl_gamma 8.2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + -llnl_gamma 4.1 + log_k -15.900 #80ALL/KIP + delta_h 150.341 #kJ/mol + # Enthalpy of formation: -1013.109 #kJ/mol + -analytic 1.04386E+1 0E+0 -7.85285E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + -llnl_gamma 5.7 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.567 #kJ/mol + # Enthalpy of formation: -1061.987 #kJ/mol + -analytic 9.28375E+0 0E+0 -2.58906E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + -llnl_gamma 3.4 + log_k -25.300 #80ALL/KIP + delta_h 227.538 #kJ/mol + # Enthalpy of formation: -1221.741 #kJ/mol + -analytic 1.45629E+1 0E+0 -1.18851E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 4.750 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 6.860 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + -llnl_gamma 4.1 + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.542 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.70803E+0 0E+0 -3.58019E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + -llnl_gamma 3.4 + log_k -8.500 #03GUI/FAN + delta_h 99.048 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85244E+0 0E+0 -5.17363E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -2.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -3.600 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k 0.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + -llnl_gamma 5.5 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + -llnl_gamma 5.5 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + -llnl_gamma 5.5 + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + -llnl_gamma 5.5 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + -llnl_gamma 5.5 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + -llnl_gamma 6.7 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + -llnl_gamma 4.1 + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + -llnl_gamma 5.7 + log_k 6.890 #01LEM/FUG + delta_h 13.754 #kJ/mol + # Enthalpy of formation: -1435.481 #kJ/mol + -analytic 9.29959E+0 0E+0 -7.1842E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + -llnl_gamma 3.4 + log_k 11.140 #01LEM/FUG + delta_h 43.907 #kJ/mol + # Enthalpy of formation: -2314.667 #kJ/mol + -analytic 1.88322E+1 0E+0 -2.29342E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + -llnl_gamma 3.6 + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + -llnl_gamma 8.2 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + -llnl_gamma 8.2 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + -llnl_gamma 8.2 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + -llnl_gamma 5.7 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + -llnl_gamma 4.1 + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + -llnl_gamma 11.6 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + -llnl_gamma 5.7 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + -llnl_gamma 8.2 + log_k 1.620 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + -llnl_gamma 5.5 + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + -llnl_gamma 5.5 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + -llnl_gamma 5.5 + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + -llnl_gamma 3.4 + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + -llnl_gamma 18.1 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + -llnl_gamma 3.6 + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + -llnl_gamma 5.5 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + -llnl_gamma 4.1 + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + -llnl_gamma 3.4 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + -llnl_gamma 4.1 + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + -llnl_gamma 5.5 + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + -llnl_gamma 5.5 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + -llnl_gamma 5.5 + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + -llnl_gamma 3.4 + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + -llnl_gamma 3.6 + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + -llnl_gamma 3.6 + log_k 5.120 #01LEM/FUG + delta_h 44.871 #kJ/mol + # Enthalpy of formation: -1540.486 #kJ/mol + -analytic 1.29811E+1 0E+0 -2.34377E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + -llnl_gamma 4.1 + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + -llnl_gamma 3.4 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + -llnl_gamma 3.4 + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + -llnl_gamma 4.1 + log_k 4.560 #01LEM/FUG + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.91985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + -llnl_gamma 3.4 + log_k 7.250 #01LEM/FUG + delta_h 1.206 #kJ/mol + # Enthalpy of formation: -1491.529 #kJ/mol + -analytic 7.46128E+0 0E+0 -6.29937E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + -llnl_gamma 3.6 + log_k 9.590 #85SAW/CHA + delta_h 2.399 #kJ/mol + # Enthalpy of formation: -1825.686 #kJ/mol + -analytic 1.00103E+1 0E+0 -1.25308E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + -llnl_gamma 4.1 + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + -llnl_gamma 3.4 + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + -llnl_gamma 5.5 + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + -llnl_gamma 3.4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + -llnl_gamma 3.4 + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + -llnl_gamma 4.1 + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + -llnl_gamma 4.1 + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + -llnl_gamma 3.4 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + -llnl_gamma 3.4 + log_k 2.760 + delta_h 5.472 #kJ/mol + # Enthalpy of formation: -1431.892 #kJ/mol + -analytic 3.71865E+0 0E+0 -2.85822E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + -llnl_gamma 4.1 + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + -llnl_gamma 3.4 + log_k -0.100 + delta_h 0.495 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.32798E-2 0E+0 -2.58556E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + -llnl_gamma 4.1 + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + -llnl_gamma 3.4 + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + -llnl_gamma 4.7 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +2.000HS- - 1.000H2O + 0.500O2 = S2-2 + -llnl_gamma 4.7 + log_k 32.455 + delta_h -212.123 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic -4.7073E+0 0E+0 1.10799E+4 0E+0 0E+0 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + -llnl_gamma 4.7 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 + -llnl_gamma 4.7 + log_k -22.385 + delta_h 194.217 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.16403E+1 0E+0 -1.01446E+4 0E+0 0E+0 + +1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 + -llnl_gamma 4.7 + log_k 79.480 + delta_h -484.686 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic -5.43322E+0 0E+0 2.53169E+4 0E+0 0E+0 + +4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 + -llnl_gamma 4.7 + log_k -6.175 + delta_h 148.117 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.97739E+1 0E+0 -7.73668E+3 0E+0 0E+0 + +2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 + -llnl_gamma 4.7 + log_k 125.405 + delta_h -751.079 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic -6.1782E+0 0E+0 3.92315E+4 0E+0 0E+0 + +6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 + -llnl_gamma 4.7 + log_k -38.185 + delta_h 424.311 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 3.6151E+1 0E+0 -2.21633E+4 0E+0 0E+0 + +3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 + -llnl_gamma 4.7 + log_k 171.110 + delta_h -1016.212 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic -6.92244E+0 0E+0 5.30804E+4 0E+0 0E+0 + +8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 + -llnl_gamma 4.7 + log_k -99.585 + delta_h 805.941 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 4.16096E+1 0E+0 -4.20972E+4 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + -llnl_gamma 5.7 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + -llnl_gamma 4.1 + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + -llnl_gamma 4.1 + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + -llnl_gamma 3.6 + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + -llnl_gamma 3.6 + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + -llnl_gamma 8.2 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + -llnl_gamma 9.6 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + -llnl_gamma 13.4 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + -llnl_gamma 18.1 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + -llnl_gamma 23.7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + -llnl_gamma 3.4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + -llnl_gamma 3.6 + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + -llnl_gamma 4.7 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + -llnl_gamma 5.7 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + -llnl_gamma 4.1 + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + -llnl_gamma 5.7 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + -llnl_gamma 4.1 + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + -llnl_gamma 3.4 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + -llnl_gamma 4.7 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 + -llnl_gamma 4.7 + log_k 38.495 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8495E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 + -llnl_gamma 4.7 + log_k 91.230 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.123E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 + -llnl_gamma 4.7 + log_k 142.365 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.42365E+2 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- + -llnl_gamma 3.6 + log_k 56.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6025E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + -llnl_gamma 3.6 + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + -llnl_gamma 4.7 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + -llnl_gamma 6.7 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + -llnl_gamma 6.7 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + -llnl_gamma 4.7 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + -llnl_gamma 9.6 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + -llnl_gamma 9.6 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + -llnl_gamma 18.1 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + -llnl_gamma 4.1 + log_k 7.800 #95SPA/BRU + delta_h 163.378 #kJ/mol + # Enthalpy of formation: -1203.051 #kJ/mol + -analytic 3.64226E+1 0E+0 -8.53381E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + -llnl_gamma 3.6 + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + -llnl_gamma 6.7 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + -llnl_gamma 5.7 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + -llnl_gamma 5.7 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + -llnl_gamma 4.1 + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + -llnl_gamma 3.6 + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + -llnl_gamma 5.7 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + -llnl_gamma 5.7 + log_k -7.900 #95SPA/BRU + delta_h 81.312 #kJ/mol + # Enthalpy of formation: -895.716 #kJ/mol + -analytic 6.34523E+0 0E+0 -4.24722E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + -llnl_gamma 4.1 + log_k -15.700 #07NEC/ALT2 + delta_h 145.706 #kJ/mol + # Enthalpy of formation: -1117.151 #kJ/mol + -analytic 9.82656E+0 0E+0 -7.61074E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + -llnl_gamma 3.4 + log_k -26.200 #07NEC/ALT2 + delta_h 228.404 #kJ/mol + # Enthalpy of formation: -1320.283 #kJ/mol + -analytic 1.38146E+1 0E+0 -1.19304E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + -llnl_gamma 3.6 + log_k -40.700 #07NEC/ALT2 + delta_h 298.603 #kJ/mol + # Enthalpy of formation: -1535.914 #kJ/mol + -analytic 1.16129E+1 0E+0 -1.55971E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + -llnl_gamma 3.4 + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + -llnl_gamma 6.7 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + -llnl_gamma 4.1 + log_k 3.500 #95SPA/BRU + delta_h 16.584 #kJ/mol + # Enthalpy of formation: -1583.954 #kJ/mol + -analytic 6.40539E+0 0E+0 -8.66241E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + -llnl_gamma 3.6 + log_k 5.200 #95SPA/BRU + delta_h 24.918 #kJ/mol + # Enthalpy of formation: -2484.959 #kJ/mol + -analytic 9.56544E+0 0E+0 -1.30156E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + -llnl_gamma 5.7 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.584 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + -llnl_gamma 5.7 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.001 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + -llnl_gamma 5.7 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.368 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + -llnl_gamma 4.1 + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol #04LOU/MIL + # Enthalpy of formation: -1343.048 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + -llnl_gamma 5.7 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + -llnl_gamma 5.5 + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + -llnl_gamma 5.5 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + -llnl_gamma 5.5 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + -llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + -llnl_gamma 5.5 + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + -llnl_gamma 5.5 + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + -llnl_gamma 4.1 + log_k -3.530 #12GAM/GAJ + delta_h 18.611 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69498E-1 0E+0 -9.72119E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + -llnl_gamma 3.4 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + -llnl_gamma 3.6 + log_k -16.430 + delta_h 89.189 #kJ/mol + # Enthalpy of formation: -777.917 #kJ/mol + -analytic -8.04781E-1 0E+0 -4.65866E+3 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + -llnl_gamma 3.4 + log_k 7.540 + delta_h -49.205 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08033E+0 0E+0 2.57015E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + -llnl_gamma 3.6 + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + -llnl_gamma 4.7 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + -llnl_gamma 3.4 + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + -llnl_gamma 5.5 + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + -llnl_gamma 5.5 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + -llnl_gamma 5.5 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + -llnl_gamma 3.4 + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + -llnl_gamma 5.7 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + -llnl_gamma 4.1 + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + -llnl_gamma 3.4 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + -llnl_gamma 3.6 + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + -llnl_gamma 4.1 + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + -llnl_gamma 3.4 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + -llnl_gamma 3.6 + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + -llnl_gamma 4.7 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + -llnl_gamma 4.1 + log_k 5.250 #12GAM/GAJ + delta_h -9.580 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57166E+0 0E+0 5.00398E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + -llnl_gamma 3.4 + log_k 8.890 #12GAM/GAJ + delta_h -9.969 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14351E+0 0E+0 5.20716E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + -llnl_gamma 3.6 + log_k 11.500 #12GAM/GAJ + delta_h -4.479 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07153E+1 0E+0 2.33954E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + -llnl_gamma 3.4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + -llnl_gamma 4.1 + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + -llnl_gamma 3.4 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + -llnl_gamma 3.6 + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + -llnl_gamma 3.4 + log_k 2.810 #84BUS/PLU + delta_h 21.796 #kJ/mol + # Enthalpy of formation: -1204.335 #kJ/mol + -analytic 6.62849E+0 0E+0 -1.13848E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + -llnl_gamma 5.5 + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + -llnl_gamma 5.5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + -llnl_gamma 5.5 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + -llnl_gamma 4.1 + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + -llnl_gamma 3.4 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + -llnl_gamma 5.5 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + -llnl_gamma 5.5 + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + -llnl_gamma 4.1 + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 11.510 #84BUS/PLUS + delta_h 10.597 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33665E+1 0E+0 -5.53519E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + -llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + -llnl_gamma 5.5 + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + -llnl_gamma 5.5 + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + -llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + -llnl_gamma 3.4 + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + -llnl_gamma 4.1 + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + -llnl_gamma 3.4 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + -llnl_gamma 5.7 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + -llnl_gamma 4.1 + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + -llnl_gamma 3.4 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + -llnl_gamma 5.5 + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + -llnl_gamma 4.1 + log_k -13.290 #76BAE/MES + delta_h 82.608 #kJ/mol + # Enthalpy of formation: -754.122 #kJ/mol + -analytic 1.18228E+0 0E+0 -4.31491E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + -llnl_gamma 5.5 + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + -llnl_gamma 5.5 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + -llnl_gamma 3.6 + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + -llnl_gamma 4.7 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + -llnl_gamma 3.4 + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + -llnl_gamma 3.4 + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + -llnl_gamma 5.5 + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + -llnl_gamma 4.1 + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + -llnl_gamma 4.1 + log_k 0.230 #96BOU1 + delta_h 4.926 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.093E+0 0E+0 -2.57303E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + -llnl_gamma 4.1 + log_k 0.300 #96BOU + delta_h 16.740 #kJ/mol #96BOU + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + -llnl_gamma 3.4 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + -llnl_gamma 4.1 + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + -llnl_gamma 3.4 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + -llnl_gamma 3.4 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + -llnl_gamma 3.6 + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + -llnl_gamma 5.5 + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + -llnl_gamma 5.5 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + -llnl_gamma 5.5 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + -llnl_gamma 5.5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + -llnl_gamma 4.1 + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.408 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + -llnl_gamma 5.5 + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + -llnl_gamma 5.5 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + -llnl_gamma 5.7 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + -llnl_gamma 5.5 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + -llnl_gamma 5.5 + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + -llnl_gamma 5.5 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + -llnl_gamma 5.5 + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + -llnl_gamma 18.1 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + -llnl_gamma 5.5 + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + -llnl_gamma 5.5 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + -llnl_gamma 5.5 + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + -llnl_gamma 8.2 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + -llnl_gamma 5.7 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + -llnl_gamma 8.2 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + -llnl_gamma 11.6 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + -llnl_gamma 5.5 + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + -llnl_gamma 5.5 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + -llnl_gamma 5.5 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + -llnl_gamma 5.5 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + -llnl_gamma 5.5 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + -llnl_gamma 5.5 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + -llnl_gamma 5.5 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + -llnl_gamma 8.2 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + -llnl_gamma 5.5 + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + -llnl_gamma 13.4 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + -llnl_gamma 5.5 + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + -llnl_gamma 5.5 + log_k 11.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + -llnl_gamma 8.2 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + -llnl_gamma 3.4 + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + -llnl_gamma 4.7 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + -llnl_gamma 5.5 + log_k 7.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + -llnl_gamma 5.7 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + -llnl_gamma 3.6 + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + -llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + -llnl_gamma 5.5 + log_k -5.650 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + -llnl_gamma 4.1 + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.566 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + -llnl_gamma 3.4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.331 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + -llnl_gamma 4.7 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HGlu- + 4.000H2O = Th(OH)4(HGlu)2-2 + -llnl_gamma 5.5 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + -llnl_gamma 5.5 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + -llnl_gamma 5.5 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + -llnl_gamma 5.5 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + -llnl_gamma 5.7 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + -llnl_gamma 3.4 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + -llnl_gamma 4.7 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + -llnl_gamma 5.5 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + -llnl_gamma 5.5 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + -llnl_gamma 5.5 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + -llnl_gamma 21.1 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + -llnl_gamma 15.9 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + -llnl_gamma 5.5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + -llnl_gamma 11.6 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + -llnl_gamma 34.2 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + -llnl_gamma 51.0 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + -llnl_gamma 42.1 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + -llnl_gamma 8.2 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + -llnl_gamma 8.2 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + -llnl_gamma 5.7 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + -llnl_gamma 4.1 + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + -llnl_gamma 3.4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + -llnl_gamma 5.5 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + -llnl_gamma 5.5 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + -llnl_gamma 9.6 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + -llnl_gamma 18.1 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + -llnl_gamma 5.5 + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + -llnl_gamma 8.2 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + -llnl_gamma 5.5 + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + -llnl_gamma 5.5 + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + -llnl_gamma 8.2 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.119 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + -llnl_gamma 5.5 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + -llnl_gamma 5.7 + log_k -1.100 #01NEC/KIM + delta_h 59.963 #kJ/mol + # Enthalpy of formation: -1102.896 #kJ/mol + -analytic 9.40505E+0 0E+0 -3.13208E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + -llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + -llnl_gamma 5.5 + log_k 0.290 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + -llnl_gamma 5.5 + log_k 2.400 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + -llnl_gamma 4.1 + log_k -4.700 #01NEC/KIM + delta_h 82.942 #kJ/mol + # Enthalpy of formation: -1365.747 #kJ/mol + -analytic 9.83079E+0 0E+0 -4.33236E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + -llnl_gamma 3.4 + log_k -10.000 #03GUI/FAN + delta_h 109.870 #kJ/mol + # Enthalpy of formation: -1624.649 #kJ/mol + -analytic 9.24837E+0 0E+0 -5.7389E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + -llnl_gamma 5.5 + log_k -5.940 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + -llnl_gamma 5.5 + log_k -6.700 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + -llnl_gamma 5.5 + log_k -5.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + -llnl_gamma 5.5 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + -llnl_gamma 5.5 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + -llnl_gamma 5.7 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + -llnl_gamma 3.4 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + -llnl_gamma 8.2 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + -llnl_gamma 8.2 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + -llnl_gamma 8.2 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + -llnl_gamma 5.7 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + -llnl_gamma 4.1 + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + -llnl_gamma 3.4 + log_k 26.340 #03GUI/FAN + delta_h -8.430 #kJ/mol + # Enthalpy of formation: -1941.028 #kJ/mol + -analytic 2.48631E+1 0E+0 4.40329E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + -llnl_gamma 3.6 + log_k 27.730 #03GUI/FAN + delta_h -11.636 #kJ/mol + # Enthalpy of formation: -2279.584 #kJ/mol + -analytic 2.56915E+1 0E+0 6.0779E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + -llnl_gamma 4.7 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + -llnl_gamma 8.2 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + -llnl_gamma 5.5 + log_k 3.020 #11RIC/GRI + delta_h -15.894 #kJ/mol + # Enthalpy of formation: -1520.904 #kJ/mol + -analytic 2.35495E-1 0E+0 8.302E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + -llnl_gamma 5.5 + log_k 5.200 #11RIC/GRI + delta_h -34.940 #kJ/mol + # Enthalpy of formation: -2025.96 #kJ/mol + -analytic -9.21216E-1 0E+0 1.82504E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + -llnl_gamma 5.5 + log_k 7.030 #11RIC/GRI + delta_h -65.460 #kJ/mol + # Enthalpy of formation: -2542.491 #kJ/mol + -analytic -4.43808E+0 0E+0 3.41921E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + -llnl_gamma 3.4 + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + -llnl_gamma 4.7 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + -llnl_gamma 9.6 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + -llnl_gamma 13.4 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + -llnl_gamma 5.5 + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + -llnl_gamma 5.5 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ + 1.000AsO4-3 = UO2(H2AsO4)+ + -llnl_gamma 4.1 + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + -llnl_gamma 3.4 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.1 + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + -llnl_gamma 4.1 + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + -llnl_gamma 3.4 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -3676.07 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + -llnl_gamma 5.7 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000AsO4-3 = UO2(HAsO4) + -llnl_gamma 3.4 + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + -llnl_gamma 5.5 + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + -llnl_gamma 5.5 + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + -llnl_gamma 5.5 + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + -llnl_gamma 5.5 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + -llnl_gamma 5.5 + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + -llnl_gamma 5.5 + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + -llnl_gamma 3.4 + log_k 0.030 #92GRE/FUG + delta_h 2.783 #kJ/mol + # Enthalpy of formation: -2318.816 #kJ/mol + -analytic 5.1756E-1 0E+0 -1.45366E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 + -llnl_gamma 3.4 + log_k 38.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.843E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + -llnl_gamma 4.1 + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + -llnl_gamma 5.5 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + -llnl_gamma 5.5 + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + -llnl_gamma 4.1 + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + -llnl_gamma 3.4 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + -llnl_gamma 3.6 + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + -llnl_gamma 5.5 + log_k -28.100 #06GAO/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + -llnl_gamma 4.7 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.181 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + -llnl_gamma 5.5 + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + -llnl_gamma 5.5 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + -llnl_gamma 5.5 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + -llnl_gamma 3.6 + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + -llnl_gamma 5.5 + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + -llnl_gamma 3.4 + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + -llnl_gamma 3.4 + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + -llnl_gamma 3.4 + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + -llnl_gamma 9.6 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + -llnl_gamma 3.4 + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + -llnl_gamma 4.7 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + -llnl_gamma 5.5 + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + -llnl_gamma 4.1 + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ + -llnl_gamma 4.1 + log_k -16.555 #92GRE/FUG + delta_h 73.011 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic -3.76404E+0 0E+0 -3.81362E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + -llnl_gamma 4.1 + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + -llnl_gamma 3.4 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ + -llnl_gamma 4.1 + log_k -16.755 #92GRE/FUG + delta_h 77.381 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic -3.19845E+0 0E+0 -4.04189E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + -llnl_gamma 4.1 + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + -llnl_gamma 3.4 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + -llnl_gamma 3.6 + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + -llnl_gamma 4.7 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ + -llnl_gamma 4.1 + log_k 19.425 #92GRE/FUG + delta_h -134.919 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic -4.21176E+0 0E+0 7.0473E+3 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + -llnl_gamma 4.1 + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + -llnl_gamma 5.5 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ + -llnl_gamma 4.1 + log_k 57.235 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.7235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 + -llnl_gamma 3.4 + log_k 113.720 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1372E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + -llnl_gamma 3.4 + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + -llnl_gamma 9.6 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + -llnl_gamma 5.7 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + -llnl_gamma 8.2 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + -llnl_gamma 5.7 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + -llnl_gamma 3.4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + -llnl_gamma 4.7 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + -llnl_gamma 3.4 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + -llnl_gamma 4.7 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + -llnl_gamma 34.2 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + -llnl_gamma 4.1 + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + -llnl_gamma 3.4 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + -llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + -llnl_gamma 5.7 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + -llnl_gamma 8.2 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + -llnl_gamma 5.7 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + -llnl_gamma 4.1 + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + -llnl_gamma 3.4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + -llnl_gamma 3.6 + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + -llnl_gamma 4.7 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + -llnl_gamma 8.2 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + -llnl_gamma 5.7 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + # -Vm 0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + # -Vm 0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.910 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.82508E+0 0E+0 2.90251E+3 0E+0 0E+0 + -Vm 64.6 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + -Vm 129.53 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -70.025 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.0025E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ag(cr) +Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 7.988 + delta_h -34.092 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 2.01493E+0 0E+0 1.78072E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.072 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67931E+0 0E+0 -2.19757E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.324 #kJ/mol + # Enthalpy of formation: -840.744 #kJ/mol + -analytic -1.76767E+0 0E+0 -2.88977E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.163 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82798E+0 0E+0 -9.48718E+2 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + # -Vm 0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + # -Vm 0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + # -Vm 0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.726 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55334E+0 0E+0 -4.42554E+3 0E+0 0E+0 + # -Vm 0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + # -Vm 0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + # -Vm 0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -3.620 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol #03-91 MINTEQL-PSI + -analytic -6.8085E+0 0E+0 9.50651E+2 0E+0 0E+0 + # -Vm 0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Al(cr) +Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 149.923 + delta_h -958.045 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -1.79194E+1 0E+0 5.00421E+4 0E+0 0E+0 + # -Vm 0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 + log_k -37.378 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.73775E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + # -Vm 0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.622 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26122E+1 0E+0 4.99468E+3 0E+0 0E+0 + # -Vm 0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.812 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.1768E+1 0E+0 4.32557E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + # -Vm 0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.198 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + # -Vm 0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am(cr) +Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 169.383 + delta_h -1036.345 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -1.2177E+1 0E+0 5.4132E+4 0E+0 0E+0 + # -Vm 0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + # -Vm 0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + # -Vm 0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.290 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.26144E+0 0E+0 7.32001E+3 0E+0 0E+0 + # -Vm 0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + # -Vm 0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + # -Vm 0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + # -Vm 0 + +AmO2(cr) +AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 + log_k 12.713 + delta_h -116.279 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -7.65859E+0 0E+0 6.07364E+3 0E+0 0E+0 + # -Vm 0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + # -Vm 0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + # -Vm 0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.390 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48752E+1 0E+0 4.00312E+4 0E+0 0E+0 + -Vm 205.2 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.020 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.33069E+1 0E+0 3.58755E+4 0E+0 0E+0 + -Vm 209 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.640 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13503E+1 0E+0 5.36381E+3 0E+0 0E+0 + -Vm 97.09 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + # -Vm 0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + # -Vm 0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.760 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.21018E+1 0E+0 1.6357E+4 0E+0 0E+0 + -Vm 154.3 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + # -Vm 0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + # -Vm 0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 499.890 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69825E+2 0E+0 1.99676E+5 0E+0 0E+0 + -Vm 1754.8 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + # -Vm 0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + # -Vm 0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + # -Vm 0 + +As(cr) +As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 + log_k 54.898 + delta_h -444.228 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.29277E+1 0E+0 2.32036E+4 0E+0 0E+0 + # -Vm 0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + # -Vm 0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + # -Vm 0 + +B(cr) +B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 + log_k 100.423 + delta_h -621.441 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -8.44904E+0 0E+0 3.24601E+4 0E+0 0E+0 + # -Vm 0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.712 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18059E+1 0E+0 3.50592E+2 0E+0 0E+0 + # -Vm 0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + # -Vm 0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.506 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46714E+1 0E+0 2.74258E+3 0E+0 0E+0 + # -Vm 0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + # -Vm 0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + # -Vm 0 + +Ba(cr) +Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 140.695 + delta_h -814.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.0101E+0 0E+0 4.25475E+4 0E+0 0E+0 + # -Vm 0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + # -Vm 0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.420 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06223E+0 0E+0 -1.01438E+3 0E+0 0E+0 + # -Vm 0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.747 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28683E+0 0E+0 -3.00186E+2 0E+0 0E+0 + # -Vm 0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.644 #kJ/mol + # Enthalpy of formation: -1207.143 #kJ/mol + -analytic -6.03198E+0 0E+0 -8.5872E+1 0E+0 0E+0 + # -Vm 0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + # -Vm 0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.779 #kJ/mol + # Enthalpy of formation: -1545.578 #kJ/mol + -analytic -5.41603E+0 0E+0 -7.19726E+2 0E+0 0E+0 + # -Vm 0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + # -Vm 0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + # -Vm 0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + # -Vm 0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + # -Vm 0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.469 #kJ/mol + # Enthalpy of formation: -4696.731 #kJ/mol + -analytic -7.45909E+0 0E+0 1.90491E+3 0E+0 0E+0 + # -Vm 0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + # -Vm 0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + -Vm 132.49 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.580 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17482E+1 0E+0 1.17257E+4 0E+0 0E+0 + -Vm 137.98 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.260 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96721E+1 0E+0 1.01169E+4 0E+0 0E+0 + -Vm 220.67 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.389 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.22501E+1 0E+0 -4.56464E+3 0E+0 0E+0 + # -Vm 0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Fe+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 34.570 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14221E+1 0E+0 1.96755E+4 0E+0 0E+0 + -Vm 103.86 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.810 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37787E+1 0E+0 1.56793E+4 0E+0 0E+0 + -Vm 103.27 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.440Fe+2 + 1.644Al+3 - 8.672H+ + 1.332H4(SiO4) + 3.672H2O + log_k 27.910 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78686E+1 0E+0 1.66304E+4 0E+0 0E+0 + -Vm 101.16 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.020 + delta_h -162.509 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74503E+1 0E+0 8.48842E+3 0E+0 0E+0 + -Vm 103.8 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + # -Vm 0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol #84HAR/MOL + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + # -Vm 0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + # -Vm 0 + +Br2(l) +Br2 = 2.000Br- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -6.605 + delta_h 36.943 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.32874E-1 0E+0 -1.92966E+3 0E+0 0E+0 + # -Vm 0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + -Vm 23.63 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.884 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + # -Vm 0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + # -Vm 0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +C(cr) +C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 + log_k 53.840 + delta_h -377.266 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.22541E+1 0E+0 1.97059E+4 0E+0 0E+0 + # -Vm 0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + -Vm 71.12 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + -Vm 149.52 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.370 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68677E+1 0E+0 2.66062E+4 0E+0 0E+0 + -Vm 154.5 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + -Vm 269.2 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.120 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.59941E+0 0E+0 2.97313E+4 0E+0 0E+0 + -Vm 274.4 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + -Vm 59.29 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + -Vm 84.68 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + # -Vm 0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + # -Vm 0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + # -Vm 0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + # -Vm 0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + # -Vm 0 + +Ca(cr) +Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 139.845 + delta_h -822.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.29668E+0 0E+0 4.29758E+4 0E+0 0E+0 + # -Vm 0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -474.850 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol #95ROB/HEM + -analytic -2.643E+1 0E+0 2.48031E+4 0E+0 0E+0 + # -Vm 0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 + log_k -154.260 + delta_h 764.444 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -2.03354E+1 0E+0 -3.99296E+4 0E+0 0E+0 + # -Vm 0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.898 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + # -Vm 0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + # -Vm 0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + # -Vm 0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + # -Vm 0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + # -Vm 0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.894 #kJ/mol + # Enthalpy of formation: -2031.019 #kJ/mol + -analytic -1.24978E+1 0E+0 3.07624E+3 0E+0 0E+0 + # -Vm 0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.371 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17983E+1 0E+0 -4.89481E+2 0E+0 0E+0 + # -Vm 0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + # -Vm 0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + # -Vm 0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + # -Vm 0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.807 #kJ/mol + # Enthalpy of formation: -1399.193 #kJ/mol + -analytic -7.14561E+0 0E+0 1.19129E+3 0E+0 0E+0 + # -Vm 0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol #79ROB + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + # -Vm 0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + # -Vm 0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.427 #kJ/mol + # Enthalpy of formation: -1541.427 #kJ/mol + -analytic -7.65E+0 0E+0 -7.45373E+1 0E+0 0E+0 + # -Vm 0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + # -Vm 0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + # -Vm 0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + -Vm 36.93 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + # -Vm 0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.541 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00746E+1 0E+0 1.3341E+3 0E+0 0E+0 + # -Vm 0 + +Cattierite +CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -62.975 + delta_h 340.463 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -3.32853E+0 0E+0 -1.77836E+4 0E+0 0E+0 + # -Vm 0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.633 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + # -Vm 0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + # -Vm 0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 + log_k -117.740 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.1774E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd(cr) +Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 56.615 + delta_h -355.683 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.6979E+0 0E+0 1.85786E+4 0E+0 0E+0 + # -Vm 0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + # -Vm 0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + # -Vm 0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + # -Vm 0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + # -Vm 0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.430 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02PAR/VID + -analytic -1.17665E+1 0E+0 5.42529E+3 0E+0 0E+0 + -Vm 143.01 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.200 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15687E+1 0E+0 6.49033E+3 0E+0 0E+0 + -Vm 139.62 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.789 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + -Vm 46.25 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.425 #kJ/mol + # Enthalpy of formation: -701.735 #kJ/mol + -analytic -8.48535E+0 0E+0 -1.43251E+3 0E+0 0E+0 + # -Vm 0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.520 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52346E+1 0E+0 1.09584E+4 0E+0 0E+0 + -Vm 251.16 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.580 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.08066E+1 0E+0 2.63525E+4 0E+0 0E+0 + -Vm 215.88 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.337 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + # -Vm 0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + # -Vm 0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + # -Vm 0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.238 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48708E+0 0E+0 -1.47497E+3 0E+0 0E+0 + # -Vm 0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + # -Vm 0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.680 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35706E+1 0E+0 3.13805E+4 0E+0 0E+0 + -Vm 211.47 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.491 #kJ/mol + # Enthalpy of formation: -6924.681 #kJ/mol + -analytic -1.43491E+1 0E+0 3.57753E+3 0E+0 0E+0 + -Vm 209.66 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.121 #kJ/mol + # Enthalpy of formation: -6568.76 #kJ/mol + -analytic -1.17627E+1 0E+0 3.14033E+3 0E+0 0E+0 + -Vm 210.73 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.460 #kJ/mol + # Enthalpy of formation: -6782.105 #kJ/mol + -analytic -1.10325E+1 0E+0 3.26251E+3 0E+0 0E+0 + -Vm 214.78 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm(cr) +Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 168.803 + delta_h -1034.645 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01KON2 + -analytic -1.24592E+1 0E+0 5.40432E+4 0E+0 0E+0 + # -Vm 0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 52.970 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.77183E+1 0E+0 2.10757E+4 0E+0 0E+0 + # -Vm 0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + # -Vm 0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + # -Vm 0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + # -Vm 0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + # -Vm 0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + # -Vm 0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.400 #kJ/mol + # Enthalpy of formation: -2372.678 #kJ/mol + -analytic -2.35565E+0 0E+0 1.77594E+2 0E+0 0E+0 + # -Vm 0 + +Co(cr) +Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 52.735 + delta_h -337.363 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #87FER + -analytic -6.36837E+0 0E+0 1.76217E+4 0E+0 0E+0 + # -Vm 0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 + log_k -16.179 + delta_h 66.078 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -4.60283E+0 0E+0 -3.45149E+3 0E+0 0E+0 + # -Vm 0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + # -Vm 0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 11.865 + delta_h -117.557 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -8.73007E+0 0E+0 6.14042E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + # -Vm 0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + # -Vm 0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + # -Vm 0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + # -Vm 0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.735 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + # -Vm 0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + # -Vm 0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + # -Vm 0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + # -Vm 0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -66.085 + delta_h 356.263 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -3.67049E+0 0E+0 -1.86089E+4 0E+0 0E+0 + # -Vm 0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.068 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.84986E+1 0E+0 3.1898E+3 0E+0 0E+0 + # -Vm 0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + # -Vm 0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O + log_k 0.890 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.814 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + # -Vm 0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.239 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + # -Vm 0 + +Cr(cr) +Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 + log_k 89.675 + delta_h -574.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA, 04CHI + -analytic -1.10551E+1 0E+0 3.00327E+4 0E+0 0E+0 + # -Vm 0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + # -Vm 0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -197.990 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69363E+1 0E+0 1.03417E+4 0E+0 0E+0 + # -Vm 0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + # -Vm 0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.474 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.39784E+0 0E+0 5.40482E+3 0E+0 0E+0 + # -Vm 0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.340 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43824E+1 0E+0 1.03078E+4 0E+0 0E+0 + # -Vm 0 + +CrO2(cr) +CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 + log_k -8.685 + delta_h 10.797 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -6.79345E+0 0E+0 -5.63966E+2 0E+0 0E+0 + # -Vm 0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + # -Vm 0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.771 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13238E+0 0E+0 2.02515E+3 0E+0 0E+0 + # -Vm 0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + # -Vm 0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + # -Vm 0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.120 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83427E+1 0E+0 1.32566E+4 0E+0 0E+0 + -Vm 76.8 + +Cs(cr) +Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.558 + delta_h -397.882 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.85176E+0 0E+0 2.07828E+4 0E+0 0E+0 + # -Vm 0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -53.609 #kJ/mol + # Enthalpy of formation: -1137.62 #kJ/mol + -analytic 5.0812E-1 0E+0 2.80019E+3 0E+0 0E+0 + # -Vm 0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.769 #kJ/mol + # Enthalpy of formation: -1443.108 #kJ/mol + -analytic 3.69299E+0 0E+0 -9.28138E+2 0E+0 0E+0 + # -Vm 0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.731 #kJ/mol + # Enthalpy of formation: -1514.73 #kJ/mol + -analytic 2.51326E+0 0E+0 -9.04163E+1 0E+0 0E+0 + # -Vm 0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.069 #kJ/mol + # Enthalpy of formation: -345.759 #kJ/mol + -analytic 9.78026E+0 0E+0 2.38221E+4 0E+0 0E+0 + # -Vm 0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + # -Vm 0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + # -Vm 0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + # -Vm 0 + +Cu(cr) +Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 31.605 + delta_h -214.863 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -6.03733E+0 0E+0 1.12231E+4 0E+0 0E+0 + # -Vm 0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + # -Vm 0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + # -Vm 0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + # -Vm 0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + # -Vm 0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.870 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21839E+1 0E+0 5.68092E+3 0E+0 0E+0 + # -Vm 0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + # -Vm 0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.130 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34299E+1 0E+0 1.87832E+3 0E+0 0E+0 + -Vm 64.37 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + # -Vm 0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.300 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44685E+1 0E+0 2.70626E+4 0E+0 0E+0 + -Vm 147.51 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.138 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + # -Vm 0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + -Vm 710.32 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -344.345 #kJ/mol + # Enthalpy of formation: -16601.2 #kJ/mol + -analytic -5.77657E+0 0E+0 1.79864E+4 0E+0 0E+0 + -Vm 711.8 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.385 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72307E+1 0E+0 2.26615E+3 0E+0 0E+0 + # -Vm 0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.900 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75932E+1 0E+0 2.91986E+3 0E+0 0E+0 + # -Vm 0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.845 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79111E+0 0E+0 -8.79874E+2 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.543 #kJ/mol + # Enthalpy of formation: -1335.272 #kJ/mol + -analytic -6.88454E+0 0E+0 6.66203E+3 0E+0 0E+0 + # -Vm 0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu(cr) +Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.133 + delta_h -1024.970 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.44342E+1 0E+0 5.35378E+4 0E+0 0E+0 + # -Vm 0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.332 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + # -Vm 0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.440 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86299E+1 0E+0 2.11776E+4 0E+0 0E+0 + # -Vm 0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.513 #kJ/mol + # Enthalpy of formation: -1649.626 #kJ/mol + -analytic -1.98502E+1 0E+0 2.18604E+4 0E+0 0E+0 + # -Vm 0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 + log_k 114.518 + delta_h -828.647 #kJ/mol + # Enthalpy of formation: -2270.529 #kJ/mol + -analytic -3.06549E+1 0E+0 4.32832E+4 0E+0 0E+0 + # -Vm 0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 + log_k 32.718 #95SPA/BRU + delta_h -255.367 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -1.20207E+1 0E+0 1.33387E+4 0E+0 0E+0 + # -Vm 0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.565 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01617E+1 0E+0 8.90922E+3 0E+0 0E+0 + # -Vm 0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.128 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + # -Vm 0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuO(s) +EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 + log_k 66.268 + delta_h -439.894 #kJ/mol + # Enthalpy of formation: -591.143 #kJ/mol + -analytic -1.07984E+1 0E+0 2.29772E+4 0E+0 0E+0 + # -Vm 0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.735 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol #98BUR/PET + -analytic -1.12984E+1 0E+0 8.08236E+3 0E+0 0E+0 + # -Vm 0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 18.978 #95SPA/BRU + delta_h -232.746 #kJ/mol + # Enthalpy of formation: -1421.801 #kJ/mol + -analytic -2.17977E+1 0E+0 1.21571E+4 0E+0 0E+0 + # -Vm 0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + # -Vm 0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -87.642 #kJ/mol + # Enthalpy of formation: -574.017 #kJ/mol + -analytic -2.5942E+0 0E+0 4.57785E+3 0E+0 0E+0 + # -Vm 0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #CHEMVAL + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol #03-91 MINTEQL-PSI + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + # -Vm 0 + +Fe(cr,alpha) +Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 58.855 + delta_h -369.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -5.9246E+0 0E+0 1.9314E+4 0E+0 0E+0 + # -Vm 0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 + log_k -1.680 + delta_h -20.891 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.34006E+0 0E+0 1.09119E+3 0E+0 0E+0 + # -Vm 0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 + log_k -68.585 + delta_h 301.963 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -1.56834E+1 0E+0 -1.57726E+4 0E+0 0E+0 + # -Vm 0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 + log_k -78.585 + delta_h 227.663 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -3.87002E+1 0E+0 -1.18916E+4 0E+0 0E+0 + # -Vm 0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.528 #kJ/mol + # Enthalpy of formation: -1075.472 #kJ/mol + -analytic -1.03696E+1 0E+0 6.02148E+2 0E+0 0E+0 + # -Vm 0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.815 #kJ/mol + # Enthalpy of formation: -272.015 #kJ/mol + -analytic -4.81758E+0 0E+0 5.42263E+3 0E+0 0E+0 + # -Vm 0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferroselite +FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -60.115 + delta_h 327.063 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -2.81611E+0 0E+0 -1.70837E+4 0E+0 0E+0 + # -Vm 0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.544 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + # -Vm 0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 #96FAL/REA + delta_h 19.623 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + # -Vm 0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + -Vm 160.66 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + -Vm 276.24 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.387 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + # -Vm 0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.784 #kJ/mol + # Enthalpy of formation: -1293.105 #kJ/mol + -analytic -1.0267E+1 0E+0 5.36877E+3 0E+0 0E+0 + # -Vm 0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 38.970 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.46047E+1 0E+0 2.49178E+4 0E+0 0E+0 + -Vm 315.07 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol #80HAR/WEA + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + # -Vm 0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + # -Vm 0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.663 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08559E+1 0E+0 6.77276E+3 0E+0 0E+0 + -Vm 139.76 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.541 #kJ/mol + # Enthalpy of formation: -559.119 #kJ/mol + -analytic -1.03915E+1 0E+0 3.21451E+3 0E+0 0E+0 + # -Vm 0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.760 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.28722E+0 0E+0 9.25673E+3 0E+0 0E+0 + -Vm 115 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + # -Vm 0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + -Vm 137.34 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + # -Vm 0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + # -Vm 0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol #05HUM/AND + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + # -Vm 0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.090 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6027E+1 0E+0 8.38307E+3 0E+0 0E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.220 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7062E+1 0E+0 8.73042E+3 0E+0 0E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.210 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.58018E+1 0E+0 8.35173E+3 0E+0 0E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.830 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.82195E+1 0E+0 8.95926E+3 0E+0 0E+0 + -Vm 201.94 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.180 + delta_h -118.558 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85904E+1 0E+0 6.19271E+3 0E+0 0E+0 + -Vm 216.02 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.070 + delta_h -123.827 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96235E+1 0E+0 6.46793E+3 0E+0 0E+0 + -Vm 170.13 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.330 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83614E+1 0E+0 6.16915E+3 0E+0 0E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.770 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07751E+1 0E+0 6.72183E+3 0E+0 0E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.150 + delta_h -134.134 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73492E+1 0E+0 7.0063E+3 0E+0 0E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.240 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67358E+1 0E+0 6.25392E+3 0E+0 0E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.470 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69555E+1 0E+0 6.98431E+3 0E+0 0E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.540 + delta_h -132.492 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86716E+1 0E+0 6.92053E+3 0E+0 0E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.850 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20956E+1 0E+0 5.73807E+3 0E+0 0E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 0.420 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.99923E+1 0E+0 6.08594E+3 0E+0 0E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.560 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.17005E+1 0E+0 5.70673E+3 0E+0 0E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.110 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42881E+1 0E+0 6.31425E+3 0E+0 0E+0 + -Vm 201.57 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.360 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.36269E+1 0E+0 1.25184E+4 0E+0 0E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.950 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33169E+1 0E+0 1.23037E+4 0E+0 0E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.090 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43437E+1 0E+0 1.26516E+4 0E+0 0E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.050 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.31135E+1 0E+0 1.22729E+4 0E+0 0E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.700 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54994E+1 0E+0 1.28799E+4 0E+0 0E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.490 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46637E+1 0E+0 1.28663E+4 0E+0 0E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.480 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.34018E+1 0E+0 1.24871E+4 0E+0 0E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.030 + delta_h -250.288 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.58185E+1 0E+0 1.30734E+4 0E+0 0E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.820 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18443E+1 0E+0 3.56779E+4 0E+0 0E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.680 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91433E+1 0E+0 3.18494E+4 0E+0 0E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.180 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.35114E+1 0E+0 2.73378E+4 0E+0 0E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.520 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14462E+1 0E+0 3.51716E+4 0E+0 0E+0 + -Vm 210.12 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + # -Vm 0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + # -Vm 0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 18.325 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 + log_k 25.765 + delta_h -260.199 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.98198E+1 0E+0 1.35911E+4 0E+0 0E+0 + # -Vm 0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.704 #kJ/mol + # Enthalpy of formation: -831.784 #kJ/mol + -analytic -2.2692E+1 0E+0 6.4615E+3 0E+0 0E+0 + # -Vm 0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol + # Enthalpy of formation: -15987.789 #kJ/mol + -analytic -3.51174E+1 0E+0 6.21098E+4 0E+0 0E+0 + -Vm 569.02 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + # -Vm 0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + -Vm 322.06 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + -Vm 325 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.692 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + # -Vm 0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + delta_h -38.340 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.77669E+1 0E+0 2.00263E+3 0E+0 0E+0 + # -Vm 0 + +Hf(cr) +Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 183.190 + delta_h -1188.436 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -2.50147E+1 0E+0 6.20762E+4 0E+0 0E+0 + # -Vm 0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + delta_h -98.870 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic -1.64213E+1 0E+0 5.16433E+3 0E+0 0E+0 + # -Vm 0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.620 + delta_h -82.940 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -2.01504E+1 0E+0 4.33225E+3 0E+0 0E+0 + # -Vm 0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + -Vm 72.58 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho(cr) +Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 182.803 + delta_h -1126.687 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.45842E+1 0E+0 5.88508E+4 0E+0 0E+0 + # -Vm 0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.706 #kJ/mol + # Enthalpy of formation: -1880.868 #kJ/mol + -analytic -2.10387E+1 0E+0 2.0408E+4 0E+0 0E+0 + # -Vm 0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.846 #kJ/mol + # Enthalpy of formation: -2879.413 #kJ/mol + -analytic -2.29148E+0 0E+0 2.29023E+3 0E+0 0E+0 + # -Vm 0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + # -Vm 0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + # -Vm 0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -584.220 #kJ/mol + # Enthalpy of formation: -7219.684 #kJ/mol + -analytic -2.86108E+1 0E+0 3.05159E+4 0E+0 0E+0 + -Vm 227.36 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.756 #kJ/mol + # Enthalpy of formation: -7078.889 #kJ/mol + -analytic -4.42266E+1 0E+0 2.83501E+4 0E+0 0E+0 + -Vm 231.46 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.141 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + # -Vm 0 + +I2(cr) +I2 = 2.000I- - 1.000H2O + 2.000H+ + 0.500O2 + log_k -24.875 + delta_h 166.203 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 4.24247E+0 0E+0 -8.68137E+3 0E+0 0E+0 + # -Vm 0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + -Vm 140.67 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.610 + delta_h -225.170 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.5838E+1 0E+0 1.17614E+4 0E+0 0E+0 + -Vm 192.42 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.890 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83618E+1 0E+0 1.17029E+4 0E+0 0E+0 + -Vm 137.13 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.520 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.89154E+1 0E+0 1.20558E+4 0E+0 0E+0 + -Vm 139.18 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + -Vm 174.38 + +Jennite +Ca9Si6O16(OH)10:6H2O = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + -Vm 456.4 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + # -Vm 0 + +K(cr) +K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 70.988 + delta_h -392.022 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.30838E+0 0E+0 2.04767E+4 0E+0 0E+0 + # -Vm 0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.068 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + # -Vm 0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + # -Vm 0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + # -Vm 0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + # -Vm 0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + # -Vm 0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + # -Vm 0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + # -Vm 0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.500 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32333E+1 0E+0 8.86498E+3 0E+0 0E+0 + -Vm 99.34 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.767 #kJ/mol + # Enthalpy of formation: -5907.865 #kJ/mol + -analytic -2.44541E+1 0E+0 2.85074E+4 0E+0 0E+0 + -Vm 141.51 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + # -Vm 0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + # -Vm 0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.670 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57469E+1 0E+0 1.11558E+4 0E+0 0E+0 + -Vm 207.53 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + # -Vm 0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + # -Vm 0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + # -Vm 0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.222 #kJ/mol + # Enthalpy of formation: -556.438 #kJ/mol + -analytic -1.05012E+1 0E+0 3.35454E+3 0E+0 0E+0 + # -Vm 0 + +Li(cr) +Li = 1.000Li+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.818 + delta_h -418.352 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.74429E-1 0E+0 2.1852E+4 0E+0 0E+0 + # -Vm 0 + +Linnaeite +Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -85.755 + delta_h 416.263 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.2829E+1 0E+0 -2.17429E+4 0E+0 0E+0 + # -Vm 0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + # -Vm 0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.080 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02307E+1 0E+0 1.29131E+4 0E+0 0E+0 + -Vm 107.5 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -148.420 #kJ/mol + # Enthalpy of formation: -807.069 #kJ/mol + -analytic -2.2692E+1 0E+0 7.75251E+3 0E+0 0E+0 + # -Vm 0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -150.811 #kJ/mol + # Enthalpy of formation: -804.678 #kJ/mol + -analytic -2.29009E+1 0E+0 7.8774E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + # -Vm 0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + # -Vm 0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + # -Vm 0 + +Manganite +MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 + log_k 3.773 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7725E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 36.990 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38135E+1 0E+0 2.70731E+4 0E+0 0E+0 + -Vm 129.63 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + # -Vm 0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + # -Vm 0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + # -Vm 0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.470 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.03503E+0 0E+0 5.51727E+3 0E+0 0E+0 + -Vm 112.91 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.91089E+0 0E+0 6.0229E+3 0E+0 0E+0 + -Vm 114.04 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.705 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + # -Vm 0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + # -Vm 0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.130 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84478E+0 0E+0 2.13113E+2 0E+0 0E+0 + # -Vm 0 + +Mg(cr) +Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 122.775 + delta_h -746.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -8.05207E+0 0E+0 3.90061E+4 0E+0 0E+0 + # -Vm 0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.106 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + # -Vm 0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + # -Vm 0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgCr2O4(s) +MgCr2O4 = 1.000Mg+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 22.170 + delta_h -307.720 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -3.17402E+1 0E+0 1.60733E+4 0E+0 0E+0 + # -Vm 0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol #92GRE/FUG + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + # -Vm 0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.966 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16712E+1 0E+0 3.28894E+3 0E+0 0E+0 + # -Vm 0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.462 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.8417E+0 0E+0 2.94921E+3 0E+0 0E+0 + -Vm 108.74 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + # -Vm 0 + +Minium +Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 30.535 + delta_h -142.111 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol #98CHA + -analytic 5.63826E+0 0E+0 7.42296E+3 0E+0 0E+0 + # -Vm 0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.920 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10901E+1 0E+0 7.75491E+3 0E+0 0E+0 + -Vm 148.5 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.788 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + # -Vm 0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + # -Vm 0 + +Mn(cr) +Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 82.985 + delta_h -500.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + -analytic -4.70974E+0 0E+0 2.61462E+4 0E+0 0E+0 + # -Vm 0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k -0.995 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.95E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.330 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.67682E+0 0E+0 1.49278E+3 0E+0 0E+0 + # -Vm 0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -51.115 + delta_h 268.063 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -4.15245E+0 0E+0 -1.40019E+4 0E+0 0E+0 + # -Vm 0 + +Mo(cr) +Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 + log_k 109.405 + delta_h -692.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.19978E+1 0E+0 3.61962E+4 0E+0 0E+0 + # -Vm 0 + +Mo3O8(s) +Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -20.565 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.0565E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +MoO2(s) +MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 + log_k 13.115 + delta_h -117.253 #kJ/mol + # Enthalpy of formation: -587.851 #kJ/mol + -analytic -7.42681E+0 0E+0 6.12454E+3 0E+0 0E+0 + # -Vm 0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + # -Vm 0 + +MoS2(s) +MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -26.915 + delta_h 105.759 #kJ/mol + # Enthalpy of formation: -271.804 #kJ/mol + -analytic -8.38685E+0 0E+0 -5.52417E+3 0E+0 0E+0 + # -Vm 0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.847 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90357E+0 0E+0 -1.85349E+4 0E+0 0E+0 + # -Vm 0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + -Vm 261.96 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.605 #kJ/mol + # Enthalpy of formation: -7846.668 #kJ/mol + -analytic -1.76227E+1 0E+0 2.4947E+4 0E+0 0E+0 + -Vm 316.06 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + -Vm 311.26 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + -Vm 135.58 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + -Vm 134.69 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + -Vm 131.58 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + -Vm 133.96 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + -Vm 140.32 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + -Vm 138.75 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + -Vm 133.27 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + -Vm 137.47 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.732 #kJ/mol + # Enthalpy of formation: -6655.334 #kJ/mol + -analytic -1.60125E+1 0E+0 3.90352E+3 0E+0 0E+0 + -Vm 209.8 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.180 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.14062E+1 0E+0 2.15448E+3 0E+0 0E+0 + -Vm 212.4 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.020 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53544E+1 0E+0 1.44228E+4 0E+0 0E+0 + -Vm 140.81 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na(cr) +Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 67.388 + delta_h -380.222 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 7.7565E-1 0E+0 1.98603E+4 0E+0 0E+0 + # -Vm 0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + # -Vm 0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.520 #kJ/mol + # Enthalpy of formation: -3291.196 #kJ/mol + -analytic -1.56185E+1 0E+0 -1.31629E+2 0E+0 0E+0 + # -Vm 0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.471 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.04619E-1 0E+0 -7.38953E+3 0E+0 0E+0 + # -Vm 0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.4 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + # -Vm 0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + # -Vm 0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + # -Vm 0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + # -Vm 0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.500 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30181E+1 0E+0 1.44657E+4 0E+0 0E+0 + # -Vm 0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.793 #kJ/mol + # Enthalpy of formation: -977.003 #kJ/mol + -analytic -2.82585E+0 0E+0 1.92183E+3 0E+0 0E+0 + # -Vm 0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + # -Vm 0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.497 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34658E+0 0E+0 -3.91595E+2 0E+0 0E+0 + # -Vm 0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.310 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96636E+1 0E+0 1.162E+4 0E+0 0E+0 + -Vm 169.2 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079.078 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + # -Vm 0 + +Nb(cr) +Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 + log_k 149.308 + delta_h -910.093 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.01336E+1 0E+0 4.75374E+4 0E+0 0E+0 + # -Vm 0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + # -Vm 0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + # -Vm 0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(CO3)(cr) +Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + log_k -10.990 + delta_h -16.922 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol + -analytic -1.39546E+1 0E+0 8.83896E+2 0E+0 0E+0 + # -Vm 0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.687 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol + -analytic -5.64772E+0 0E+0 -5.5822E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + # -Vm 0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + # -Vm 0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.389 #kJ/mol + # Enthalpy of formation: -542.282 #kJ/mol + -analytic -3.7543E+0 0E+0 4.40794E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 + delta_h 4.485 #kJ/mol + # Enthalpy of formation: -2683.817 #kJ/mol #05GAM/BUG + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + # -Vm 0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.380 #05OLI/NOL + delta_h -3.791 #kJ/mol + # Enthalpy of formation: -2369.699 #kJ/mol + -analytic -2.04415E+0 0E+0 1.98017E+2 0E+0 0E+0 + # -Vm 0 + +Ni(SiO3)(s) +Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k -1.780 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni(cr) +Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 51.015 + delta_h -334.775 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -7.63498E+0 0E+0 1.74865E+4 0E+0 0E+0 + # -Vm 0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 + log_k -17.919 + delta_h 69.261 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -5.78549E+0 0E+0 -3.61773E+3 0E+0 0E+0 + # -Vm 0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 + log_k 874.915 + delta_h -6493.345 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -2.62669E+2 0E+0 3.39171E+5 0E+0 0E+0 + # -Vm 0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 + log_k 34.510 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.451E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + # -Vm 0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.250 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27275E+1 0E+0 9.83224E+3 0E+0 0E+0 + # -Vm 0 + +Ni3O4(s) +Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 22.505 + delta_h -209.282 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + -analytic -1.41596E+1 0E+0 1.09315E+4 0E+0 0E+0 + # -Vm 0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 + log_k 323.220 + delta_h -2317.670 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -8.28178E+1 0E+0 1.2106E+5 0E+0 0E+0 + # -Vm 0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 + log_k 94.243 + delta_h -708.183 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -2.98256E+1 0E+0 3.69909E+4 0E+0 0E+0 + # -Vm 0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.458 #kJ/mol + # Enthalpy of formation: -913.372 #kJ/mol + -analytic -3.39427E+0 0E+0 2.4789E+3 0E+0 0E+0 + # -Vm 0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + # -Vm 0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + # -Vm 0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + # -Vm 0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + # -Vm 0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -69.895 + delta_h 368.851 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -5.27517E+0 0E+0 -1.92664E+4 0E+0 0E+0 + # -Vm 0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.820 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83853E+1 0E+0 7.62229E+3 0E+0 0E+0 + -Vm 133.74 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.990 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63084E+1 0E+0 6.65424E+3 0E+0 0E+0 + -Vm 132.85 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + -Vm 132.12 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 - 8.168H+ + 3.458H4(SiO4) - 1.832H2O + log_k 1.330 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15222E+1 0E+0 9.79489E+3 0E+0 0E+0 + -Vm 136.38 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Np(cr) +Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 154.343 + delta_h -946.829 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.15345E+1 0E+0 4.94562E+4 0E+0 0E+0 + # -Vm 0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -2925.152 #kJ/mol + -analytic -5.56957E+0 0E+0 -1.61908E+3 0E+0 0E+0 + # -Vm 0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.650 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.90547E+1 0E+0 2.804E+3 0E+0 0E+0 + # -Vm 0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -80.557 #kJ/mol + # Enthalpy of formation: -1618.784 #kJ/mol + -analytic -1.4813E+1 0E+0 4.20778E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + # -Vm 0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.239 #kJ/mol + # Enthalpy of formation: -1380.154 #kJ/mol + -analytic -3.68187E+0 0E+0 2.72863E+3 0E+0 0E+0 + # -Vm 0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + -Vm 94.77 + +Olivine +Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.680 + delta_h -175.218 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + -analytic -1.10168E+1 0E+0 9.15226E+3 0E+0 0E+0 + # -Vm 0 + +Orpiment +As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 + log_k -41.470 + delta_h -6.846 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -4.26694E+1 0E+0 3.57591E+2 0E+0 0E+0 + # -Vm 0 + +P(cr) +P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 + log_k 140.528 + delta_h -858.688 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -9.90787E+0 0E+0 4.48523E+4 0E+0 0E+0 + # -Vm 0 + +Pa(cr) +Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 184.740 + delta_h -1179.526 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -2.19038E+1 0E+0 6.16108E+4 0E+0 0E+0 + # -Vm 0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.790 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60518E+1 0E+0 1.57548E+4 0E+0 0E+0 + -Vm 132.1 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.115 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + # -Vm 0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + # -Vm 0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + # -Vm 0 + +Pb(cr) +Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.245 + delta_h -278.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.60612E+0 0E+0 1.4565E+4 0E+0 0E+0 + # -Vm 0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + # -Vm 0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + # -Vm 0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + # -Vm 0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.309 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + # -Vm 0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.816 #kJ/mol + # Enthalpy of formation: -175.456 #kJ/mol + -analytic 2.95487E+0 0E+0 -3.2811E+3 0E+0 0E+0 + # -Vm 0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + # -Vm 0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + # -Vm 0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.229 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.07618E-1 0E+0 -6.90998E+2 0E+0 0E+0 + # -Vm 0 + +Pd(cr) +Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 9.965 + delta_h -89.874 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM in 98SAS/SHO + -analytic -5.78023E+0 0E+0 4.69444E+3 0E+0 0E+0 + # -Vm 0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.269 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32807E+0 0E+0 -2.67796E+3 0E+0 0E+0 + # -Vm 0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.429 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.35537E-1 0E+0 -2.84302E+3 0E+0 0E+0 + # -Vm 0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.929 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35553E+0 0E+0 -7.30899E+3 0E+0 0E+0 + # -Vm 0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.541 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.8667E+0 0E+0 5.50594E+2 0E+0 0E+0 + # -Vm 0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.299 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06072E+0 0E+0 -1.27606E+4 0E+0 0E+0 + # -Vm 0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.469 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.52901E+0 0E+0 -1.32918E+4 0E+0 0E+0 + # -Vm 0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.3 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + # -Vm 0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + # -Vm 0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.633 #kJ/mol + # Enthalpy of formation: -4824.02 #kJ/mol + -analytic -1.23319E+1 0E+0 4.36845E+3 0E+0 0E+0 + -Vm 151.15 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.436 #kJ/mol + # Enthalpy of formation: -4841.858 #kJ/mol + -analytic -8.09523E+0 0E+0 2.42552E+3 0E+0 0E+0 + -Vm 148.97 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.833 #kJ/mol + # Enthalpy of formation: -4811.661 #kJ/mol + -analytic -9.90824E+0 0E+0 3.38646E+3 0E+0 0E+0 + -Vm 149.69 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.080 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.20106E+1 0E+0 1.88105E+4 0E+0 0E+0 + -Vm 149.65 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.180 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4352E+1 0E+0 2.04328E+4 0E+0 0E+0 + -Vm 144.5 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + # -Vm 0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + # -Vm 0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.579 #kJ/mol + # Enthalpy of formation: -2955.379 #kJ/mol + -analytic -7.23183E+0 0E+0 -5.00345E+2 0E+0 0E+0 + # -Vm 0 + +Plattnerite +PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k 6.605 + delta_h -16.507 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic 3.7131E+0 0E+0 8.62219E+2 0E+0 0E+0 + # -Vm 0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -82.265 + delta_h 375.879 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -1.64139E+1 0E+0 -1.96335E+4 0E+0 0E+0 + # -Vm 0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.107 #kJ/mol + # Enthalpy of formation: -984.552 #kJ/mol + -analytic 1.62655E-2 0E+0 6.79595E+3 0E+0 0E+0 + -Vm 33.06 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.691 #kJ/mol + # Enthalpy of formation: -3112.403 #kJ/mol + -analytic -2.17572E+1 0E+0 1.70757E+3 0E+0 0E+0 + # -Vm 0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pu(cr) +Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.923 + delta_h -1011.435 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.1273E+1 0E+0 5.28308E+4 0E+0 0E+0 + # -Vm 0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + # -Vm 0 + +PuAs(s) +PuAs = 1.000PuO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 192.053 + delta_h -1293.893 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -3.46274E+1 0E+0 6.75846E+4 0E+0 0E+0 + # -Vm 0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.807 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + # -Vm 0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + # -Vm 0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.546 #kJ/mol + # Enthalpy of formation: -1624.668 #kJ/mol + -analytic -1.26268E+1 0E+0 3.05807E+3 0E+0 0E+0 + # -Vm 0 + +Pyrite +FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -58.785 + delta_h 324.813 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -1.88029E+0 0E+0 -1.69661E+4 0E+0 0E+0 + -Vm 23.94 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.440 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46614E+1 0E+0 7.2216E+3 0E+0 0E+0 + -Vm 128.1 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 + log_k -11.259 + delta_h 39.269 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -4.37969E+0 0E+0 -2.05117E+3 0E+0 0E+0 + -Vm 18.2 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + -Vm 22.69 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.640 #kJ/mol + # Enthalpy of formation: -1216.896 #kJ/mol + -analytic -5.91038E+0 0E+0 -7.12466E+2 0E+0 0E+0 + # -Vm 0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.981 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54628E+0 0E+0 -2.61069E+3 0E+0 0E+0 + # -Vm 0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.762 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75286E+0 0E+0 7.8226E+3 0E+0 0E+0 + # -Vm 0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol + # Enthalpy of formation: -1476.379 #kJ/mol + -analytic -3.42505E+0 0E+0 -2.03784E+3 0E+0 0E+0 + # -Vm 0 + +Ra(cr) +Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.435 + delta_h -807.788 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -8.31751E-2 0E+0 4.21936E+4 0E+0 0E+0 + # -Vm 0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.221 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91487E+0 0E+0 -1.68302E+3 0E+0 0E+0 + # -Vm 0 + +Rb(cr) +Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 71.258 + delta_h -391.002 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.75708E+0 0E+0 2.04234E+4 0E+0 0E+0 + # -Vm 0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.315 #kJ/mol + # Enthalpy of formation: -1493.925 #kJ/mol + -analytic 2.16885E+0 0E+0 2.77621E+2 0E+0 0E+0 + # -Vm 0 + +Realgar +AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 + log_k -2.568 + delta_h -109.360 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -2.17264E+1 0E+0 5.71224E+3 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol #92PEA/BER + # Enthalpy of formation: -890.131 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + # -Vm 0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.490 + delta_h -6.842 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.16887E+1 0E+0 3.57382E+2 0E+0 0E+0 + # -Vm 0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.320 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96441E+1 0E+0 3.3084E+4 0E+0 0E+0 + -Vm 211.83 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + # -Vm 0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.302 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + # -Vm 0 + +S(cr) +S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 + log_k -45.135 + delta_h 263.463 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.02167E+0 0E+0 -1.37616E+4 0E+0 0E+0 + # -Vm 0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.072 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08201E+1 0E+0 3.39894E+3 0E+0 0E+0 + # -Vm 0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 24.460 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -2.09454E+1 0E+0 1.35376E+4 0E+0 0E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.710 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77832E+1 0E+0 1.29675E+4 0E+0 0E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + -Vm 140.96 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.450 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85672E+1 0E+0 1.49126E+4 0E+0 0E+0 + -Vm 141.66 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.270 + delta_h -255.589 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.65072E+1 0E+0 1.33503E+4 0E+0 0E+0 + -Vm 216.67 + +Sb(cr) +Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 + log_k 52.823 + delta_h -336.048 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98KON/VAN + -analytic -6.05041E+0 0E+0 1.7553E+4 0E+0 0E+0 + # -Vm 0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + # -Vm 0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.630 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54533E+1 0E+0 1.25471E+4 0E+0 0E+0 + -Vm 172.3 + +Se(s) +Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -50.615 + delta_h 294.063 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 9.02551E-1 0E+0 -1.536E+4 0E+0 0E+0 + # -Vm 0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + # -Vm 0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + # -Vm 0 + +SeU(cr) +SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 + log_k 80.335 + delta_h -584.663 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -2.20934E+1 0E+0 3.0539E+4 0E+0 0E+0 + # -Vm 0 + +Si(cr) +Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 + log_k 149.180 + delta_h -877.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.53366E+0 0E+0 4.58297E+4 0E+0 0E+0 + # -Vm 0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.057 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + -Vm 29 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + -Vm 29.38 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.560 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43693E+1 0E+0 2.53217E+4 0E+0 0E+0 + -Vm 150.63 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm(cr) +Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 181.113 + delta_h -1110.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.34985E+1 0E+0 5.80233E+4 0E+0 0E+0 + # -Vm 0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.316 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68209E+1 0E+0 1.10378E+4 0E+0 0E+0 + # -Vm 0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.036 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90895E+1 0E+0 1.85448E+4 0E+0 0E+0 + # -Vm 0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.319 #kJ/mol + # Enthalpy of formation: -2869.096 #kJ/mol + -analytic -1.91319E+0 0E+0 2.00154E+3 0E+0 0E+0 + # -Vm 0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.858 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70376E+1 0E+0 2.02969E+3 0E+0 0E+0 + # -Vm 0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.073 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62576E+1 0E+0 2.66772E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.479 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63891E+0 0E+0 1.38309E+3 0E+0 0E+0 + # -Vm 0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) - 2.952H2O + log_k 5.260 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69804E+1 0E+0 9.61249E+3 0E+0 0E+0 + -Vm 134.92 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.750 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57981E+1 0E+0 8.21347E+3 0E+0 0E+0 + -Vm 207 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.410 + delta_h -149.151 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.47201E+1 0E+0 7.79069E+3 0E+0 0E+0 + -Vm 228.69 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.815 + delta_h -287.400 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic -2.53524E+0 0E+0 1.50119E+4 0E+0 0E+0 + # -Vm 0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.795 + delta_h -289.380 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.90213E+0 0E+0 1.51153E+4 0E+0 0E+0 + # -Vm 0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + # -Vm 0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -73.785 + delta_h 413.646 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -1.31744E+0 0E+0 -2.16062E+4 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + # -Vm 0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + # -Vm 0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + # -Vm 0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.013 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + # -Vm 0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + # -Vm 0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + # -Vm 0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + # -Vm 0 + +Sr(cr) +Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.785 + delta_h -830.663 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #98CHA + -analytic -3.7407E+0 0E+0 4.33885E+4 0E+0 0E+0 + # -Vm 0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.504 #kJ/mol + # Enthalpy of formation: -3319.478 #kJ/mol + -analytic -3.52642E+1 0E+0 5.71978E+3 0E+0 0E+0 + # -Vm 0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + # -Vm 0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + # -Vm 0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + # -Vm 0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + # -Vm 0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + # -Vm 0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + # -Vm 0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + # -Vm 0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + # -Vm 0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + # -Vm 0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + # -Vm 0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.920 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -5.00343E+1 0E+0 1.69809E+4 0E+0 0E+0 + -Vm 666.5 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.694 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78171E+0 0E+0 -1.40871E+4 0E+0 0E+0 + # -Vm 0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 22.970 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30901E+1 0E+0 2.26773E+4 0E+0 0E+0 + -Vm 664.7 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + # -Vm 0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.949 #kJ/mol + # Enthalpy of formation: -6370.171 #kJ/mol + -analytic -2.00576E+1 0E+0 2.07863E+4 0E+0 0E+0 + -Vm 215.63 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.765 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + # -Vm 0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.930 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50781E+1 0E+0 2.77304E+4 0E+0 0E+0 + -Vm 205.1 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + # -Vm 0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.920 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19327E+1 0E+0 1.09876E+4 0E+0 0E+0 + -Vm 136.2 + +Tc(cr) +Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 + log_k 60.910 + delta_h -451.294 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -1.81532E+1 0E+0 2.35727E+4 0E+0 0E+0 + # -Vm 0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + # -Vm 0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.110 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.28697E+0 0E+0 2.33244E+3 0E+0 0E+0 + # -Vm 0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.628 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.0126E+1 0E+0 2.9397E+2 0E+0 0E+0 + # -Vm 0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Th(cr) +Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 209.460 + delta_h -1328.226 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.32349E+1 0E+0 6.9378E+4 0E+0 0E+0 + # -Vm 0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + # -Vm 0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + # -Vm 0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + # -Vm 0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + -Vm 286.19 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + -Vm 351.3 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.450 + delta_h -215.157 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.82438E+1 0E+0 1.12384E+4 0E+0 0E+0 + # -Vm 0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.017 #kJ/mol + # Enthalpy of formation: -108.317 #kJ/mol + -analytic -4.95664E+0 0E+0 -1.05355E+2 0E+0 0E+0 + # -Vm 0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + # -Vm 0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + -Vm 478.73 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.890 #kJ/mol + # Enthalpy of formation: -4334.828 #kJ/mol + -analytic -1.69267E+1 0E+0 2.55422E+2 0E+0 0E+0 + # -Vm 0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.710 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39735E+1 0E+0 3.65635E+3 0E+0 0E+0 + # -Vm 0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + # -Vm 0 + +U(cr) +U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.820 + delta_h -1150.726 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.27782E+1 0E+0 6.01065E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + # -Vm 0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + # -Vm 0 + +U3As4(s) +U3As4 = 3.000UO2+2 + 6.000H+ + 4.000AsO4-3 - 3.000H2O - 9.500O2 + log_k 730.815 + delta_h -4916.797 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.3057E+2 0E+0 2.56822E+5 0E+0 0E+0 + # -Vm 0 + +UAs(s) +UAs = 1.000UO2+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 2.750O2 + log_k 226.013 + delta_h -1496.557 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.61726E+1 0E+0 7.81705E+4 0E+0 0E+0 + # -Vm 0 + +UAs2(s) +UAs2 = 1.000UO2+2 + 4.000H+ + 2.000AsO4-3 - 2.000H2O - 4.000O2 + log_k 278.280 + delta_h -1923.084 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -5.86294E+1 0E+0 1.0045E+5 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + # -Vm 0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.967 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + # -Vm 0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + # -Vm 0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -16.050 + delta_h 10.940 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.41334E+1 0E+0 -5.71435E+2 0E+0 0E+0 + # -Vm 0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + # -Vm 0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + # -Vm 0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 + log_k -11.749 + delta_h -36.377 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.81218E+1 0E+0 1.90011E+3 0E+0 0E+0 + # -Vm 0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 + log_k -13.668 + delta_h -23.923 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.78593E+1 0E+0 1.24956E+3 0E+0 0E+0 + # -Vm 0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 + log_k -21.807 + delta_h 24.675 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -1.74837E+1 0E+0 -1.28887E+3 0E+0 0E+0 + # -Vm 0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + # -Vm 0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + # -Vm 0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + # -Vm 0 + +UO4Li2(s) +UO4Li2 = 1.000UO2+2 - 4.000H+ + 2.000H2O + 2.000Li+ + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + # -Vm 0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + # -Vm 0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + # -Vm 0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + # -Vm 0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + # -Vm 0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + # -Vm 0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + # -Vm 0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + # -Vm 0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + # -Vm 0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Vaesite +NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -60.965 + delta_h 320.151 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -4.87703E+0 0E+0 -1.67226E+4 0E+0 0E+0 + # -Vm 0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 + delta_h 18.474 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.2435E+0 0E+0 -9.64963E+2 0E+0 0E+0 + # -Vm 0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + # -Vm 0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + -Vm 145.71 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 0.028Fe+2 + 1.438Al+3 - 10.888H+ + 2.778H4(SiO4) + 0.888H2O + log_k 45.890 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53776E+1 0E+0 2.42299E+4 0E+0 0E+0 + -Vm 148.36 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 #90ALL/BRO + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol #91CRO/EWA + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + # -Vm 0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.420 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.87151E+1 0E+0 1.28607E+4 0E+0 0E+0 + -Vm 193.56 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + # -Vm 0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + -Vm 256.9 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + -Vm 305.7 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.540 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87531E+0 0E+0 6.96273E+2 0E+0 0E+0 + # -Vm 0 + +Zn(cr) +Zn = 1.000Zn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 68.785 + delta_h -433.153 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -7.10004E+0 0E+0 2.26251E+4 0E+0 0E+0 + # -Vm 0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + # -Vm 0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + # -Vm 0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + # -Vm 0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + # -Vm 0 + +Zr(cr) +Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.580 + delta_h -1168.026 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -2.60491E+1 0E+0 6.10102E+4 0E+0 0E+0 + # -Vm 0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl(s) +ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 133.733 + delta_h -904.025 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -2.46456E+1 0E+0 4.72204E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl2(s) +ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 94.645 + delta_h -679.623 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -2.44197E+1 0E+0 3.54991E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl3(s) +ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 62.218 + delta_h -489.522 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.35429E+1 0E+0 2.55695E+4 0E+0 0E+0 + # -Vm 0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + # -Vm 0 + +ZrF2(s) +ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 75.605 + delta_h -602.963 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -3.00294E+1 0E+0 3.14949E+4 0E+0 0E+0 + # -Vm 0 + +ZrF3(s) +ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 24.298 + delta_h -321.432 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -3.20148E+1 0E+0 1.67895E+4 0E+0 0E+0 + # -Vm 0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + # -Vm 0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + # -Vm 0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + # -Vm 0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + # -Vm 0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + -Vm 138.92 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 + log_k 130.930 + delta_h -861.919 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic -2.00715E+1 0E+0 4.50211E+4 0E+0 0E+0 + # -Vm 0 + +CO(g) +CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 + log_k 28.355 + delta_h -272.803 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.9438E+1 0E+0 1.42495E+4 0E+0 0E+0 + # -Vm 0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + # -Vm 0 + +Cl2(g) +Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 + log_k 2.985 + delta_h -54.397 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.54493E+0 0E+0 2.84135E+3 0E+0 0E+0 + # -Vm 0 + +H2(g) +H2 = 1.000H2O - 0.500O2 + log_k 42.995 + delta_h -279.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.0173E+0 0E+0 1.4613E+4 0E+0 0E+0 + # -Vm 0 + +H2O(g) +H2O = 1.000H2O + log_k 1.495 + delta_h -44.004 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -6.21416E+0 0E+0 2.29849E+3 0E+0 0E+0 + # -Vm 0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + # -Vm 0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + # -Vm 0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + # -Vm 0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + # -Vm 0 + diff --git a/OtherDatabases/thermochemie/sit.dat b/OtherDatabases/thermochemie/sit.dat new file mode 100644 index 00000000..ff94920a --- /dev/null +++ b/OtherDatabases/thermochemie/sit.dat @@ -0,0 +1,15364 @@ +# PHREEQC database +# Thermodynamic database ANDRA/RWM - THERMOCHIMIE-TDB (www.thermochimie-tdb.com) +# Version 9b0 +# Nom : ThermoChimie project +# BDD Date: 10/8/2015 +# Comment: no comment + +# NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# +# Log_K_O2 +# log_k -85.980 +# delta_H 559.526 kJ/mol +# +# -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Acetate Acetate- 0 Acetate 59.01 +Adipate Adipate-2 0 Adipate 144.07 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(2) CO 0 CO +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(0) Cl2 0 Cl +Cl(7) ClO4- 0 Cl +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 195.1459 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+2) Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg2 401.18 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 HIsa 180.1548 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Malonate Malonate-2 0 Malonate 63.99 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Mn(+5) MnO4-3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +Mo(3) Mo+3 0 Mo +Mo(6) MoO4-2 0 Mo +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +#S(2.01) S5O6-2 0 S +S(2.5) S4O6-2 0 S +S(+3) S2O4-2 0 S +S(3.3) S3O6-2 0 S +S(+4) SO3-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0.0 S +S(+8) HSO5- 0.0 S +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Suberate Suberate-2 0 Suberate 170.16 +Succinat Succinat-2 0 Succinat 116.07 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.57 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.45 +(PuO2)2(OH)2+2 Cl- -0.248 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)2(OH)2+2 ClO4- 0.57 +(UO2)2(OH)2+2 NO3- 0.49 +(UO2)3(CO3)6-6 Na+ 0.37 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag(SeO3)- Na+ -0.024 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(CO3)+ ClO4- 0.17 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(Edta)- Na+ 0.01 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.39 +Am(NO3)+2 Cl- 0.191 +Am(NO3)+2 ClO4- 0.39 +Am(OH)+2 Cl- -0.04 +Am(OH)+2 ClO4- 0.39 +Am(OH)2+ Cl- -0.29 +Am(OH)2+ ClO4- 0.17 +Am(Ox)+ ClO4- 0.08 +Am(Ox)2- Na+ -0.21 +Am(Ox)3-3 Na+ -0.23 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.22 +Am(SO4)2- Na+ -0.05 +Am+3 Cl- 0.23 +Am+3 ClO4- 0.49 +AmCl+2 Cl- 0.191 +AmCl+2 ClO4- 0.39 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.39 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.17 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +B(OH)4- Na+ -0.07 +Ba+2 Cl- 0.07 +Ba+2 ClO4- 0.15 +Ba+2 NO3- -0.28 +Br- Na+ 0.05 +CO3-2 Na+ -0.08 +Ca+2 Cl- 0.14 +Ca+2 ClO4- 0.27 +Ca+2 NO3- 0.02 +Ca4Th(OH)8+4 Cl- -0.01 +Ca4Th(OH)8+4 ClO4- 0.21 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +Cd+2 NO3- 0.09 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.25 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.27 +Cit-3 Na+ -0.076 +Cl- Na+ 0.03 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.39 +Cm(OH)+2 Cl- -0.04 +Cm(OH)+2 ClO4- 0.39 +Cm(OH)2+ Cl- -0.27 +Cm(OH)2+ ClO4- 0.17 +Cm(SO4)2- Na+ -0.05 +Cm+3 Cl- 0.23 +Cm+3 ClO4- 0.49 +CmCO3+ Cl- 0.35 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.39 +CmCl2+ Cl- 0.129 +CmF+2 ClO4- 0.39 +CmF2+ ClO4- 0.17 +CmNO3+2 ClO4- 0.39 +CmSO4+ Cl- 0.157 +CmSO4+ ClO4- 0.22 +Cn- Na+ 0.07 +Co+2 Cl- 0.16 +Co+2 ClO4- 0.34 +Co+2 NO3- 0.14 +Cr+3 Cl- 0.3 +Cr+3 NO3- 0.27 +Cu+ ClO4- 0.11 +Cu+2 Cl- 0.08 +Cu+2 ClO4- 0.32 +Cu+2 NO3- 0.11 +Edta-4 Na+ 0.32 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.17 +Eu(CO3)2- Na+ -0.14 +Eu(CO3)3-3 Na+ -0.23 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.39 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.39 +Eu(OH)+2 Cl- -0.04 +Eu(OH)+2 ClO4- 0.39 +Eu(OH)2+ Cl- -0.29 +Eu(OH)2+ ClO4- 0.17 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.22 +Eu(SO4)2- Na+ -0.05 +Eu+3 Cl- 0.23 +Eu+3 ClO4- 0.49 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.39 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +F- Na+ 0.02 +Fe(OH)+2 Cl- 0.186 +Fe+3 ClO4- 0.56 +Fe+3 NO3- 0.42 +H(Cit)-2 Na+ -0.04 +H(Edta)-3 Na+ -0.1 +H(Ox)- Na+ -0.07 +H(SO4)- Na+ -0.01 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H+ Cl- 0.12 +H+ ClO4- 0.14 +H+ NO3- 0.07 +H2(Cit)- Na+ -0.05 +H2(Edta)-2 Na+ -0.37 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(Edta)- Na+ -0.33 +H3(SiO4)- Na+ -0.08 +H5(Edta)+ Cl- -0.23 +H5(Edta)+ ClO4- -0.23 +H5(Edta)+ NO3- -0.23 +H6(Edta)+2 Cl- -0.2 +H6(Edta)+2 ClO4- -0.2 +H6(Edta)+2 NO3- -0.2 +HCO3- Na+ 0 +HGlu- Na+ -0.07 +HIsa- Na+ -0.07 +HMoO4- Na+ -0.099 +HPO4-2 Na+ -0.15 +Hf(NO3)2+2 ClO4- 0.84 +Hf(OH)+3 ClO4- 0.57 +Hf+4 Cl- 0.89 +Hf+4 ClO4- 0.89 +Hf+4 NO3- 0.89 +HfCl+3 ClO4- 0.87 +HfCl2+2 ClO4- 0.84 +HfF+3 ClO4- 0.63 +HfF2+2 ClO4- 0.47 +HfNO3+3 ClO4- 0.91 +Hg(SeO3)2-2 Na+ 0.008 +Hg+2 Cl- 0.168 +Hg2+2 Cl- 0.054 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.17 +Ho(CO3)2- Na+ -0.14 +Ho(CO3)3-3 Na+ -0.23 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.39 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.39 +Ho(OH)+2 Cl- -0.04 +Ho(OH)+2 ClO4- 0.39 +Ho(OH)2+ Cl- -0.29 +Ho(OH)2+ ClO4- 0.17 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.22 +Ho(SO4)2- Na+ -0.05 +Ho+3 Cl- 0.23 +Ho+3 ClO4- 0.49 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.39 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.39 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.17 +I- Na+ 0.08 +IO3- Na+ -0.06 +K+ Cl- 0 +K+ NO3- -0.11 +Li+ Cl- 0.1 +Li+ ClO4- 0.15 +Li+ NO3- 0.08 +Mg(Cit)- Na+ 0.03 +Mg(Edta)-2 Na+ -0.01 +Mg(HEdta)- Na+ 0.11 +Mg(Ox)2-2 Na+ -0.15 +Mg+2 Cl- 0.19 +Mg+2 ClO4- 0.33 +Mg+2 NO3- 0.17 +Mn+2 Cl- 0.13 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +NH4+ Cl- -0.01 +NH4+ ClO4- -0.08 +NH4+ NO3- -0.06 +NO3- Na+ -0.04 +Na+ ClO4- 0.01 +Ni(CO3)2-2 Na+ 0.003 +Ni(Cit)- Na+ 0.22 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(NO3)+ ClO4- 0.44 +Ni(OH)+ Cl- -0.01 +Ni(OH)+ ClO4- 0.14 +Ni(OH)3- Na+ 0.88 +Ni(SO4)2-2 Na+ -0.263 +Ni(Scn)+ Cl- 0.11 +Ni(Scn)+ ClO4- 0.31 +Ni(Scn)3- Na+ 0.66 +Ni+2 Cl- 0.17 +Ni+2 ClO4- 0.37 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.08 +NiCl+ Cl- 0.1 +NiCl+ ClO4- 0.34 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.34 +NiHS+ ClO4- -0.85 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.17 +Np(CO3)2- Na+ -0.14 +Np(CO3)3-3 Na+ -0.23 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(NO3)+3 ClO4- 0.71 +Np(OH)+2 Cl- -0.04 +Np(OH)+2 ClO4- 0.39 +Np(OH)+3 Cl- 0.2 +Np(OH)+3 ClO4- 0.5 +Np(OH)2+ Cl- -0.29 +Np(OH)2+ ClO4- 0.17 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.22 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.48 +Np(SO4)2- Na+ -0.05 +Np+3 Cl- 0.23 +Np+3 ClO4- 0.49 +Np+4 Cl- 0.4 +Np+4 ClO4- 0.84 +NpCl+3 ClO4- 0.81 +NpF+3 ClO4- 0.58 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.38 +NpF3+ Cl- 0.1 +NpI+3 ClO4- 0.77 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(Cit)-2 Na+ -0.06 +NpO2(Edta)-3 Na+ 0.2 +NpO2(HEdta)-2 Na+ 0.07 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(NO3)+ Cl- 0.22 +NpO2(NO3)+ ClO4- 0.33 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.06 +NpO2(OH)2- Na+ -0.01 +NpO2(Ox)- Na+ -0.4 +NpO2(Ox)2-3 Na+ -0.3 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +NpO2+ Cl- 0.09 +NpO2+ ClO4- 0.25 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.46 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.5 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.29 +OH- Na+ 0.04 +Ox-2 Na+ -0.08 +PO4-3 Na+ -0.25 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.15 +Pb+2 NO3- -0.2 +PbF+ Cl- 0.14 +Pd(SO4)2-2 Na+ -0.12 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl+ Cl- 0.175 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.17 +Pu(CO3)2- Na+ -0.14 +Pu(CO3)3-3 Na+ -0.23 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.39 +Pu(NO3)+3 ClO4- 0.59 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+2 ClO4- 0.39 +Pu(OH)+3 Cl- 0.2 +Pu(OH)+3 ClO4- 0.5 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+ ClO4- 0.17 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.22 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.36 +Pu(SO4)2- Na+ -0.05 +Pu+3 Cl- 0.23 +Pu+3 ClO4- 0.49 +Pu+4 Cl- 0.37 +Pu+4 ClO4- 0.82 +PuBr+3 Cl- 0.1 +PuBr+3 ClO4- 0.58 +PuCl+3 Cl- 0.1 +PuCl+3 ClO4- 0.85 +PuF+3 Cl- 0.1 +PuF+3 ClO4- 0.56 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.36 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.39 +PuI+3 Cl- 0.1 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(OH)+ Cl- -0.003 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.24 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.46 +PuO2CO3- Na+ -0.18 +PuO2Cl+ Cl- 0.318 +PuO2Cl+ ClO4- 0.5 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.29 +PuO2F3- Na+ 0 +PuO2NO3+ Cl- 0.22 +PuO2NO3+ ClO4- 0.33 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O8(OH)4-4 Na+ -0.26 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.17 +Sm(CO3)2- Na+ -0.14 +Sm(CO3)3-3 Na+ -0.23 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.39 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.39 +Sm(OH)+2 Cl- -0.04 +Sm(OH)+2 ClO4- 0.39 +Sm(OH)2+ Cl- -0.29 +Sm(OH)2+ ClO4- 0.17 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.22 +Sm(SO4)2- Na+ -0.05 +Sm+3 Cl- 0.23 +Sm+3 ClO4- 0.49 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.39 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.39 +Sn(OH)+ ClO4- -0.07 +Sn(OH)3- Na+ 0.22 +Sn+2 Cl- 0.14 +Sn+2 ClO4- 0.19 +Sn+4 ClO4- 0.7 +Sn3(OH)4+2 ClO4- -0.02 +SnBr+ ClO4- 0.17 +SnBr3- Na+ 0.16 +SnCl+ ClO4- 0.08 +SnCl3- Na+ 0.04 +SnF+ ClO4- 0.14 +Th(CO3)5-6 Na+ -0.3 +Th(H2PO4)+3 ClO4- 0.5 +Th(H2PO4)2+2 ClO4- 0.4 +Th(H3PO4)(H2PO4)+3 ClO4- 0.5 +Th(H3PO4)+4 ClO4- 0.7 +Th(NO3)+3 ClO4- 0.56 +Th(NO3)+3 NO3- 0.56 +Th(NO3)2+2 ClO4- 0.43 +Th(NO3)2+2 NO3- 0.43 +Th(OH)(CO3)4-5 Na+ -0.22 +Th(OH)+3 Cl- 0.19 +Th(OH)+3 ClO4- 0.48 +Th(OH)+3 NO3- 0.2 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)2+2 Cl- 0.13 +Th(OH)2+2 ClO4- 0.33 +Th(OH)2+2 NO3- 0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)3+ Cl- 0.06 +Th(OH)3+ ClO4- 0.15 +Th(OH)3+ NO3- 0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +Th(SO4)+2 Cl- 0.14 +Th(SO4)+2 ClO4- 0.3 +Th(SO4)3-2 Na+ -0.091 +Th+4 Cl- 0.7 +Th+4 ClO4- 0.7 +Th+4 NO3- 0.7 +Th2(OH)2+6 Cl- 0.4 +Th2(OH)2+6 ClO4- 1.22 +Th2(OH)2+6 NO3- 0.69 +Th2(OH)3+5 Cl- 0.29 +Th2(OH)3+5 ClO4- 0.91 +Th2(OH)3+5 NO3- 0.69 +Th4(OH)12+4 Cl- 0.25 +Th4(OH)12+4 ClO4- 0.56 +Th4(OH)12+4 NO3- 0.42 +Th4(OH)8+8 Cl- 0.7 +Th4(OH)8+8 ClO4- 1.69 +Th4(OH)8+8 NO3- 1.59 +Th6(OH)14+10 Cl- 0.83 +Th6(OH)14+10 ClO4- 2.2 +Th6(OH)14+10 NO3- 2.9 +Th6(OH)15+9 Cl- 0.72 +Th6(OH)15+9 ClO4- 1.85 +Th6(OH)15+9 NO3- 2.2 +ThCl+3 Cl- 0.62 +ThCl+3 ClO4- 0.62 +ThF+3 ClO4- 0.48 +ThF+3 NO3- 0.25 +ThF2+2 ClO4- 0.3 +ThF2+2 NO3- 0.15 +ThF3+ ClO4- 0.1 +ThF3+ NO3- 0 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +U(NO3)+3 ClO4- 0.62 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.49 +U(OH)+3 Cl- 0.2 +U(OH)+3 ClO4- 0.48 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.3 +U+3 Cl- 0.23 +U+3 ClO4- 0.49 +U+4 Cl- 0.36 +U+4 ClO4- 0.76 +UBr+3 ClO4- 0.52 +UCl+3 Cl- 0.1 +UCl+3 ClO4- 0.5 +UF+3 Cl- 0.1 +UF+3 ClO4- 0.48 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.3 +UF3+ Cl- 0.1 +UF3+ ClO4- 0.1 +UI+3 ClO4- 0.55 +UI+3 NO3- 0.56 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(Cit)- Na+ -0.11 +UO2(NO3)+ Cl- 0.22 +UO2(NO3)+ ClO4- 0.33 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.06 +UO2(OH)+ NO3- 0.51 +UO2(OH)3- Na+ -0.09 +UO2(Ox)2-2 Na+ -0.18 +UO2(Ox)3-4 Na+ -0.01 +UO2(SO4)2-2 Na+ -0.12 +UO2+ Cl- 0.18 +UO2+ ClO4- 0.26 +UO2+2 Cl- 0.46 +UO2+2 ClO4- 0.46 +UO2+2 NO3- 0.46 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.24 +UO2Cl+ Cl- 0.22 +UO2Cl+ ClO4- 0.33 +UO2F+ Cl- 0.04 +UO2F+ ClO4- 0.28 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.33 +Zn+2 NO3- 0.16 +Zr(CO3)4-4 Na+ -0.09 +Zr(NO3)2+2 ClO4- 0.84 +Zr(OH)+3 ClO4- 0.57 +Zr(OH)2+2 ClO4- 0.62 +Zr(OH)6-2 Na+ -0.1 +Zr+4 Cl- 0.89 +Zr+4 ClO4- 0.89 +Zr+4 NO3- 0.89 +Zr4(OH)15+ ClO4- 0.09 +ZrCl+3 ClO4- 0.87 +ZrCl2+2 ClO4- 0.84 +ZrF+3 ClO4- 0.63 +ZrF2+2 ClO4- 0.47 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 +ZrNO3+3 ClO4- 0.88 + + + +SOLUTION_SPECIES + +1.000H2O = H2O + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ = H+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000e- = e- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Acetate- = Acetate- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Adipate-2 = Adipate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ = Ag+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 = Al+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 = Am+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 = AsO4-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000B(OH)4- = B(OH)4- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 = Ba+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- = Br- + log_k 0.000 #95SIL/BID + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CO3-2 = CO3-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 = Ca+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -543 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 = Cd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cit-3 = Cit-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1519.92 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- = Cl- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 = Cm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #01KON2 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cn- = Cn- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 150.624 #kJ/mol #92JOH/OEL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 = Co+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000CrO4-2 = CrO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -879 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ = Cs+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -258 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 = Cu+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Edta-4 = Edta-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 = Eu+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -605.331 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- = F- + log_k 0.000 #95SIL/BID + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 = Fe+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -90 #kJ/mol #98CHI + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- = H2(PO4)- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H4(SiO4) = H4(SiO4) + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1461.194 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HGlu- = HGlu- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000HIsa- = HIsa- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hf+4 = Hf+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 = Hg+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 170.21 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 = Ho+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -707.042 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- = I- + log_k 0.000 #92GRE/FUG + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ = K+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Li+ = Li+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Malonate-2 = Malonate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 = Mg+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -467 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 = Mn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000MoO4-2 = MoO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -997 #kJ/mol #74OHA + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- = NO3- + log_k 0.000 #92GRE/FUG + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ = Na+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nb(OH)6- = Nb(OH)6- + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1925.665 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 = Ni+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 = NpO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Nta-3 = Nta-3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 = Ox-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -830.66 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pa+4 = Pa+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 = Pb+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 = Pd+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 189.883 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Phthalat-2 = Phthalat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 = PuO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pyrophos-4 = Pyrophos-4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 = Ra+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -528.025 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Rb+ = Rb+ + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 = SO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sb(OH)3 = Sb(OH)3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -733.892 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Scn- = Scn- + log_k 0.000 #92GRE/FUG + delta_h 0.000 #kJ/mol + # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 = SeO4-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 = Sm+3 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -691.199 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 = Sn+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 = Sr+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Suberate-2 = Suberate-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Succinat-2 = Succinat-2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 = TcO(OH)2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -749.32 #kJ/mol + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 = Th+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 = UO2+2 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 = Zn+2 + log_k 0.000 #92GRE/FUG + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Zr+4 = Zr+4 + log_k 0.000 + delta_h 0.000 #kJ/mol + # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR + -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + + +1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 + log_k -60.375 #95SIL/BID + delta_h 401.958 #kJ/mol + # Enthalpy of formation: -354.624 #kJ/mol + -analytic 1.00448E+1 0E+0 -2.09957E+4 0E+0 0E+0 + +1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 + log_k -22.715 + delta_h 70.819 #kJ/mol + # Enthalpy of formation: -406 #kJ/mol #95SIL/BID + -analytic -1.03081E+1 0E+0 -3.6991E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ + log_k -15.380 + delta_h 104.337 #kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 #kJ/mol + -analytic 2.89903E+0 0E+0 -5.44989E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 + log_k -20.865 + delta_h 117.956 #kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 #kJ/mol + -analytic -2.00114E-1 0E+0 -6.16124E+3 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 + log_k -133.770 + delta_h 848.886 #kJ/mol + # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO + -analytic 1.49482E+1 0E+0 -4.43403E+4 0E+0 0E+0 + +4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 + log_k -18.760 #04CHI + delta_h 137.587 #kJ/mol + # Enthalpy of formation: -157.62 #kJ/mol + -analytic 5.34417E+0 0E+0 -7.18666E+3 0E+0 0E+0 + +5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 + log_k 9.135 + delta_h -85.176 #kJ/mol + # Enthalpy of formation: -240.5 #kJ/mol #04CHI + -analytic -5.78709E+0 0E+0 4.44902E+3 0E+0 0E+0 + +1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ + log_k -18.855 + delta_h 146.652 #kJ/mol + # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA + -analytic 6.8372E+0 0E+0 -7.66013E+3 0E+0 0E+0 + +1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 + log_k -27.465 + delta_h 217.611 #kJ/mol + # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL + -analytic 1.06587E+1 0E+0 -1.13666E+4 0E+0 0E+0 + +1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 + log_k 8.485 + delta_h -98.882 #kJ/mol + # Enthalpy of formation: -49 #kJ/mol #98CHI + -analytic -8.83827E+0 0E+0 5.16493E+3 0E+0 0E+0 + +1.000H2O - 0.500O2 = H2 + log_k -46.070 + delta_h 275.563 #kJ/mol + # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA + -analytic 2.20649E+0 0E+0 -1.43936E+4 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) + log_k -2.960 + delta_h 139.873 #kJ/mol + # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG + -analytic 2.15447E+1 0E+0 -7.30606E+3 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 - 2.000O2 = HS- + log_k -138.270 + delta_h 868.772 #kJ/mol + # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG + -analytic 1.39321E+1 0E+0 -4.53791E+4 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- + log_k -90.390 + delta_h 593.532 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 1.35922E+1 0E+0 -3.10023E+4 0E+0 0E+0 + +2.000Hg+2 + 1.000H2O - 2.000H+ - 0.500O2 = Hg2+2 + log_k -12.200 + delta_h 106.213 #kJ/mol + # Enthalpy of formation: 166.87 #kJ/mol #01LEM/FUG + -analytic 6.40769E+0 0E+0 -5.54788E+3 0E+0 0E+0 + +1.000I- + 1.500O2 = IO3- + log_k 17.410 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG + -analytic 1.741E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 + log_k -61.960 #95SIL/BID + delta_h 387.242 #kJ/mol + # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID + -analytic 5.88179E+0 0E+0 -2.0227E+4 0E+0 0E+0 + +1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 + log_k -17.795 + delta_h 168.720 #kJ/mol + # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG + -analytic 1.17633E+1 0E+0 -8.81282E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 + log_k -11.285 + delta_h -9.620 #kJ/mol + # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG + -analytic -1.29703E+1 0E+0 5.02461E+2 0E+0 0E+0 + +1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ + log_k -1.905 + delta_h 22.434 #kJ/mol + # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG + -analytic 2.02517E+0 0E+0 -1.17178E+3 0E+0 0E+0 + +- 4.000H+ - 4.000e- + 2.000H2O = O2 + log_k -85.980 #89COX/WAG + delta_h 559.526 #kJ/mol + # Enthalpy of formation: -12.134 #kJ/mol #01SCH/SHO + -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ + log_k 25.715 #85BAR/PAR, 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 + log_k -3.805 + delta_h 87.987 #kJ/mol + # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG + -analytic 1.16096E+1 0E+0 -4.59585E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 + log_k -4.045 + delta_h -61.547 #kJ/mol + # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG + -analytic -1.48275E+1 0E+0 3.21479E+3 0E+0 0E+0 + +1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ + log_k -5.675 + delta_h 51.791 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 #kJ/mol + -analytic 3.39829E+0 0E+0 -2.7052E+3 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 + log_k -133.400 + delta_h 856.296 #kJ/mol + # Enthalpy of formation: -652.286 #kJ/mol #04CHI + -analytic 1.66164E+1 0E+0 -4.47274E+4 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 + log_k -118.270 + delta_h 761.149 #kJ/mol + # Enthalpy of formation: -735.5 #kJ/mol #82WAG/EVA + -analytic 1.50774E+1 0E+0 -3.97575E+4 0E+0 0E+0 + +1.000SO4-2 - 0.500O2 = SO3-2 + log_k -46.610 + delta_h 272.213 #kJ/mol + # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR + -analytic 1.0796E+0 0E+0 -1.42187E+4 0E+0 0E+0 + +1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 + log_k 21.250 #99LOT/OCH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.125E+1 0E+0 0E+0 0E+0 0E+0 + +1.000SeO4-2 - 0.500O2 = SeO3-2 + log_k -14.950 #05OLI/NOL + delta_h 90.273 #kJ/mol + # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL + -analytic 8.65128E-1 0E+0 -4.71528E+3 0E+0 0E+0 + +1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 + log_k 30.010 #12GAM/GAJ; E°=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -301.645 #kJ/mol + # Enthalpy of formation: -31.499 #kJ/mol + -analytic -2.28359E+1 0E+0 1.5756E+4 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- + log_k 35.055 + delta_h -113.895 #kJ/mol + # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN + -analytic 1.51016E+1 0E+0 5.94912E+3 0E+0 0E+0 + +1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 + log_k -32.295 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.2295E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 + log_k -30.845 #92GRE/FUG + delta_h 241.982 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 #kJ/mol + -analytic 1.15483E+1 0E+0 -1.26396E+4 0E+0 0E+0 + +1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 + log_k -33.950 #92GRE/FUG + delta_h 135.903 #kJ/mol + # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG + -analytic -1.01409E+1 0E+0 -7.0987E+3 0E+0 0E+0 + +1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ + log_k -20.015 + delta_h 133.755 #kJ/mol + # Enthalpy of formation: -1025.127 #kJ/mol + -analytic 3.41775E+0 0E+0 -6.98647E+3 0E+0 0E+0 + + +2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 + log_k -6.270 #01LEM/FUG + delta_h 44.996 #kJ/mol + # Enthalpy of formation: -2248.13 #kJ/mol + -analytic 1.61295E+0 0E+0 -2.3503E+3 0E+0 0E+0 + +2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.870 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.840 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 + +3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ + log_k -17.120 #01LEM/FUG + delta_h 110.667 #kJ/mol + # Enthalpy of formation: -3900.682 #kJ/mol + -analytic 2.268E+0 0E+0 -5.78053E+3 0E+0 0E+0 + +2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 + log_k -7.500 #01LEM/FUG + delta_h 43.583 #kJ/mol + # Enthalpy of formation: -2172.149 #kJ/mol + -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 + +3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.020 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- + log_k -10.800 + delta_h 39.030 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.12 #kJ/mol + -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 + +2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 + log_k 51.700 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 + +11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.430 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.860 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.300 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.590 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 + +2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 + log_k -2.700 #92GRE/FUG + delta_h 14.354 #kJ/mol + # Enthalpy of formation: -2309.476 #kJ/mol + -analytic -1.85291E-1 0E+0 -7.49761E+2 0E+0 0E+0 + +2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 + log_k -5.620 #92GRE/FUG + delta_h 37.595 #kJ/mol + # Enthalpy of formation: -2572.065 #kJ/mol + -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 + +3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.660 #92GRE/FUG + delta_h 81.159 #kJ/mol + # Enthalpy of formation: -4361.23 #kJ/mol + -analytic 1.48784E+1 0E+0 -4.23922E+3 0E+0 0E+0 + +3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54.000 #92GRE/FUG + delta_h -62.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 #kJ/mol + -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 + +3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 + log_k -11.900 #92GRE/FUG + delta_h 84.264 #kJ/mol + # Enthalpy of formation: -4251.906 #kJ/mol + -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 + +3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ + log_k -15.550 #92GRE/FUG + delta_h 97.063 #kJ/mol + # Enthalpy of formation: -4389.086 #kJ/mol + -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 + +3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- + log_k -32.200 #92SAN/BRU + delta_h 229.868 #kJ/mol + # Enthalpy of formation: -4827.942 #kJ/mol + -analytic 8.07109E+0 0E+0 -1.20068E+4 0E+0 0E+0 + +4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ + log_k -21.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 + log_k 2.160 #97SVE/SHO + delta_h -28.044 #kJ/mol + # Enthalpy of formation: -1272.714 #kJ/mol + -analytic -2.75309E+0 0E+0 1.46484E+3 0E+0 0E+0 + +1.000Ag+ + 1.000HS- = Ag(HS) + log_k 14.050 #74NAU/RYZ in 91BAL/NOR + delta_h -78.826 #kJ/mol + # Enthalpy of formation: 10.664 #kJ/mol + -analytic 2.40298E-1 0E+0 4.11736E+3 0E+0 0E+0 + +1.000Ag+ + 2.000HS- = Ag(HS)2- + log_k 18.450 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 #kJ/mol + # Enthalpy of formation: -32.615 #kJ/mol + -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 + +1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) + log_k -12.000 #76BAE/MES + delta_h 47.178 #kJ/mol + # Enthalpy of formation: -132.862 #kJ/mol + -analytic -3.73478E+0 0E+0 -2.46427E+3 0E+0 0E+0 + +1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- + log_k -24.000 #76BAE/MES + delta_h 111.634 #kJ/mol + # Enthalpy of formation: -354.236 #kJ/mol + -analytic -4.44259E+0 0E+0 -5.83104E+3 0E+0 0E+0 + +1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -601.724 #kJ/mol + -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 + +1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.640 #72POU/RIG in 82HÖG + delta_h -94.450 #kJ/mol + # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA + -analytic -2.90691E+0 0E+0 4.93346E+3 0E+0 0E+0 + +1.000Ag+ + 1.000SO3-2 = Ag(SO3)- + log_k 5.210 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SO4-2 = Ag(SO4)- + log_k 1.380 + delta_h 4.646 #kJ/mol + # Enthalpy of formation: -798.904 #kJ/mol + -analytic 2.19394E+0 0E+0 -2.42677E+2 0E+0 0E+0 + +1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 + log_k 181.900 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.819E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- + log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ag+ + 1.000Br- = AgBr + log_k 4.240 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol + # Enthalpy of formation: -38.749 #kJ/mol + -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 + +1.000Ag+ + 2.000Br- = AgBr2- + log_k 7.280 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol + # Enthalpy of formation: -182.326 #kJ/mol + -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Br- = AgBr3-2 + log_k 8.710 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol + # Enthalpy of formation: -325.181 #kJ/mol + -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 + +1.000Ag+ + 1.000CO3-2 = AgCO3- + log_k 2.690 #97SVE/SHO + delta_h -22.832 #kJ/mol + # Enthalpy of formation: -592.272 #kJ/mol + -analytic -1.30999E+0 0E+0 1.1926E+3 0E+0 0E+0 + +1.000Ag+ + 1.000Cl- = AgCl + log_k 3.270 #91BAL/NOR + delta_h -17.099 #kJ/mol + # Enthalpy of formation: -78.389 #kJ/mol + -analytic 2.74388E-1 0E+0 8.93142E+2 0E+0 0E+0 + +1.000Ag+ + 2.000Cl- = AgCl2- + log_k 5.270 #91BAL/NOR + delta_h -28.752 #kJ/mol + # Enthalpy of formation: -257.122 #kJ/mol + -analytic 2.32873E-1 0E+0 1.50182E+3 0E+0 0E+0 + +1.000Ag+ + 3.000Cl- = AgCl3-2 + log_k 5.290 #91BAL/NOR + delta_h -29.163 #kJ/mol + # Enthalpy of formation: -424.613 #kJ/mol + -analytic 1.80869E-1 0E+0 1.52329E+3 0E+0 0E+0 + +1.000Ag+ + 4.000Cl- = AgCl4-3 + log_k 5.510 #91BAL/NOR + delta_h -26.094 #kJ/mol + # Enthalpy of formation: -588.624 #kJ/mol + -analytic 9.38534E-1 0E+0 1.36298E+3 0E+0 0E+0 + +1.000Ag+ + 1.000I- = AgI + log_k 6.580 #76SMI/MAR + delta_h -36.962 #kJ/mol + # Enthalpy of formation: 12.048 #kJ/mol + -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 + +1.000Ag+ + 2.000I- = AgI2- + log_k 11.700 #76SMI/MAR + delta_h -76.578 #kJ/mol + # Enthalpy of formation: -84.348 #kJ/mol + -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 + +1.000Ag+ + 3.000I- = AgI3-2 + log_k 13.280 + delta_h -114.911 #kJ/mol + # Enthalpy of formation: -179.461 #kJ/mol + -analytic -6.85151E+0 0E+0 6.00221E+3 0E+0 0E+0 + +1.000Ag+ + 1.000NO3- = AgNO3 + log_k -0.290 #91BAL/NOR, 68WAG + delta_h -0.740 #kJ/mol + # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA + -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 + +1.000Al+3 + 1.000Cit-3 = Al(Cit) + log_k 9.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 + log_k 10.190 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 + log_k 14.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Edta-4 = Al(Edta)- + log_k 19.080 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) + log_k 21.820 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ + log_k 15.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000IO3- = Al(IO3)+2 + log_k 2.460 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000IO3- = Al(IO3)2+ + log_k 4.300 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000Nta-3 = Al(Nta) + log_k 13.230 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 + log_k -0.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 + log_k 20.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- + log_k 8.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 + log_k -4.950 #95POK/HEL + delta_h 49.760 #kJ/mol + # Enthalpy of formation: -774.47 #kJ/mol + -analytic 3.76756E+0 0E+0 -2.59914E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 + log_k 2.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ + log_k -10.580 + delta_h 98.264 #kJ/mol + # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL + -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F + log_k -4.210 + delta_h 118.636 #kJ/mol + # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH + -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 + +1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- + log_k -1.990 + delta_h 134.839 #kJ/mol + # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH + -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 + +1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 + log_k -16.420 + delta_h 144.686 #kJ/mol + # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL + -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 + +1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- + log_k -22.870 + delta_h 180.881 #kJ/mol + # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL + -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 + +1.000Al+3 + 1.000Ox-2 = Al(Ox)+ + log_k 9.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 2.000Ox-2 = Al(Ox)2- + log_k 15.390 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000SO4-2 = Al(SO4)+ + log_k 3.170 #01TAG/SCH + delta_h 18.870 #kJ/mol + # Enthalpy of formation: -1428.87 #kJ/mol + -analytic 6.47588E+0 0E+0 -9.85647E+2 0E+0 0E+0 + +2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 + log_k -6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E+0 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 + log_k 16.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Al+3 + 1.000F- = AlF+2 + log_k 6.980 #01TAG/SCH + delta_h -0.346 #kJ/mol + # Enthalpy of formation: -874.096 #kJ/mol + -analytic 6.91938E+0 0E+0 1.80728E+1 0E+0 0E+0 + +1.000Al+3 + 2.000F- = AlF2+ + log_k 12.500 #01TAG/SCH + delta_h 0.420 #kJ/mol + # Enthalpy of formation: -1208.68 #kJ/mol + -analytic 1.25736E+1 0E+0 -2.19381E+1 0E+0 0E+0 + +1.000Al+3 + 3.000F- = AlF3 + log_k 16.550 #01TAG/SCH + delta_h 0.615 #kJ/mol + # Enthalpy of formation: -1543.835 #kJ/mol + -analytic 1.66577E+1 0E+0 -3.21236E+1 0E+0 0E+0 + +1.000Al+3 + 4.000F- = AlF4- + log_k 18.930 #01TAG/SCH + delta_h 0.823 #kJ/mol + # Enthalpy of formation: -1878.977 #kJ/mol + -analytic 1.90742E+1 0E+0 -4.29882E+1 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.380 #01TAG/SCH + delta_h 77.389 #kJ/mol + # Enthalpy of formation: -1922.205 #kJ/mol + -analytic 1.1178E+1 0E+0 -4.0423E+3 0E+0 0E+0 + +1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 + log_k 0.210 + delta_h 139.337 #kJ/mol + # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH + -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 + log_k 2.940 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ + log_k 5.070 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Acetate- = Am(Acetate)3 + log_k 6.540 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000CO3-2 = Am(CO3)+ + log_k 7.900 #recalculated from 03GUI/FAN + delta_h 158.156 #kJ/mol + # Enthalpy of formation: -1133.774 #kJ/mol + -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 + +1.000Am+3 + 2.000CO3-2 = Am(CO3)2- + log_k 12.600 #recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 + log_k 14.600 #Recalculated from 03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 + log_k 16.395 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6395E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Cit-3 = Am(Cit) + log_k 8.550 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 + log_k 13.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Edta-4 = Am(Edta)- + log_k 19.670 #05HUM/AND + delta_h -10.600 #kJ/mol + # Enthalpy of formation: -2332.1 #kJ/mol + -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 + +1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3.000 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 + log_k 13.430 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ + log_k 12.860 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- + log_k 23.520 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) + log_k 21.840 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ + log_k -1.740 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- + log_k -5.310 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000NO3- = Am(NO3)+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -821.75 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +1.000Am+3 + 1.000Nta-3 = Am(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 + log_k 22.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 + log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 #kJ/mol + # Enthalpy of formation: -824.119 #kJ/mol + -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ + log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 #kJ/mol + # Enthalpy of formation: -1044.656 #kJ/mol + -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 + log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 #kJ/mol + # Enthalpy of formation: -1244.065 #kJ/mol + -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- + log_k -19.700 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- + log_k -21.500 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Ox-2 = Am(Ox)+ + log_k 6.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 2.000Ox-2 = Am(Ox)2- + log_k 10.710 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 + log_k 13.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.430 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ + log_k 4.930 #In analogy with Cm + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Am+3 + 1.000SO4-2 = Am(SO4)+ + log_k 3.450 #12GRI/GAR1 + delta_h 15.493 #kJ/mol + # Enthalpy of formation: -1510.547 #kJ/mol + -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 + +1.000Am+3 + 2.000SO4-2 = Am(SO4)2- + log_k 4.570 #12GRI/GAR1 + delta_h 20.927 #kJ/mol + # Enthalpy of formation: -2414.453 #kJ/mol + -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 + +1.000Am+3 + 1.000Cl- = AmCl+2 + log_k 0.240 #97KÖN/FAN + delta_h 25.106 #kJ/mol + # Enthalpy of formation: -758.674 #kJ/mol + -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 + +1.000Am+3 + 2.000Cl- = AmCl2+ + log_k -0.740 #97KÖN/FAN + delta_h 40.568 #kJ/mol + # Enthalpy of formation: -910.292 #kJ/mol + -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 + +1.000Am+3 + 1.000F- = AmF+2 + log_k 3.400 #03GUI/FAN + delta_h 27.134 #kJ/mol + # Enthalpy of formation: -924.916 #kJ/mol + -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 + +1.000Am+3 + 2.000F- = AmF2+ + log_k 5.800 #95SIL/BID + delta_h 22.320 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 + +1.000Am+3 + 3.000F- = AmF3 + log_k 10.820 #69AZI/LYL + delta_h -12.119 #kJ/mol + # Enthalpy of formation: -1634.869 #kJ/mol + -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 + +1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.700 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.100 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- + log_k -23.600 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH + log_k -11.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 + log_k -7.760 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000H3(AsO3) = AsO3-3 + log_k -38.590 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 + log_k 9.240 + delta_h -13.514 #kJ/mol + # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG + -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 + +2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- + log_k 20.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 + log_k 21.900 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- + log_k 8.940 #77NOR/JEN + delta_h -39.078 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 #kJ/mol + -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 + +2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- + log_k 16.970 #77NOR/JEN + delta_h -38.702 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 #kJ/mol + -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- + log_k 23.010 #77NOR/JEN + delta_h -38.326 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 #kJ/mol + -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 + +4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- + log_k 29.620 #77NOR/JEN + delta_h 73.680 #kJ/mol #77NOR/JEN + # Enthalpy of formation: -1616.876 #kJ/mol + -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000CO3-2 = Ba(CO3) + log_k 2.710 #86BUS/PLU + delta_h 14.841 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 #kJ/mol + -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ + log_k 11.310 #86BUS/PLU + delta_h 8.560 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 #kJ/mol + -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000NO3- = Ba(NO3)+ + log_k -0.310 + delta_h 6.819 #kJ/mol + # Enthalpy of formation: -734.831 #kJ/mol + -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 + +1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ + log_k -13.470 #76BAE/MES + delta_h 87.395 #kJ/mol + # Enthalpy of formation: -733.235 #kJ/mol + -analytic 1.84092E+0 0E+0 -4.56495E+3 0E+0 0E+0 + +1.000Ba+2 + 1.000SO4-2 = Ba(SO4) + log_k 2.700 #76SMI/MAR + delta_h 7.367 #kJ/mol + # Enthalpy of formation: -1436.773 #kJ/mol + -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 + +1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ + log_k 1.490 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ba+2 + 1.000F- = BaF+ + log_k 0.400 + delta_h 6.697 #kJ/mol + # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO + -analytic 1.57326E+0 0E+0 -3.49808E+2 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO + log_k -31.390 + delta_h 262.373 #kJ/mol + # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA + -analytic 1.45757E+1 0E+0 -1.37047E+4 0E+0 0E+0 + +2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 + log_k 16.680 + delta_h -23.860 #kJ/mol + # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG + -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ + log_k 1.120 #95DER/DIG + delta_h -19.338 #kJ/mol + # Enthalpy of formation: -1048.348 #kJ/mol + -analytic -2.26787E+0 0E+0 1.01009E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) + log_k 2.190 #04MAR/SMI from 40TOP/DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- + log_k 5.770 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- + log_k 4.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -2062.92 #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 + log_k 12.690 #05HUM/AND + delta_h -22.200 #kJ/mol + # Enthalpy of formation: -2270 #kJ/mol + -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ + log_k 19.870 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ + log_k 12.670 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.410 #68CHU/MAR + delta_h 14.226 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 #kJ/mol + -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.830 #97SVE/SHO + delta_h 31.633 #kJ/mol + # Enthalpy of formation: -1972.561 #kJ/mol + -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) + log_k 13.900 #10MAR/ACC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ + log_k 11.430 #96BOU1 + delta_h -23.597 #kJ/mol + # Enthalpy of formation: -1241.827 #kJ/mol + -analytic 7.29599E+0 0E+0 1.23256E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) + log_k 9.280 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- + log_k 16.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ + log_k 1.730 #52SCH/LIN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ + log_k 1.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ + log_k 6.640 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 + log_k 23.630 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) + log_k -4.470 #68CHU/MAR + delta_h 17.407 #kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 #kJ/mol + -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ + log_k 6.420 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.800 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ + log_k 6.790 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000IO3- = Ca(IO3)+ + log_k 0.400 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) + log_k -10.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) + log_k 2.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 + log_k -0.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 + log_k -0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 + log_k -1.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 + log_k -2.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- + log_k 7.730 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) + log_k -10.400 #02TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ + log_k -12.780 #87GAR/PAR + delta_h 77.206 #kJ/mol + # Enthalpy of formation: -751.624 #kJ/mol + -analytic 7.45891E-1 0E+0 -4.03274E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Ox-2 = Ca(Ox) + log_k 3.190 #05HUM/AND + delta_h 6.807 #kJ/mol + # Enthalpy of formation: -1366.853 #kJ/mol + -analytic 4.38253E+0 0E+0 -3.55554E+2 0E+0 0E+0 + +1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 + log_k 4.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- + log_k -13.100 #68CHU/MAR + delta_h 31.170 #kJ/mol + # Enthalpy of formation: -1814.43 #kJ/mol + -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) + log_k 2.490 #85DAN/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) + log_k 1.900 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de Hatches3.0) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1191.5 #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000SO4-2 = Ca(SO4) + log_k 2.310 #53BEL/GEO + delta_h 4.292 #kJ/mol + # Enthalpy of formation: -1448.048 #kJ/mol + -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) + log_k 2.000 #05OLI/NOL + delta_h 1.475 #kJ/mol + # Enthalpy of formation: -1145.025 #kJ/mol + -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 + +1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.300 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) + log_k 2.340 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.200 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Ca+2 + 3.000CO3-2 + 1.000UO2+2 = Ca2UO2(CO3)3 + log_k 30.700 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.700 #07RAB/ALT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 + log_k -63.100 #08ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ + log_k 1.800 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000CO3-2 = CaCO3 + log_k 3.220 #96BOU1 + delta_h 14.830 #kJ/mol + # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 + -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + log_k 2.770 #00PER/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000F- = CaF+ + log_k 0.940 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 17.238 #kJ/mol + # Enthalpy of formation: -861.112 #kJ/mol + -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 + +1.000Ca+2 + 1.000I- = CaI+ + log_k 0.140 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 2.000I- = CaI2 + log_k -0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ + log_k -9.000 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 + log_k 27.180 #06DON/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000CO3-2 = Cd(CO3) + log_k 4.700 #91RAI/FEL1 + delta_h 4.299 #kJ/mol + # Enthalpy of formation: -746.851 #kJ/mol + -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 + log_k 6.500 #91RAI/FEL1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000Cn- = Cd(Cn)+ + log_k 5.300 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000Cn- = Cd(Cn)2 + log_k 10.340 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.034E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000Cn- = Cd(Cn)3- + log_k 14.810 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.481E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 + log_k 18.250 + delta_h -98.480 #kJ/mol + # Enthalpy of formation: 428.096 #kJ/mol + -analytic 9.9707E-1 0E+0 5.14396E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.800 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ + log_k 11.830 #93STI/PAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + log_k 14.430 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 + log_k 2.520 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 + log_k 4.870 + delta_h -27.965 #kJ/mol + # Enthalpy of formation: -266.225 #kJ/mol + -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 + +1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 + log_k 5.930 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 + log_k 7.300 + delta_h -49.714 #kJ/mol + # Enthalpy of formation: -450.314 #kJ/mol + -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000NO3- = Cd(NO3)+ + log_k 0.460 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 #kJ/mol + -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 + +1.000Cd+2 + 2.000NO3- = Cd(NO3)2 + log_k 0.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ + log_k -10.080 #81BAE/MES + delta_h 54.810 #kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 #kJ/mol + -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 + +1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 + log_k -20.900 #91RAI/FEL1 + delta_h 114.900 #kJ/mol + # Enthalpy of formation: -532.68 #kJ/mol + -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 + +1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- + log_k -33.300 #81BAE/MES + delta_h 156.416 #kJ/mol + # Enthalpy of formation: -776.994 #kJ/mol + -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 + +1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 + log_k -47.480 #91RAI/FEL1 + delta_h 229.571 #kJ/mol + # Enthalpy of formation: -989.669 #kJ/mol + -analytic -7.26095E+0 0E+0 -1.19913E+4 0E+0 0E+0 + +1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.700 #92CLE/DER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) + log_k 2.460 + delta_h 5.405 #kJ/mol + # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ + -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 + +1.000Cd+2 + 1.000SO4-2 = Cd(SO4) + log_k 2.370 #97MAR/SMI + delta_h 8.700 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 #kJ/mol + -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + log_k 3.440 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ + log_k 58.260 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 + log_k 115.370 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1537E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- + log_k 171.860 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7186E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 + log_k 228.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2867E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) + log_k 2.270 #05OLI/NOL + delta_h 8.300 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 #kJ/mol + -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 + +4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 + log_k -32.070 + delta_h 172.135 #kJ/mol + # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU + -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Br- = CdBr+ + log_k 2.160 + delta_h -7.959 #kJ/mol + # Enthalpy of formation: -205.289 #kJ/mol + -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Br- = CdBr2 + log_k 2.920 + delta_h -15.742 #kJ/mol + # Enthalpy of formation: -334.482 #kJ/mol + -analytic 1.62124E-1 0E+0 8.22261E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Br- = CdBr3- + log_k 3.190 + delta_h -28.845 #kJ/mol + # Enthalpy of formation: -468.995 #kJ/mol + -analytic -1.86342E+0 0E+0 1.50668E+3 0E+0 0E+0 + +1.000Cd+2 + 1.000Cl- = CdCl+ + log_k 1.970 #76BAE/MES + delta_h -5.520 #kJ/mol + # Enthalpy of formation: -248.52 #kJ/mol + -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000Cl- = CdCl2 + log_k 2.590 #76BAE/MES + delta_h -14.068 #kJ/mol + # Enthalpy of formation: -424.148 #kJ/mol + -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000Cl- = CdCl3- + log_k 2.400 #76BAE/MES + delta_h -25.804 #kJ/mol + # Enthalpy of formation: -602.964 #kJ/mol + -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + log_k 1.470 #76BAE/MES + delta_h -44.765 #kJ/mol + # Enthalpy of formation: -789.005 #kJ/mol + -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 + +1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 + log_k -2.380 #01AYA/MAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000HS- = CdHS+ + log_k 7.380 #99WAN/TES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cd+2 + 1.000I- = CdI+ + log_k 2.090 + delta_h -8.739 #kJ/mol + # Enthalpy of formation: -141.439 #kJ/mol + -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 + +1.000Cd+2 + 2.000I- = CdI2 + log_k 3.520 + delta_h -18.988 #kJ/mol + # Enthalpy of formation: -208.468 #kJ/mol + -analytic 1.9345E-1 0E+0 9.91811E+2 0E+0 0E+0 + +1.000Cd+2 + 3.000I- = CdI3- + log_k 4.640 + delta_h -38.647 #kJ/mol + # Enthalpy of formation: -284.907 #kJ/mol + -analytic -2.13065E+0 0E+0 2.01867E+3 0E+0 0E+0 + +1.000Cd+2 + 4.000I- = CdI4-2 + log_k 5.480 + delta_h -75.609 #kJ/mol + # Enthalpy of formation: -378.649 #kJ/mol + -analytic -7.76611E+0 0E+0 3.94933E+3 0E+0 0E+0 + +2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 + log_k -4.220 + delta_h 30.997 #kJ/mol + # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA + -analytic 1.21043E+0 0E+0 -1.61908E+3 0E+0 0E+0 + +1.000Cl- + 2.000O2 = ClO4- + log_k -16.130 + delta_h 63.248 #kJ/mol + # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG + -analytic -5.04944E+0 0E+0 -3.30367E+3 0E+0 0E+0 + +1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 + log_k 3.010 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ + log_k 4.960 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 + log_k 6.300 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- + log_k 12.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 + log_k 14.600 #06DUR/CER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.400 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ + log_k -1.700 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- + log_k -5.210 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 + log_k -7.200 #03GUI/FAN + delta_h 79.365 #kJ/mol + # Enthalpy of formation: -821.465 #kJ/mol + -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ + log_k -15.100 #03GUI/FAN + delta_h 144.956 #kJ/mol + # Enthalpy of formation: -1041.704 #kJ/mol + -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 + log_k -26.200 #03GUI/FAN + delta_h 231.675 #kJ/mol + # Enthalpy of formation: -1240.815 #kJ/mol + -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- + log_k -40.700 #07NEC/ALT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ + log_k 6.480 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- + log_k 10.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 + +3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 + log_k 12.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 + log_k -19.230 #estimated by corrlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ + log_k 4.930 #11GRI/COL3 from 95PAN/KLE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- + log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 20.880 #kJ/mol + # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln + -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 + +1.000CO3-2 + 1.000Cm+3 = CmCO3+ + log_k 7.900 #06DUR/CER + delta_h 153.982 #kJ/mol + # Enthalpy of formation: -1136.248 #kJ/mol + -analytic 3.48764E+1 0E+0 -8.04303E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cm+3 = CmCl+2 + log_k 0.240 #03GUI/FAN, same as Am + delta_h 22.512 #kJ/mol + # Enthalpy of formation: -759.568 #kJ/mol + -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cm+3 = CmCl2+ + log_k -0.740 #03GUI/FAN, same as Am + delta_h 41.165 #kJ/mol + # Enthalpy of formation: -907.995 #kJ/mol + -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 + +1.000F- + 1.000Cm+3 = CmF+2 + log_k 3.400 #03GUI/FAN, same as Am + delta_h 25.613 #kJ/mol + # Enthalpy of formation: -924.737 #kJ/mol + -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 + +2.000F- + 1.000Cm+3 = CmF2+ + log_k 5.800 #03GUI/FAN, same as Am + delta_h 20.620 #kJ/mol + # Enthalpy of formation: -1265.08 #kJ/mol + -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 + +3.000F- + 1.000Cm+3 = CmF3 + log_k 11.180 #69AZI/LYL + delta_h -15.485 #kJ/mol + # Enthalpy of formation: -1636.535 #kJ/mol + -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 + log_k 13.430 #03GUI/FAN, same as Am + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Cm+3 = CmNO3+2 + log_k 1.330 #95SIL/BID + delta_h 1.800 #kJ/mol #09SKE/PAN + # Enthalpy of formation: -819.926 #kJ/mol + -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 + log_k -7.660 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Cm+3 = CmSO4+ + log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. + delta_h 15.640 #kJ/mol + # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln + -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 2.000HS- = Co(HS)2 + log_k 8.770 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ + log_k -9.230 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol + # Enthalpy of formation: -297.468 #kJ/mol + -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 + +1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 + log_k -18.600 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol + # Enthalpy of formation: -523.553 #kJ/mol + -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 + +1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- + log_k -31.700 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol + # Enthalpy of formation: -754.792 #kJ/mol + -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 + +1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 + log_k -46.420 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol + # Enthalpy of formation: -986.436 #kJ/mol + -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ + log_k 57.520 #75SAT/SAH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.752E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SeO4-2 = Co(SeO4) + log_k 2.700 #05OLI/NOL + delta_h -3.654 #kJ/mol + # Enthalpy of formation: -664.754 #kJ/mol + -analytic 2.05985E+0 0E+0 1.90861E+2 0E+0 0E+0 + +2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 + log_k -9.830 #98PLY/ZHA1 + delta_h 30.030 #kJ/mol + # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 + -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 + +4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 + log_k -29.880 #98PLY/ZHA1 + delta_h 149.720 #kJ/mol + # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 + -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 + +1.000Co+2 + 1.000CO3-2 = CoCO3 + log_k 4.230 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000Cl- = CoCl+ + log_k 0.570 #81TUR/WHI + delta_h -2.180 #kJ/mol + # Enthalpy of formation: -226.859 #kJ/mol + -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 + +1.000Co+2 + 2.000Cl- = CoCl2 + log_k 0.020 #06BLA/IGN + delta_h 4.074 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -387.686 #kJ/mol + -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 + +1.000Co+2 + 3.000Cl- = CoCl3- + log_k -1.710 #06BLA/IGN + delta_h 6.688 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -552.152 #kJ/mol + -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 + +1.000Co+2 + 4.000Cl- = CoCl4-2 + log_k -2.090 #06BLA/IGN + delta_h 22.570 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -703.35 #kJ/mol + -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 + +1.000Co+2 + 1.000F- = CoF+ + log_k 1.500 #97MAR/SMI + delta_h -0.631 #kJ/mol + # Enthalpy of formation: -393.581 #kJ/mol + -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 + +1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ + log_k 12.220 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 + log_k -4.150 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000HS- = CoHS+ + log_k 5.670 #66KHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + log_k 2.050 #51DEN/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Co+2 + 1.000SO4-2 = CoSO4 + log_k 2.300 #97MAR/SMI + delta_h 2.092 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 #kJ/mol + -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 + +1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.560 #66LAH/ADI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ + log_k 2.250 #76ALE/MAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cr+3 + 2.000CO3-2 + 1.000H2O - 1.000H+ = Cr(OH)(CO3)2-2 + log_k 9.730 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ + log_k -5.300 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol + # Enthalpy of formation: -413.123 #kJ/mol + -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 + log_k -3.420 #04RAI/MOO + delta_h 37.165 #kJ/mol + # Enthalpy of formation: -489.164 #kJ/mol + -analytic 3.09102E+0 0E+0 -1.94126E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ + log_k -8.900 #11GRI/COL4 + delta_h 93.201 #kJ/mol + # Enthalpy of formation: -718.958 #kJ/mol + -analytic 7.42809E+0 0E+0 -4.86822E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 + log_k -14.340 #04RAI/MOO + delta_h 143.689 #kJ/mol + # Enthalpy of formation: -954.3 #kJ/mol + -analytic 1.08332E+1 0E+0 -7.50539E+3 0E+0 0E+0 + +- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- + log_k -11.560 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O - 3.000H+ = Cr(OH)3(H2PO4)2-2 + log_k -10.860 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 + log_k -19.580 #04RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.240 #98ZIE/JON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cr+3 + 1.000CO3-2 + 4.000H2O - 4.000H+ = Cr(OH)4(CO3)-3 + log_k -25.690 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.760 #98ZIE/JON + delta_h 14.000 #kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.04 #kJ/mol + -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 + +- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- + log_k -25.860 #04RAI/MOO + delta_h 193.604 #kJ/mol + # Enthalpy of formation: -1190.214 #kJ/mol + -analytic 8.05792E+0 0E+0 -1.01126E+4 0E+0 0E+0 + +1.000Cr+3 + 1.000CO3-2 + 1.000H2O - 1.000H+ = Cr(OH)CO3 + log_k 4.000 #07RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + log_k -5.730 + delta_h 32.720 #kJ/mol + # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP + -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 + +- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + log_k -4.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 + log_k 14.750 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol + # Enthalpy of formation: -1475.923 #kJ/mol + -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 + +- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + log_k -7.600 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Cr+3 = CrBr+2 + log_k -0.620 + delta_h 22.600 #kJ/mol + # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP + -analytic 3.33934E+0 0E+0 -1.18048E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+2 = CrCl+ + log_k 5.600 #91ALL/BRO + delta_h -20.200 #kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.9 #kJ/mol + -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 + +1.000Cl- + 1.000Cr+3 = CrCl+2 + log_k 0.620 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 #kJ/mol + -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +2.000Cl- + 1.000Cr+3 = CrCl2+ + log_k -0.710 #64SIL/MAR + delta_h 20.920 #kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 #kJ/mol + -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000F- + 1.000Cr+3 = CrF+2 + log_k 5.210 #81TUR/WHI + delta_h -2.510 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 #kJ/mol + -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 + +2.000F- + 1.000Cr+3 = CrF2+ + log_k 9.310 #81TUR/WHI + delta_h -0.418 #kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 #kJ/mol + -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 + +3.000F- + 1.000Cr+3 = CrF3 + log_k 11.910 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- + log_k 8.080 + delta_h 5.500 #kJ/mol + # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP + -analytic 9.04356E+0 0E+0 -2.87285E+2 0E+0 0E+0 + +1.000SO4-2 + 1.000Cr+3 = CrSO4+ + log_k 4.610 #81TUR/WHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 + log_k 0.980 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 + log_k 0.850 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) + log_k -15.640 + delta_h 65.736 #kJ/mol + # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 + -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 + +1.000Cs+ + 1.000Br- = CsBr + log_k 0.090 + delta_h 5.922 #kJ/mol + # Enthalpy of formation: -373.488 #kJ/mol + -analytic 1.12749E+0 0E+0 -3.09327E+2 0E+0 0E+0 + +1.000Cs+ + 1.000Cl- = CsCl + log_k -0.090 + delta_h 7.523 #kJ/mol + # Enthalpy of formation: -417.557 #kJ/mol + -analytic 1.22797E+0 0E+0 -3.92953E+2 0E+0 0E+0 + +1.000Cs+ + 1.000F- = CsF + log_k -0.380 + delta_h 2.446 #kJ/mol + # Enthalpy of formation: -590.904 #kJ/mol + -analytic 4.85202E-2 0E+0 -1.27763E+2 0E+0 0E+0 + +1.000Cs+ + 1.000I- = CsI + log_k 1.050 + delta_h -0.055 #kJ/mol + # Enthalpy of formation: -314.835 #kJ/mol + -analytic 1.04036E+0 0E+0 2.87285E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.130 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.450 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.170 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) + log_k 2.200 #Upper value suggested in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 + log_k 2.900 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ + log_k 4.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 + log_k 5.600 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ + log_k 7.900 #95SPA/BRU + delta_h 167.549 #kJ/mol + # Enthalpy of formation: -1113.013 #kJ/mol + -analytic 3.72533E+1 0E+0 -8.75168E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- + log_k 12.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.400 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.510 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ + log_k 5.430 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- + log_k 7.780 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 + log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 + log_k -7.800 #95SPA/BRU + delta_h 79.824 #kJ/mol + # Enthalpy of formation: -811.337 #kJ/mol + -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 144.521 #kJ/mol + # Enthalpy of formation: -1032.471 #kJ/mol + -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 + +1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.860 #kJ/mol + # Enthalpy of formation: -1235.961 #kJ/mol + -analytic 1.35441E+1 0E+0 -1.18497E+4 0E+0 0E+0 + +1.000HIsa- + 1.000Eu+3 + 3.000H2O - 3.000H+ = Eu(OH)3(HIsa)- + log_k -20.900 #05TIT/WIE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 296.791 #kJ/mol + # Enthalpy of formation: -1451.86 #kJ/mol + -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 + +1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ + log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- + log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 + log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) + log_k -7.360 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ + log_k 4.960 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- + log_k 7.340 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 15.577 #kJ/mol + # Enthalpy of formation: -1499.094 #kJ/mol + -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 27.787 #kJ/mol + # Enthalpy of formation: -2396.224 #kJ/mol + -analytic 1.00681E+1 0E+0 -1.45141E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ + log_k 4.360 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- + log_k 6.500 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Eu+3 + 1.000Br- = EuBr+2 + log_k 0.250 #95SPA/BRU + delta_h 16.223 #kJ/mol + # Enthalpy of formation: -710.518 #kJ/mol + -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 + +1.000Eu+3 + 2.000Br- = EuBr2+ + log_k -0.090 #95SPA/BRU + delta_h 26.498 #kJ/mol + # Enthalpy of formation: -821.653 #kJ/mol + -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000Cl- = EuCl+2 + log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 #kJ/mol + # Enthalpy of formation: -750.482 #kJ/mol + -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000Cl- = EuCl2+ + log_k -0.050 #95SPA/BRU + delta_h 35.334 #kJ/mol + # Enthalpy of formation: -904.158 #kJ/mol + -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 + +1.000Eu+3 + 1.000F- = EuF+2 + log_k 4.330 #07LUO/BYR + delta_h 24.956 #kJ/mol + # Enthalpy of formation: -915.725 #kJ/mol + -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 + +1.000Eu+3 + 2.000F- = EuF2+ + log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 #kJ/mol + # Enthalpy of formation: -1254.548 #kJ/mol + -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 + +1.000Eu+3 + 3.000F- = EuF3 + log_k 10.600 #95SPA/BRU + delta_h -8.343 #kJ/mol + # Enthalpy of formation: -1619.724 #kJ/mol + -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 + +1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.580 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.540 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000CO3-2 = Fe(CO3) + log_k 5.690 #99CHI3 + delta_h -5.764 #kJ/mol + # Enthalpy of formation: -770.994 #kJ/mol + -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 + +1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 + log_k 7.450 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 + log_k 24.240 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cit-3 = Fe(Cit) + log_k 12.650 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- + log_k 10.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- + log_k 6.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.440 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 + log_k 18.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 + log_k 43.600 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 + log_k 35.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- + log_k 27.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 + log_k 16.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ + log_k 24.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.690 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.420 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.360 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) + log_k 10.020 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ + log_k 13.560 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- + log_k 24.920 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) + log_k 29.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- + log_k 18.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) + log_k 12.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 + log_k 9.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) + log_k -3.610 #USGS original + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.630 #96BOU4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000HS- = Fe(HS)+ + log_k 4.340 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + log_k 6.450 #04CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ + log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.350 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 + log_k 1.300 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 + log_k 2.100 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 + log_k 3.600 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 + log_k 0.950 #HATCHES 8.0 1996 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Nta-3 = Fe(Nta) + log_k 18.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- + log_k 10.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 + log_k 27.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 + log_k 13.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 + log_k 1.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 + log_k 20.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 + log_k 6.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- + log_k 14.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 + log_k -0.120 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ + log_k -9.500 #76BAE/MES in 99CHI3 + delta_h 55.304 #kJ/mol + # Enthalpy of formation: -320.526 #kJ/mol + -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 + log_k -2.190 #76BAE/MES in 98CHI + delta_h 43.514 #kJ/mol + # Enthalpy of formation: -291.316 #kJ/mol + -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 + log_k -20.600 #76BAE/MES in 99CHI3 + delta_h 119.662 #kJ/mol + # Enthalpy of formation: -541.998 #kJ/mol + -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.060 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 + log_k 6.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ + log_k -5.670 #76BAE/MES in 98CHI + delta_h 71.546 #kJ/mol + # Enthalpy of formation: -549.114 #kJ/mol + -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 + log_k -12.560 #91PEA/BER in 98CHI + delta_h 103.764 #kJ/mol + # Enthalpy of formation: -802.726 #kJ/mol + -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 + +1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- + log_k -31.900 #76BAE/MES in 99CHI3 + delta_h 138.072 #kJ/mol + # Enthalpy of formation: -809.418 #kJ/mol + -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 + +1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- + log_k -21.600 #76BAE/MES in 98CHI + delta_h 133.471 #kJ/mol + # Enthalpy of formation: -1058.849 #kJ/mol + -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 + +1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 + log_k -46.000 #76BAE/MES in 99CHI3 + delta_h 158.797 #kJ/mol + # Enthalpy of formation: -1074.523 #kJ/mol + -analytic -1.818E+1 0E+0 -8.29453E+3 0E+0 0E+0 + +1.000Fe+2 + 1.000Ox-2 = Fe(Ox) + log_k 4.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ + log_k 9.530 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- + log_k 15.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 + log_k 6.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 + log_k 20.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 + log_k 5.220 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SO4-2 = Fe(SO4) + log_k 2.200 #91PEA/BER in 98CHI + delta_h 13.514 #kJ/mol + # Enthalpy of formation: -985.826 #kJ/mol + -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ + log_k 4.100 #95BOU in 98CHI + delta_h 16.359 #kJ/mol + # Enthalpy of formation: -941.981 #kJ/mol + -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- + log_k 5.400 #91PEA/BER in 98CHI + delta_h 19.248 #kJ/mol + # Enthalpy of formation: -1848.432 #kJ/mol + -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ + log_k 11.150 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) + log_k 2.710 #01SEB/POT2 + delta_h -12.601 #kJ/mol + # Enthalpy of formation: -706.101 #kJ/mol + -analytic 5.02403E-1 0E+0 6.58195E+2 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 45.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.5E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 68.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.8E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 + log_k -2.950 #91PEA/BER in 98CHI + delta_h 56.484 #kJ/mol + # Enthalpy of formation: -613.175 #kJ/mol + -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 + +3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 + log_k -6.300 #76BAE/MES in 98CHI + delta_h 59.831 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.18193E+0 0E+0 -3.12519E+3 0E+0 0E+0 + +1.000Fe+3 + 1.000Br- = FeBr+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Br- = FeBr2+ + log_k 0.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH + log_k 10.760 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- + log_k -4.030 #98KIN in 99CHI3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000Cl- = FeCl+ + log_k 0.140 #91PEA/BER in 98CHI + delta_h -0.078 #kJ/mol + # Enthalpy of formation: -257.158 #kJ/mol + -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Cl- = FeCl+2 + log_k 1.400 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 2.000Cl- = FeCl2 + log_k -0.520 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 2.000Cl- = FeCl2+ + log_k 2.100 #95BOU in 98CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 3.000Cl- = FeCl3 + log_k 1.130 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 3.000Cl- = FeCl3- + log_k 1.020 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 4.000Cl- = FeCl4- + log_k -0.790 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ + log_k 7.800 #96BAR/PAL + delta_h 19.100 #kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 #kJ/mol + -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 + +1.000Fe+2 + 1.000F- = FeF+ + log_k 1.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000F- = FeF+2 + log_k 6.130 #92PEA/BER in 98CHI + delta_h 11.297 #kJ/mol + # Enthalpy of formation: -373.053 #kJ/mol + -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 + +1.000Fe+3 + 2.000F- = FeF2+ + log_k 10.800 #92PEA/BER in 98CHI + delta_h 19.665 #kJ/mol + # Enthalpy of formation: -700.035 #kJ/mol + -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 + +1.000Fe+3 + 3.000F- = FeF3 + log_k 14.000 #92PEA/BER in 98CHI + delta_h 22.595 #kJ/mol + # Enthalpy of formation: -1032.455 #kJ/mol + -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 + +1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ + log_k 11.770 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 + log_k 4.470 #90NOR/PLU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000I- = FeI+2 + log_k 2.100 #96BOU2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ + log_k 3.900 #82SCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Fe+3 + 1.000Scn- = FeScn+2 + log_k 3.100 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Adipate-2 = H(Adipate)- + log_k 5.450 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 + log_k -23.620 #79IVA/VOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000AsO4-3 = H(AsO4)-2 + log_k 11.600 + delta_h -18.200 #kJ/mol + # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG + -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 + +1.000H+ + 1.000Cit-3 = H(Cit)-2 + log_k 6.360 #05HUM/AND + delta_h 3.300 #kJ/mol + # Enthalpy of formation: -1516.62 #kJ/mol + -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 + +1.000H+ + 1.000Edta-4 = H(Edta)-3 + log_k 11.240 #05HUM/AND + delta_h -19.800 #kJ/mol + # Enthalpy of formation: -1724.6 #kJ/mol + -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 + +1.000H+ + 1.000Malonate-2 = H(Malonate)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Nta-3 = H(Nta)-2 + log_k 10.280 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ox-2 = H(Ox)- + log_k 4.250 #05HUM/AND + delta_h 7.300 #kJ/mol + # Enthalpy of formation: -823.36 #kJ/mol + -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 + +1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O3-2 = H(S2O3)- + log_k 1.720 #04CHI + delta_h 8.253 #kJ/mol + # Enthalpy of formation: -644.033 #kJ/mol + -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 + +1.000H+ + 1.000SO3-2 = H(SO3)- + log_k 7.170 #85GOL/PAR + delta_h 3.668 #kJ/mol + # Enthalpy of formation: -627.392 #kJ/mol + -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 = H(SO4)- + log_k 1.980 + delta_h 22.440 #kJ/mol + # Enthalpy of formation: -886.9 #kJ/mol + -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 + +1.000H+ + 1.000SeO3-2 = H(SeO3)- + log_k 8.360 #05OLI/NOL + delta_h -5.170 #kJ/mol + # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL + -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 + +1.000H+ + 1.000SeO4-2 = H(SeO4)- + log_k 1.750 #05OLI/NOL + delta_h 20.800 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 #kJ/mol + -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 + +1.000H+ + 1.000Suberate-2 = H(Suberate)- + log_k 5.400 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Succinat-2 = H(Succinat)- + log_k 5.710 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Adipate-2 = H2(Adipate) + log_k 9.890 #04MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- + log_k -9.220 + delta_h 27.410 #kJ/mol + # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG + -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 + +2.000H+ + 1.000AsO4-3 = H2(AsO4)- + log_k 18.370 + delta_h -21.420 #kJ/mol + # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG + -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 + +2.000H+ + 1.000Cit-3 = H2(Cit)- + log_k 11.140 #05HUM/AND + delta_h 0.900 #kJ/mol + # Enthalpy of formation: -1519.02 #kJ/mol + -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 + +2.000H+ + 1.000Edta-4 = H2(Edta)-2 + log_k 18.040 #05HUM/AND + delta_h -35.000 #kJ/mol + # Enthalpy of formation: -1739.8 #kJ/mol + -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 + +2.000H+ + 1.000Malonate-2 = H2(Malonate) + log_k 8.670 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nta-3 = H2(Nta)- + log_k 13.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Ox-2 = H2(Ox) + log_k 5.650 #05HUM/AND + delta_h 10.600 #kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 #kJ/mol + -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 + +2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.050 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000S2O3-2 = H2(S2O3) + log_k 2.320 #04CHI + delta_h 22.917 #kJ/mol + # Enthalpy of formation: -629.369 #kJ/mol + -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 + +2.000H+ + 1.000SO3-2 = H2(SO3) + log_k 9.030 #85GOL/PAR + delta_h 21.453 #kJ/mol + # Enthalpy of formation: -609.607 #kJ/mol + -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 + +2.000H+ + 1.000SeO3-2 = H2(SeO3) + log_k 11.000 #05OLI/NOL + delta_h 1.840 #kJ/mol + # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL + -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 + +- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.140 #92GRE/FUG + delta_h 75.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 #kJ/mol + -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 + +2.000H+ + 1.000Suberate-2 = H2(Suberate) + log_k 9.920 #31GAN/ING + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Succinat-2 = H2(Succinat) + log_k 9.950 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000CrO4-2 = H2CrO4 + log_k 6.320 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol + # Enthalpy of formation: -839.404 #kJ/mol + -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 + +2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- + log_k 9.020 + delta_h -51.490 #kJ/mol + # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL + -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 + +1.000H+ + 1.000HGlu- = H2Glu + log_k 3.900 #98ZUB/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HIsa- = H2Isa + log_k 4.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000MoO4-2 = H2MoO4 + log_k 8.150 #68SAS/SIL, 64AVE/ANA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Phthalat-2 = H2Phthalat + log_k 8.320 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000HS- = H2S + log_k 6.990 + delta_h -22.300 #kJ/mol + # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG + -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 + +2.000H+ + 1.000S2O4-2 = H2S2O4 + log_k 2.800 #04CHI + delta_h 20.207 #kJ/mol + # Enthalpy of formation: -733.293 #kJ/mol + -analytic 6.34011E+0 0E+0 -1.05548E+3 0E+0 0E+0 + +1.000H+ + 1.000HSe- = H2Se + log_k 3.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL + -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000AsO4-3 = H3(AsO4) + log_k 20.630 + delta_h -14.360 #kJ/mol + # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG + -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 + +3.000H+ + 1.000Cit-3 = H3(Cit) + log_k 14.270 #05HUM/AND + delta_h -3.600 #kJ/mol + # Enthalpy of formation: -1523.52 #kJ/mol + -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 + +3.000H+ + 1.000Edta-4 = H3(Edta)- + log_k 21.190 #05HUM/AND + delta_h -27.900 #kJ/mol + # Enthalpy of formation: -1732.7 #kJ/mol + -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 + +3.000H+ + 1.000Nta-3 = H3(Nta) + log_k 15.330 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- = H3(PO4) + log_k 2.140 #92GRE/FUG + delta_h 8.480 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 #kJ/mol + -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 + +3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- + log_k -9.840 #06BLA/PIA + delta_h 29.363 #kJ/mol + # Enthalpy of formation: -1431.831 #kJ/mol + -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 + +4.000H+ + 1.000Edta-4 = H4(Edta) + log_k 23.420 #05HUM/AND + delta_h -26.000 #kJ/mol + # Enthalpy of formation: -1730.8 #kJ/mol + -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 + +4.000H+ + 1.000Nta-3 = H4(Nta)+ + log_k 16.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.300 #92GRE/FUG + delta_h 6.684 #kJ/mol + # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG + -analytic 2.0471E+1 0E+0 -3.49129E+2 0E+0 0E+0 + +5.000H+ + 1.000Edta-4 = H5(Edta)+ + log_k 24.720 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 + +6.000H+ + 1.000Edta-4 = H6(Edta)+2 + log_k 24.220 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Acetate- = HAcetate + log_k 4.760 + delta_h 0.250 #kJ/mol + # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA + -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 + +1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- + log_k 9.170 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000CO3-2 = HCO3- + log_k 10.330 + delta_h -14.700 #kJ/mol + # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG + -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 + +1.000H+ + 1.000Cl- = HCl + log_k -0.710 #97TAG/ZOT + delta_h -12.298 #kJ/mol + # Enthalpy of formation: -179.378 #kJ/mol + -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 + +1.000H+ + 1.000CrO4-2 = HCrO4- + log_k 6.520 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol + # Enthalpy of formation: -872.984 #kJ/mol + -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 + +1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 + log_k 6.370 + delta_h -36.390 #kJ/mol + # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP + -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 + +1.000H+ + 1.000MoO4-2 = HMoO4- + log_k 4.110 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 #kJ/mol + -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 + +- 1.000H+ + 1.000H2(PO4)- = HPO4-2 + log_k -7.210 + delta_h 3.600 #kJ/mol + # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG + -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 + +1.000H+ + 1.000Phthalat-2 = HPhthalat- + log_k 5.340 #10RIC/SAB1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000S2O4-2 = HS2O4- + log_k 2.500 #04CHI + delta_h 3.834 #kJ/mol + # Enthalpy of formation: -749.666 #kJ/mol + -analytic 3.17169E+0 0E+0 -2.00263E+2 0E+0 0E+0 + +1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- + log_k -17.220 + delta_h 139.777 #kJ/mol + # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL + -analytic 7.26784E+0 0E+0 -7.30105E+3 0E+0 0E+0 + +4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 + log_k 42.900 #analogy with Zr + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 + log_k 2.490 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 + log_k -0.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 + log_k -11.200 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- + log_k -20.300 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 + log_k -32.800 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 + log_k 10.110 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Hf+4 = HfBr+3 + log_k 0.380 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Cl- + 1.000Hf+4 = HfCl+3 + log_k 2.200 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Hf+4 = HfCl2+2 + log_k 2.050 #65DES/KHO and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Hf+4 = HfF+3 + log_k 9.290 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 + +2.000F- + 1.000Hf+4 = HfF2+2 + log_k 17.850 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +3.000F- + 1.000Hf+4 = HfF3+ + log_k 25.080 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 + +4.000F- + 1.000Hf+4 = HfF4 + log_k 31.410 #05SAW/THA and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 1.000Hf+4 = HfI+3 + log_k 0.020 #67HAL/POH recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Hf+4 = HfNO3+3 + log_k 1.850 #65DES/KHO 69HAL/SMO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Hf+4 = HfSO4+2 + log_k 6.060 #65DES/KHO recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Hg(SeCn)2 + log_k 134.330 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3433E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Hg(SeCn)3- + log_k 194.850 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9485E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Hg(SeCn)4-2 + log_k 253.370 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5337E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 + 2.000SeO3-2 = Hg(SeO3)2-2 + log_k 14.850 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.485E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 - 1.000H+ + 1.000HSe- = HgSe + log_k 37.590 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.759E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Hg+2 - 2.000H+ + 2.000HSe- = HgSe2-2 + log_k 32.630 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.263E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ + log_k 8.000 #95SPA/BRU + delta_h 168.562 #kJ/mol + # Enthalpy of formation: -1213.71 #kJ/mol + -analytic 3.75308E+1 0E+0 -8.80459E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- + log_k 13.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.300 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 + log_k 12.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.410 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.520 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 + log_k 0.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 79.900 #kJ/mol + # Enthalpy of formation: -912.972 #kJ/mol + -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 143.846 #kJ/mol + # Enthalpy of formation: -1134.856 #kJ/mol + -analytic 9.5007E+0 0E+0 -7.51359E+3 0E+0 0E+0 + +- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 226.067 #kJ/mol + # Enthalpy of formation: -1338.465 #kJ/mol + -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 295.822 #kJ/mol + # Enthalpy of formation: -1554.54 #kJ/mol + -analytic 1.11257E+1 0E+0 -1.54518E+4 0E+0 0E+0 + +- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) + log_k -6.960 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.820 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ + log_k 3.400 #95SPA/BRU + delta_h 15.387 #kJ/mol + # Enthalpy of formation: -1600.995 #kJ/mol + -analytic 6.09568E+0 0E+0 -8.03718E+2 0E+0 0E+0 + +1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- + log_k 4.900 #95SPA/BRU + delta_h 23.670 #kJ/mol + # Enthalpy of formation: -2502.052 #kJ/mol + -analytic 9.0468E+0 0E+0 -1.23637E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000Cl- = HoCl+2 + log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 #kJ/mol + # Enthalpy of formation: -852.109 #kJ/mol + -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000Cl- = HoCl2+ + log_k -0.290 #81TUR/WHI + delta_h 36.300 #kJ/mol + # Enthalpy of formation: -1004.902 #kJ/mol + -analytic 6.06948E+0 0E+0 -1.89608E+3 0E+0 0E+0 + +1.000Ho+3 + 1.000F- = HoF+2 + log_k 4.330 #07LUO/BYR + delta_h 25.761 #kJ/mol + # Enthalpy of formation: -1016.631 #kJ/mol + -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 + +1.000Ho+3 + 2.000F- = HoF2+ + log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.110 #kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 #kJ/mol + -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- + log_k 24.820 + delta_h -160.886 #kJ/mol + # Enthalpy of formation: -51.463 #kJ/mol + -analytic -3.36598E+0 0E+0 8.40365E+3 0E+0 0E+0 + +2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- + log_k 16.190 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.619E+1 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 0.500O2 = IO- + log_k -1.010 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000I- + 2.000O2 = IO4- + log_k 6.980 + delta_h -70.413 #kJ/mol + # Enthalpy of formation: -151.461 #kJ/mol + -analytic -5.35581E+0 0E+0 3.67792E+3 0E+0 0E+0 + +1.000K+ + 1.000Edta-4 = K(Edta)-3 + log_k 1.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- + log_k -6.400 #97MAR/SMI + delta_h 31.589 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 #kJ/mol + -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 + +1.000K+ + 1.000IO3- = K(IO3) + log_k 0.020 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Nta-3 = K(Nta)-2 + log_k 1.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.100 #76MAR/SMI + delta_h 7.113 #kJ/mol #76MAR/SMI + # Enthalpy of formation: -2531.921 #kJ/mol + -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 + +1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 + log_k -24.220 + delta_h 211.675 #kJ/mol + # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 + -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 + +1.000K+ + 1.000H2(PO4)- = KH2PO4 + log_k 0.440 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000K+ + 1.000I- = KI + log_k -1.570 #estimation NEA87 08/2/95 + delta_h 9.011 #kJ/mol + # Enthalpy of formation: -299.909 #kJ/mol + -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 + +1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 + log_k -18.260 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000CO3-2 = Mg(CO3) + log_k 2.980 #97SVE/SHO + delta_h 8.804 #kJ/mol + # Enthalpy of formation: -1133.426 #kJ/mol + -analytic 4.52239E+0 0E+0 -4.59864E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- + log_k 4.810 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 + log_k 10.900 #05HUM/AND + delta_h 19.800 #kJ/mol + # Enthalpy of formation: -2152 #kJ/mol + -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 + +1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ + log_k 12.450 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.170 #81TUR/WHI + delta_h 13.514 #kJ/mol #96BOU1 + # Enthalpy of formation: -1756.086 #kJ/mol + -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.580 #97SVE/SHO + delta_h 27.114 #kJ/mol + # Enthalpy of formation: -1901.08 #kJ/mol + -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ + log_k 11.370 #95SHO/KOR + delta_h -12.859 #kJ/mol + # Enthalpy of formation: -1155.089 #kJ/mol + -analytic 9.1172E+0 0E+0 6.71671E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- + log_k 15.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ + log_k 7.050 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) + log_k -4.300 #76SMI/MAR + delta_h 16.152 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 #kJ/mol + -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ + log_k 6.720 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000IO3- = Mg(IO3)+ + log_k 0.700 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) + log_k 2.860 #76KLA/OST + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 + log_k 0.100 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -548.148 #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 + log_k -0.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -710.444 #kJ/mol + -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 + log_k -1.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -791.592 #kJ/mol + -analytic -1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- + log_k 6.790 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ + log_k -11.680 #97SHO/SAS2 + delta_h 62.835 #kJ/mol + # Enthalpy of formation: -689.995 #kJ/mol + -analytic -6.71797E-1 0E+0 -3.2821E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Ox-2 = Mg(Ox) + log_k 3.560 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 + log_k 5.170 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- + log_k -14.710 #81TUR/WHI + delta_h 31.170 #kJ/mol #96BOU1 + # Enthalpy of formation: -1738.43 #kJ/mol + -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 + +1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.200 #76SMI/MAR + delta_h 12.542 #kJ/mol + # Enthalpy of formation: -2741.352 #kJ/mol + -analytic 9.39726E+0 0E+0 -6.55113E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) + log_k 1.820 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000SO4-2 = Mg(SO4) + log_k 2.230 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 #kJ/mol + -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) + log_k 2.200 #05OLI/NOL + delta_h -6.614 #kJ/mol + # Enthalpy of formation: -1077.114 #kJ/mol + -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) + log_k 2.270 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 + log_k -39.750 #76BAE/MES + delta_h 229.186 #kJ/mol + # Enthalpy of formation: -2782.134 #kJ/mol + -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 + +1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ + log_k 1.600 #97CRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Br- = MgBr+ + log_k -0.140 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 1.000Cl- = MgCl+ + log_k 0.350 #96BOU1 + delta_h -1.729 #kJ/mol + # Enthalpy of formation: -635.809 #kJ/mol + -analytic 4.70926E-2 0E+0 9.03118E+1 0E+0 0E+0 + +1.000Mg+2 + 1.000F- = MgF+ + log_k 1.800 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 13.389 #kJ/mol + # Enthalpy of formation: -788.961 #kJ/mol + -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 + +1.000Mg+2 + 1.000I- = MgI+ + log_k 0.180 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mg+2 + 2.000I- = MgI2 + log_k 0.030 #estimation NEA87 08/2/95 ; + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000CO3-2 = Mn(CO3) + log_k 6.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ + log_k 11.610 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) + log_k -3.260 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.120 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000IO3- = Mn(IO3)+ + log_k 0.840 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000IO3- = Mn(IO3)2 + log_k 0.130 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 + log_k 0.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 + log_k 1.200 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000NO3- = Mn(NO3)+ + log_k 0.160 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000NO3- = Mn(NO3)2 + log_k 0.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ + log_k -10.590 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 + log_k -22.200 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- + log_k -34.800 #95CHI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 + log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6.000 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) + log_k 1.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SO4-2 = Mn(SO4) + log_k 2.250 #95CHI + delta_h 14.100 #kJ/mol + # Enthalpy of formation: -1115.99 #kJ/mol + -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 + +1.000Mn+2 + 1.000Scn- = Mn(Scn)+ + log_k 1.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) + log_k 2.430 #05OLI/NOL + delta_h -1.282 #kJ/mol + # Enthalpy of formation: -825.582 #kJ/mol + -analytic 2.2054E+0 0E+0 6.69634E+1 0E+0 0E+0 + +1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 + log_k -4.015 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.015E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 + log_k -10.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ + log_k -24.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Br- = MnBr+ + log_k 0.130 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000Cl- = MnCl+ + log_k 0.300 + delta_h 18.466 #kJ/mol + # Enthalpy of formation: -369.364 #kJ/mol + -analytic 3.5351E+0 0E+0 -9.64545E+2 0E+0 0E+0 + +1.000Mn+2 + 2.000Cl- = MnCl2 + log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000Cl- = MnCl3- + log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000F- = MnF+ + log_k 0.850 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 2.000F- = MnF2 + log_k 9.040 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 3.000F- = MnF3- + log_k 11.640 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 4.000F- = MnF4-2 + log_k 13.400 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 5.000F- = MnF5-3 + log_k 14.700 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 6.000F- = MnF6-4 + log_k 15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 + 1.000I- = MnI+ + log_k 0.230 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- + log_k -20.305 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 123.253 #kJ/mol + # Enthalpy of formation: -541.41 #kJ/mol + -analytic 1.28788E+0 0E+0 -6.43792E+3 0E+0 0E+0 + +1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 + log_k -32.420 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 151.840 #kJ/mol + # Enthalpy of formation: -652.704 #kJ/mol + -analytic -5.81881E+0 0E+0 -7.93114E+3 0E+0 0E+0 + +1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 + log_k -48.515 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8515E+1 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 + log_k -42.725 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.2725E+1 0E+0 0E+0 0E+0 0E+0 + +34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 + log_k 196.300 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 + +5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ + log_k 19.000 #68SAS/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 + log_k 66.480 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 #kJ/mol + -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 + +10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 + log_k 62.710 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 #kJ/mol + -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 + +9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 + log_k 57.210 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 #kJ/mol + -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 + +8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 + log_k 50.350 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 #kJ/mol + -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 + +1.000H+ + 1.000NH3 = NH4+ + log_k 9.230 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000CO3-2 = Na(CO3)- + log_k 1.270 #90NOR/PLU + delta_h 37.279 #kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 #kJ/mol + -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 + +1.000Na+ + 1.000Edta-4 = Na(Edta)-3 + log_k 2.800 #05HUM/AND + delta_h -4.000 #kJ/mol + # Enthalpy of formation: -1949.14 #kJ/mol + -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) + log_k 10.080 #90NOR/PLU + delta_h -26.127 #kJ/mol + # Enthalpy of formation: -941.697 #kJ/mol + -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 + +1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- + log_k 10.320 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- + log_k -6.340 #97MAR/SMI + delta_h 34.936 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 #kJ/mol + -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 + +1.000Na+ + 1.000IO3- = Na(IO3) + log_k 0.060 #estimation NEA87 08/2/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000Nta-3 = Na(Nta)-2 + log_k 1.880 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000S2O3-2 = Na(S2O3)- + log_k 0.610 + delta_h 4.656 #kJ/mol + # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA + -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 + +2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.290 #76SMI/MAR + delta_h 5.858 #kJ/mol #76SMI/MAR + # Enthalpy of formation: -2761.716 #kJ/mol + -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 + +1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 + log_k -23.630 + delta_h 190.348 #kJ/mol + # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL + -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 + +1.000Na+ + 1.000B(OH)4- = NaB(OH)4 + log_k -0.100 + delta_h 1.226 #kJ/mol + # Enthalpy of formation: -1584.23 #kJ/mol + -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 + +1.000Na+ + 1.000F- = NaF + log_k -0.450 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h -12.552 #kJ/mol + # Enthalpy of formation: -588.242 #kJ/mol + -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 + +1.000Na+ + 1.000H2(PO4)- = NaH2PO4 + log_k 0.410 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Na+ + 1.000I- = NaI + log_k -1.520 #estimation NEA87 08/2/95 + delta_h 7.252 #kJ/mol + # Enthalpy of formation: -289.868 #kJ/mol + -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 + +1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 + log_k -18.070 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 + log_k 7.500 #97PEI/NGU + delta_h -10.230 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 #kJ/mol + -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ + log_k 6.640 #97PEI/NGU + delta_h -35.350 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 #kJ/mol + -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 + +1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 + log_k 5.080 #97PEI/NGU + delta_h -13.390 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 #kJ/mol + -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 + log_k -8.880 #97PEI/NGU + delta_h 10.170 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 #kJ/mol + -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 + +5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ + log_k 25.640 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) + log_k 13.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- + log_k 20.960 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- + log_k 10.940 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ + log_k 1.340 #11RIC/GRI + delta_h -28.257 #kJ/mol + # Enthalpy of formation: -569.279 #kJ/mol + -analytic -3.61041E+0 0E+0 1.47596E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000CO3-2 = Ni(CO3) + log_k 4.200 #03BAE/BRA in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 + log_k 6.200 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- + log_k 6.760 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 + log_k 8.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 + log_k 30.200 + delta_h -180.700 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 #kJ/mol + -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 + +1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 + log_k 28.500 + delta_h -191.100 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 #kJ/mol + -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 + log_k 20.540 #05HUM/AND + delta_h -26.100 #kJ/mol + # Enthalpy of formation: -1785.912 #kJ/mol + -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ + log_k 13.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ + log_k 11.730 #03BAE/BRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) + log_k 10.520 #05HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- + log_k 24.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ + log_k 2.800 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) + log_k -4.160 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000HS- = Ni(HS)2 + log_k 11.100 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) + log_k 4.390 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 + log_k 8.150 #98KHA/RAD + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 + log_k 2.610 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 + log_k 4.760 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 + log_k 6.790 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 + log_k 8.340 #70LET + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000NO3- = Ni(NO3)+ + log_k 0.500 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000NO3- = Ni(NO3)2 + log_k -0.600 #76SMI/MAR in 89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- + log_k 12.750 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 + log_k 16.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 + log_k 1.470 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ + log_k -9.540 #05GAM/BUG + delta_h 53.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 #kJ/mol + -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 + +1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 + log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.240 #95LEM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HIsa- + 3.000H2O - 3.000H+ = Ni(OH)3(HIsa)-2 + log_k -26.500 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- + log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.200 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 #kJ/mol + -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Ox-2 = Ni(Ox) + log_k 5.190 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -885.672 #kJ/mol + -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 + log_k 7.640 #05HUM/AND + delta_h -7.800 #kJ/mol + # Enthalpy of formation: -1724.132 #kJ/mol + -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) + log_k 3.000 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.730 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) + log_k 2.060 #51DEU/HEI in 64SIL/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SO4-2 = Ni(SO4) + log_k 2.350 #05GAM/BUG + delta_h 5.660 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 #kJ/mol + -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 + log_k 3.010 #89BAE/McK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000Scn- = Ni(Scn)+ + log_k 1.810 + delta_h -11.800 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 #kJ/mol + -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 + +1.000Ni+2 + 2.000Scn- = Ni(Scn)2 + log_k 2.690 + delta_h -21.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 #kJ/mol + -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 + +1.000Ni+2 + 3.000Scn- = Ni(Scn)3- + log_k 3.020 + delta_h -29.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 #kJ/mol + -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ + log_k 57.790 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.779E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 + log_k 114.270 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1427E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) + log_k 2.670 #05OLI/NOL + delta_h -0.675 #kJ/mol + # Enthalpy of formation: -659.187 #kJ/mol + -analytic 2.55175E+0 0E+0 3.52577E+1 0E+0 0E+0 + +2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 + log_k -10.600 #05GAM/BUG + delta_h 45.900 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 #kJ/mol + -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 + +4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 + log_k -27.520 #05GAM/BUG + delta_h 190.000 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 #kJ/mol + -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 + +1.000Ni+2 + 1.000Cl- = NiCl+ + log_k 0.080 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000F- = NiF+ + log_k 1.430 #05GAM/BUG + delta_h 9.500 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 #kJ/mol + -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 + log_k 14.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- + log_k 14.540 #05GAM/BUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Ni+2 + 1.000HS- = NiHS+ + log_k 5.500 #02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 + log_k 5.830 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 + log_k 10.000 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- + log_k 3.820 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000CO3-2 = Np(CO3)+ + log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.370 #kJ/mol + # Enthalpy of formation: -1046.044 #kJ/mol + -analytic 3.50648E+1 0E+0 -8.16776E+3 0E+0 0E+0 + +1.000Np+3 + 2.000CO3-2 = Np(CO3)2- + log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 + log_k 15.660 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 + log_k 36.680 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 + log_k 35.610 #01LEM/FUG + delta_h -1.612 #kJ/mol + # Enthalpy of formation: -3933.784 #kJ/mol + -analytic 3.53276E+1 0E+0 8.42005E+1 0E+0 0E+0 + +1.000Np+4 + 1.000Edta-4 = Np(Edta) + log_k 31.200 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Edta-4 = Np(Edta)- + log_k 19.900 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- + log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000NO3- = Np(NO3)+3 + log_k 1.900 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000Nta-3 = Np(Nta) + log_k 13.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Nta-3 = Np(Nta)+ + log_k 20.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 + log_k 36.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 + log_k -6.800 #01LEM/FUG + delta_h 77.089 #kJ/mol + # Enthalpy of formation: -735.925 #kJ/mol + -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 + +1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 + log_k 0.550 #03GUI/FAN + delta_h 38.192 #kJ/mol + # Enthalpy of formation: -803.66 #kJ/mol + -analytic 7.24094E+0 0E+0 -1.9949E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.170 #99RAI/HES2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ + log_k -17.000 #80ALL/KIP + delta_h 155.529 #kJ/mol + # Enthalpy of formation: -943.315 #kJ/mol + -analytic 1.02475E+1 0E+0 -8.12383E+3 0E+0 0E+0 + +1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 + log_k 0.350 #03GUI/FAN + delta_h 54.530 #kJ/mol + # Enthalpy of formation: -1073.152 #kJ/mol + -analytic 9.90323E+0 0E+0 -2.8483E+3 0E+0 0E+0 + +1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 + log_k -27.000 #80ALL/KIP + delta_h 235.824 #kJ/mol + # Enthalpy of formation: -1148.85 #kJ/mol + -analytic 1.43145E+1 0E+0 -1.23179E+4 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) + log_k 3.270 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) + log_k 3.270 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- + log_k 5.380 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ + log_k -2.800 #01NEC/KIM, 99NEC + delta_h 74.932 #kJ/mol + # Enthalpy of formation: -1338.58 #kJ/mol + -analytic 1.03275E+1 0E+0 -3.91397E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 + log_k -8.300 #03GUI/FAN + delta_h 101.442 #kJ/mol + # Enthalpy of formation: -1597.9 #kJ/mol + -analytic 9.47185E+0 0E+0 -5.29868E+3 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 + log_k -6.830 #93ERI/NDA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- + log_k -3.700 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- + log_k -4.060 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.200 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 + log_k 11.160 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 2.000Ox-2 = Np(Ox)2 + log_k 19.940 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 + log_k 25.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 + 1.000SO4-2 = Np(SO4)+ + log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.889 #kJ/mol + # Enthalpy of formation: -1418.638 #kJ/mol + -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 + +1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 + log_k 6.850 #01LEM/FUG + delta_h 29.840 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 #kJ/mol #01LEM/FUG + -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 + +1.000Np+4 + 2.000SO4-2 = Np(SO4)2 + log_k 11.050 #01LEM/FUG + delta_h 55.380 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 #kJ/mol + -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 + +1.000Np+3 + 2.000SO4-2 = Np(SO4)2- + log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Br- = NpBr+3 + log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000Cl- = NpCl+3 + log_k 1.500 #01LEM/FUG + delta_h 24.173 #kJ/mol + # Enthalpy of formation: -698.929 #kJ/mol + -analytic 5.73492E+0 0E+0 -1.26264E+3 0E+0 0E+0 + +1.000Np+4 + 1.000F- = NpF+3 + log_k 8.960 #01LEM/FUG + delta_h 1.500 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 #kJ/mol + -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 + +1.000Np+4 + 2.000F- = NpF2+2 + log_k 15.700 #01LEM/FUG + delta_h 15.930 #kJ/mol + # Enthalpy of formation: -1210.792 #kJ/mol + -analytic 1.84908E+1 0E+0 -8.32081E+2 0E+0 0E+0 + +1.000Np+4 + 3.000F- = NpF3+ + log_k 20.050 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 4.000F- = NpF4 + log_k 25.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ + log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+4 + 1.000I- = NpI+3 + log_k 1.500 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) + log_k 1.320 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- + log_k 3.420 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 + log_k 3.570 #09TAK/TAK + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) + log_k 9.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.690 #99CHO/BRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- + log_k 4.960 #01LEM/FUG + delta_h 59.904 #kJ/mol + # Enthalpy of formation: -1593.507 #kJ/mol + -analytic 1.54547E+1 0E+0 -3.129E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.520 #01LEM/FUG + delta_h 13.776 #kJ/mol + # Enthalpy of formation: -2197.417 #kJ/mol + -analytic 1.89334E+1 0E+0 -7.1957E+2 0E+0 0E+0 + +1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.530 #01LEM/FUG + delta_h 39.027 #kJ/mol + # Enthalpy of formation: -2289.614 #kJ/mol + -analytic 1.33672E+1 0E+0 -2.03852E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 + log_k -5.310 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.370 + delta_h -41.900 #kJ/mol + # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG + -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 + +1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.500 + delta_h -13.249 #kJ/mol + # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG + -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 + log_k 3.680 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 + log_k 9.230 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- + log_k 22.510 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.060 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) + log_k -1.010 #01LEM/FUG + delta_h 92.209 #kJ/mol + # Enthalpy of formation: -2071.124 #kJ/mol + -analytic 1.51443E+1 0E+0 -4.8164E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.920 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ + log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 + log_k 7.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) + log_k -11.300 #01LEM/FUG + delta_h 64.785 #kJ/mol + # Enthalpy of formation: -1199.226 #kJ/mol + -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ + log_k -5.100 #01LEM/FUG + delta_h 42.957 #kJ/mol + # Enthalpy of formation: -1103.606 #kJ/mol + -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0 + +1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 + log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- + log_k -23.600 #01LEM/FUG + delta_h 118.610 #kJ/mol + # Enthalpy of formation: -1431.23 #kJ/mol + -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- + log_k 3.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) + log_k 3.280 #01LEM/FUG + delta_h 16.700 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 #kJ/mol + -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- + log_k 0.440 #01LEM/FUG + delta_h 23.200 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 #kJ/mol + -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 + +1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.700 #01LEM/FUG + delta_h 26.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 #kJ/mol + -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 + +1.000NpO2+ + 1.000Cl- = NpO2Cl + log_k -0.930 #94NEC/KIM + delta_h 25.972 #kJ/mol + # Enthalpy of formation: -1119.289 #kJ/mol + -analytic 3.62009E+0 0E+0 -1.35661E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000Cl- = NpO2Cl+ + log_k 0.400 #01LEM/FUG + delta_h 8.387 #kJ/mol + # Enthalpy of formation: -1019.426 #kJ/mol + -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 + +1.000NpO2+ + 1.000F- = NpO2F + log_k 1.200 #01LEM/FUG + delta_h 40.768 #kJ/mol + # Enthalpy of formation: -1272.763 #kJ/mol + -analytic 8.34224E+0 0E+0 -2.12946E+3 0E+0 0E+0 + +1.000NpO2+2 + 1.000F- = NpO2F+ + log_k 4.570 #01LEM/FUG + delta_h 1.400 #kJ/mol + # Enthalpy of formation: -1194.683 #kJ/mol + -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 + +1.000NpO2+2 + 2.000F- = NpO2F2 + log_k 7.600 #01LEM/FUG + delta_h 4.321 #kJ/mol + # Enthalpy of formation: -1527.112 #kJ/mol + -analytic 8.35701E+0 0E+0 -2.25701E+2 0E+0 0E+0 + +1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.320 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- + log_k -4.260 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 + log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000H2O = OH- + log_k -14.000 + delta_h 55.815 #kJ/mol + # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG + -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 + +- 2.000H+ + 1.000H2(PO4)- = PO4-3 + log_k -19.560 #89COX/WAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG + -analytic -1.956E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 + log_k 0.840 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 + log_k -0.020 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ + log_k -1.500 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000PaO2+ = PaO(OH)+2 + log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 + +2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ + log_k 5.130 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- + log_k 8.240 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 + log_k 9.830 #07GIA/TRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) + log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61.000 #kJ/mol #03TRU/LEN + # Enthalpy of formation: #kJ/mol + -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 + +- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- + log_k -16.400 #04FOU/PER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.200 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.180 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000CO3-2 = Pb(CO3) + log_k 7.000 #06BLA/PIA + delta_h -3.015 #kJ/mol + # Enthalpy of formation: -677.325 #kJ/mol + -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 + log_k 10.130 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ + log_k 1.500 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + log_k 15.010 #06BLA/PIA + delta_h -65.579 #kJ/mol + # Enthalpy of formation: -97.259 #kJ/mol + -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + log_k 16.260 #06BLA/PIA + delta_h -73.328 #kJ/mol + # Enthalpy of formation: -121.308 #kJ/mol + -analytic 3.4135E+0 0E+0 3.83018E+3 0E+0 0E+0 + +1.000Pb+2 + 1.000NO3- = Pb(NO3)+ + log_k 1.060 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 2.000NO3- = Pb(NO3)2 + log_k 1.480 #99LOT/OCH + delta_h -11.012 #kJ/mol + # Enthalpy of formation: 401.768 #kJ/mol + -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ + log_k -7.510 #99LOT/OCH + delta_h 53.920 #kJ/mol + # Enthalpy of formation: -230.99 #kJ/mol + -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 + +1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 + log_k -16.950 #99LOT/OCH + delta_h 97.824 #kJ/mol + # Enthalpy of formation: -472.916 #kJ/mol + -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 + +1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- + log_k -27.200 #01PER/HEF + delta_h 130.485 #kJ/mol + # Enthalpy of formation: -726.085 #kJ/mol + -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 + +1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 + log_k -38.900 #01PER/HEF + delta_h 197.474 #kJ/mol + # Enthalpy of formation: -944.926 #kJ/mol + -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000SO4-2 = Pb(SO4) + log_k 2.820 #99LOT/OCH + delta_h 6.861 #kJ/mol + # Enthalpy of formation: -901.559 #kJ/mol + -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + log_k 3.470 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) + log_k 5.730 #01SEB/POT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 + log_k -7.180 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 + +4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 + log_k -20.630 #99LOT/OCH + delta_h 82.038 #kJ/mol + # Enthalpy of formation: -1057.602 #kJ/mol + -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 + +6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 + log_k -42.680 #99LOT/OCH + delta_h 192.157 #kJ/mol + # Enthalpy of formation: -2088.963 #kJ/mol + -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 + +1.000Pb+2 + 1.000Br- = PbBr+ + log_k 1.700 #82HÖG + delta_h 4.228 #kJ/mol + # Enthalpy of formation: -116.262 #kJ/mol + -analytic 2.44071E+0 0E+0 -2.20843E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Br- = PbBr2 + log_k 1.900 #82HÖG + delta_h 10.991 #kJ/mol + # Enthalpy of formation: -230.909 #kJ/mol + -analytic 3.82554E+0 0E+0 -5.74099E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Br- = PbBr3- + log_k 2.900 #82HÖG + delta_h 10.653 #kJ/mol + # Enthalpy of formation: -352.657 #kJ/mol + -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Cl- = PbCl+ + log_k 1.440 #97SVE/SHO + delta_h 4.318 #kJ/mol + # Enthalpy of formation: -161.842 #kJ/mol + -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000Cl- = PbCl2 + log_k 2.000 #97SVE/SHO + delta_h 7.949 #kJ/mol + # Enthalpy of formation: -325.291 #kJ/mol + -analytic 3.3926E+0 0E+0 -4.15205E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000Cl- = PbCl3- + log_k 1.690 #97SVE/SHO + delta_h 7.813 #kJ/mol + # Enthalpy of formation: -492.507 #kJ/mol + -analytic 3.05878E+0 0E+0 -4.08101E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000Cl- = PbCl4-2 + log_k 1.400 #97SVE/SHO + delta_h 1.323 #kJ/mol + # Enthalpy of formation: -666.077 #kJ/mol + -analytic 1.63178E+0 0E+0 -6.9105E+1 0E+0 0E+0 + +1.000Pb+2 + 1.000F- = PbF+ + log_k 2.270 #99LOT/OCH + delta_h -4.054 #kJ/mol + # Enthalpy of formation: -338.484 #kJ/mol + -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000F- = PbF2 + log_k 3.010 #99LOT/OCH + delta_h -8.881 #kJ/mol + # Enthalpy of formation: -678.661 #kJ/mol + -analytic 1.45412E+0 0E+0 4.63886E+2 0E+0 0E+0 + +1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 + log_k -4.110 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pb+2 + 1.000I- = PbI+ + log_k 1.980 #82HÖG + delta_h 3.874 #kJ/mol + # Enthalpy of formation: -51.986 #kJ/mol + -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 + +1.000Pb+2 + 2.000I- = PbI2 + log_k 3.150 #82HÖG + delta_h 7.106 #kJ/mol + # Enthalpy of formation: -105.534 #kJ/mol + -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 + +1.000Pb+2 + 3.000I- = PbI3- + log_k 3.810 #82HÖG + delta_h 3.163 #kJ/mol + # Enthalpy of formation: -166.257 #kJ/mol + -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 + +1.000Pb+2 + 4.000I- = PbI4-2 + log_k 3.750 #82HÖG + delta_h -15.561 #kJ/mol + # Enthalpy of formation: -241.761 #kJ/mol + -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 + +1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.330 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000CO3-2 = Pd(CO3) + log_k 6.830 #87BRO/WAN + delta_h -8.829 #kJ/mol + # Enthalpy of formation: -494.175 #kJ/mol + -analytic 5.28323E+0 0E+0 4.6117E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 + log_k 12.530 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 + log_k 9.600 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 + log_k 18.500 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 + log_k 26.000 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 + log_k 32.800 #68RAS/JOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ + log_k -1.860 #70NAB/KAL + delta_h 11.900 #kJ/mol + # Enthalpy of formation: -84.047 #kJ/mol + -analytic 2.24787E-1 0E+0 -6.21579E+2 0E+0 0E+0 + +- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 + log_k -3.790 #70NAB/KAL + delta_h 15.293 #kJ/mol + # Enthalpy of formation: -366.483 #kJ/mol + -analytic -1.11079E+0 0E+0 -7.98808E+2 0E+0 0E+0 + +- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- + log_k -15.930 #70NAB/KAL + delta_h 54.863 #kJ/mol + # Enthalpy of formation: -612.744 #kJ/mol + -analytic -6.31843E+0 0E+0 -2.86569E+3 0E+0 0E+0 + +- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 + log_k -29.360 #70NAB/KAL + delta_h 118.563 #kJ/mol + # Enthalpy of formation: -834.874 #kJ/mol + -analytic -8.58868E+0 0E+0 -6.19297E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000SO4-2 = Pd(SO4) + log_k 2.910 #87BRO/WAN + delta_h 4.596 #kJ/mol + # Enthalpy of formation: -714.86 #kJ/mol + -analytic 3.71518E+0 0E+0 -2.40065E+2 0E+0 0E+0 + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + log_k 4.170 #82HOG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 1.000Br- = PdBr+ + log_k 5.770 #72ELD + delta_h -30.140 #kJ/mol + # Enthalpy of formation: 38.344 #kJ/mol + -analytic 4.89706E-1 0E+0 1.57432E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Br- = PdBr2 + log_k 10.060 #72ELD + delta_h -57.708 #kJ/mol + # Enthalpy of formation: -110.645 #kJ/mol + -analytic -4.99928E-2 0E+0 3.01429E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000Br- = PdBr3- + log_k 13.750 #72ELD + delta_h -92.385 #kJ/mol + # Enthalpy of formation: -266.731 #kJ/mol + -analytic -2.43513E+0 0E+0 4.8256E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Br- = PdBr4-2 + log_k 15.110 #72ELD + delta_h -126.683 #kJ/mol + # Enthalpy of formation: -422.439 #kJ/mol + -analytic -7.08388E+0 0E+0 6.6171E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000Cl- = PdCl+ + log_k 5.100 #99LOT/OCH + delta_h -24.542 #kJ/mol + # Enthalpy of formation: -1.739 #kJ/mol + -analytic 8.00432E-1 0E+0 1.28192E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000Cl- = PdCl2 + log_k 8.300 #99LOT/OCH + delta_h -47.297 #kJ/mol + # Enthalpy of formation: -191.573 #kJ/mol + -analytic 1.39334E-2 0E+0 2.47049E+3 0E+0 0E+0 + +- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 + log_k 2.310 #00BYR/YAO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pd+2 + 3.000Cl- = PdCl3- + log_k 10.900 #99LOT/OCH + delta_h -77.344 #kJ/mol + # Enthalpy of formation: -388.7 #kJ/mol + -analytic -2.65007E+0 0E+0 4.03995E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000Cl- = PdCl4-2 + log_k 11.700 #99LOT/OCH + delta_h -112.469 #kJ/mol + # Enthalpy of formation: -590.906 #kJ/mol + -analytic -8.00369E+0 0E+0 5.87466E+3 0E+0 0E+0 + +1.000Pd+2 + 1.000I- = PdI+ + log_k 10.400 #89BAE/McK + delta_h -58.201 #kJ/mol + # Enthalpy of formation: 74.902 #kJ/mol + -analytic 2.03637E-1 0E+0 3.04005E+3 0E+0 0E+0 + +1.000Pd+2 + 2.000I- = PdI2 + log_k 14.500 #97BOU + delta_h -83.420 #kJ/mol + # Enthalpy of formation: -7.096 #kJ/mol + -analytic -1.14535E-1 0E+0 4.35732E+3 0E+0 0E+0 + +1.000Pd+2 + 3.000I- = PdI3- + log_k 18.600 #97BOU + delta_h -121.750 #kJ/mol + # Enthalpy of formation: -102.207 #kJ/mol + -analytic -2.72965E+0 0E+0 6.35944E+3 0E+0 0E+0 + +1.000Pd+2 + 4.000I- = PdI4-2 + log_k 24.640 + delta_h -190.052 #kJ/mol + # Enthalpy of formation: -227.288 #kJ/mol + -analytic -8.65563E+0 0E+0 9.92709E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 + log_k 2.850 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 + log_k 5.930 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ + log_k 5.060 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 + log_k 10.090 #62SCH/NEB + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 + log_k 6.570 #69MOS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ + log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.754 #kJ/mol + # Enthalpy of formation: -1114.266 #kJ/mol + -analytic 3.44013E+1 0E+0 -7.97889E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.760 #99RAI/HES1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- + log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 + log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 + log_k 37.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 + log_k 35.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Edta-4 = Pu(Edta) + log_k 31.800 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- + log_k 20.180 #05HUM/AND + delta_h -8.700 #kJ/mol + # Enthalpy of formation: -2305.29 #kJ/mol + -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 + +1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 + log_k 2.200 #10RAI/MOO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) + log_k 22.020 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 + log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 + log_k 1.950 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000Nta-3 = Pu(Nta) + log_k 13.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ + log_k 21.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 + log_k -6.900 #01LEM/FUG + delta_h 78.274 #kJ/mol + # Enthalpy of formation: -799.346 #kJ/mol + -analytic 6.813E+0 0E+0 -4.08853E+3 0E+0 0E+0 + +1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 #kJ/mol + -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ + log_k -15.900 #80ALL/KIP + delta_h 150.342 #kJ/mol + # Enthalpy of formation: -1013.108 #kJ/mol + -analytic 1.04387E+1 0E+0 -7.8529E+3 0E+0 0E+0 + +1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 + log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.569 #kJ/mol + # Enthalpy of formation: -1061.986 #kJ/mol + -analytic 9.2841E+0 0E+0 -2.58917E+3 0E+0 0E+0 + +1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 + log_k -25.300 #80ALL/KIP + delta_h 227.540 #kJ/mol + # Enthalpy of formation: -1221.74 #kJ/mol + -analytic 1.45632E+1 0E+0 -1.18852E+4 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) + log_k 4.750 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) + log_k 4.750 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.860 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ + log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.543 #kJ/mol + # Enthalpy of formation: -1328.842 #kJ/mol + -analytic 9.7082E+0 0E+0 -3.58024E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 + log_k -8.500 #03GUI/FAN + delta_h 99.049 #kJ/mol + # Enthalpy of formation: -1584.166 #kJ/mol + -analytic 8.85261E+0 0E+0 -5.17368E+3 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- + log_k -2.700 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- + log_k -3.600 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.700 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 + log_k 11.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 + log_k 20.600 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- + log_k 10.620 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 + log_k 25.690 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 + log_k 13.220 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ + log_k 3.910 #01LEM/FUG + delta_h 17.240 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 #kJ/mol + -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 + log_k 6.890 #01LEM/FUG + delta_h 13.753 #kJ/mol + # Enthalpy of formation: -1435.482 #kJ/mol + -analytic 9.29942E+0 0E+0 -7.18368E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 + log_k 11.140 #01LEM/FUG + delta_h 43.906 #kJ/mol + # Enthalpy of formation: -2314.669 #kJ/mol + -analytic 1.8832E+1 0E+0 -2.29337E+3 0E+0 0E+0 + +1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- + log_k 5.700 #01LEM/FUG + delta_h 11.880 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 #kJ/mol + -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 + +1.000Pu+4 + 1.000Br- = PuBr+3 + log_k 1.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000Cl- = PuCl+3 + log_k 1.800 #01LEM/FUG + delta_h 19.820 #kJ/mol + # Enthalpy of formation: -687.155 #kJ/mol + -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 + +1.000Pu+4 + 1.000F- = PuF+3 + log_k 8.840 #01LEM/FUG + delta_h 9.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 #kJ/mol + -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 + +1.000Pu+4 + 2.000F- = PuF2+2 + log_k 15.700 #01LEM/FUG + delta_h 11.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 #kJ/mol + -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 + +1.000Pu+4 + 3.000F- = PuF3+ + log_k 20.110 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 + log_k 4.540 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 + 1.000I- = PuI+2 + log_k 1.100 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+4 + 1.000I- = PuI+3 + log_k 1.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ + log_k 2.870 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 + log_k 4.770 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- + log_k 6.190 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) + log_k 9.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.700 #03GUI/FAN + delta_h -27.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 #kJ/mol + -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 + +1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 + log_k 18.000 #03GUI/FAN + delta_h -38.600 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 #kJ/mol + -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 + +1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.030 + delta_h -19.110 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 #kJ/mol + -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 + +2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.480 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.860 #NEA Guidelines in 01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 + log_k 7.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ + log_k -5.500 #01LEM/FUG + delta_h 28.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 #kJ/mol + -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 + +1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 + log_k -13.200 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.640 #03YUS/FED + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) + log_k 7.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.500 #73POR/DEP in 95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) + log_k 5.760 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) + log_k 3.380 #01LEM/FUG + delta_h 16.100 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 #kJ/mol + -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 + +1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- + log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.400 #01LEM/FUG + delta_h 43.000 #kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 #kJ/mol + -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 + +1.000PuO2+ + 1.000CO3-2 = PuO2CO3- + log_k 5.120 #01LEM/FUG + delta_h 44.874 #kJ/mol + # Enthalpy of formation: -1540.483 #kJ/mol + -analytic 1.29816E+1 0E+0 -2.34393E+3 0E+0 0E+0 + +1.000PuO2+2 + 1.000Cl- = PuO2Cl+ + log_k 0.230 #03GUI/FAN + delta_h 4.187 #kJ/mol + # Enthalpy of formation: -984.929 #kJ/mol + -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000Cl- = PuO2Cl2 + log_k -1.150 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ + 1.000F- = PuO2F + log_k 1.200 #In analogy to NpO2)F + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+2 + 1.000F- = PuO2F+ + log_k 4.560 #01LEM/FUG + delta_h -3.653 #kJ/mol + # Enthalpy of formation: -1161.039 #kJ/mol + -analytic 3.92002E+0 0E+0 1.90809E+2 0E+0 0E+0 + +1.000PuO2+2 + 2.000F- = PuO2F2 + log_k 7.250 #01LEM/FUG + delta_h 1.208 #kJ/mol + # Enthalpy of formation: -1491.528 #kJ/mol + -analytic 7.46163E+0 0E+0 -6.30981E+1 0E+0 0E+0 + +1.000PuO2+2 + 3.000F- = PuO2F3- + log_k 9.590 #85SAW/CHA + delta_h 2.401 #kJ/mol + # Enthalpy of formation: -1825.685 #kJ/mol + -analytic 1.00106E+1 0E+0 -1.25413E+2 0E+0 0E+0 + +1.000PuO2+2 + 1.000NO3- = PuO2NO3+ + log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH + log_k -11.300 #01LEM/FUG + delta_h 71.826 #kJ/mol + # Enthalpy of formation: -1124.131 #kJ/mol + -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 + +1.000Pu+3 + 1.000Ox-2 = PuOx+ + log_k 6.490 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 + log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Ra+2 + 1.000CO3-2 = Ra(CO3) + log_k 2.500 #99SCH + delta_h 4.496 #kJ/mol + # Enthalpy of formation: -1198.76 #kJ/mol + -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 + +1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ + log_k 10.920 #02ILE/TWE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ + log_k -13.490 + delta_h 60.417 #kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 #kJ/mol + -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 + +- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 + log_k -28.070 + delta_h 112.197 #kJ/mol + # Enthalpy of formation: -987.488 #kJ/mol + -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 + +1.000Ra+2 + 1.000SO4-2 = Ra(SO4) + log_k 2.760 + delta_h 5.481 #kJ/mol + # Enthalpy of formation: -1431.884 #kJ/mol + -analytic 3.72023E+0 0E+0 -2.86292E+2 0E+0 0E+0 + +1.000Ra+2 + 1.000Cl- = RaCl+ + log_k -0.100 #85LAN/RIE + delta_h 2.479 #kJ/mol + # Enthalpy of formation: -692.626 #kJ/mol + -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 + +1.000Ra+2 + 2.000Cl- = RaCl2 + log_k -0.100 + delta_h 0.496 #kJ/mol + # Enthalpy of formation: -861.689 #kJ/mol + -analytic -1.31047E-2 0E+0 -2.59078E+1 0E+0 0E+0 + +1.000Ra+2 + 1.000F- = RaF+ + log_k 0.480 #87BRO/WAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Br- + 1.000Rb+ = RbBr + log_k -1.240 + delta_h 13.836 #kJ/mol + # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO + -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 + +1.000Cl- + 1.000Rb+ = RbCl + log_k -1.010 + delta_h 13.189 #kJ/mol + # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO + -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 + +1.000F- + 1.000Rb+ = RbF + log_k 0.940 + delta_h 1.923 #kJ/mol + # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO + -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 + +1.000I- + 1.000Rb+ = RbI + log_k -0.840 + delta_h 6.987 #kJ/mol + # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO + -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 + +- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH + log_k -14.260 + delta_h 64.158 #kJ/mol + # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 + -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 + +- 1.000H+ + 1.000HS- = S-2 + log_k -17.100 #04CHI + delta_h 73.278 #kJ/mol + # Enthalpy of formation: 56.978 #kJ/mol + -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 + +2.000HS- - 1.000H2O + 0.500O2 = S2-2 + log_k 32.450 + delta_h -212.123 #kJ/mol + # Enthalpy of formation: 35.04 #kJ/mol #04CHI + -analytic -4.7123E+0 0E+0 1.10799E+4 0E+0 0E+0 + -mass_balance S(-2)2 + +2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 + log_k 12.850 #85GOL/PAR + delta_h 2.606 #kJ/mol + # Enthalpy of formation: -973.684 #kJ/mol + -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 + +2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 + log_k -22.390 + delta_h 194.217 #kJ/mol + # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA + -analytic 1.16353E+1 0E+0 -1.01446E+4 0E+0 0E+0 + +1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 + log_k 79.470 + delta_h -484.686 #kJ/mol + # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ + -analytic -5.44322E+0 0E+0 2.53169E+4 0E+0 0E+0 + -mass_balance S(-2)3 + +4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 + log_k -6.170 + delta_h 148.117 #kJ/mol + # Enthalpy of formation: -1167.336 #kJ/mol #04CHI + -analytic 1.97789E+1 0E+0 -7.73668E+3 0E+0 0E+0 + +2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 + log_k 125.390 + delta_h -751.079 #kJ/mol + # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ + -analytic -6.1932E+0 0E+0 3.92315E+4 0E+0 0E+0 + -mass_balance S(-2)4 + +6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 + log_k -38.170 + delta_h 424.311 #kJ/mol + # Enthalpy of formation: -1224.238 #kJ/mol #04CHI + -analytic 3.6166E+1 0E+0 -2.21633E+4 0E+0 0E+0 + +3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 + log_k 171.090 + delta_h -1016.212 #kJ/mol + # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ + -analytic -6.94244E+0 0E+0 5.30804E+4 0E+0 0E+0 + -mass_balance S(-2)5 + +8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 + log_k -99.570 + delta_h 805.941 #kJ/mol + # Enthalpy of formation: -1175.704 #kJ/mol #04CHI + -analytic 4.16246E+1 0E+0 -4.20972E+4 0E+0 0E+0 + -mass_balance S(2)5 + +2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 + log_k 9.030 + delta_h 21.450 #kJ/mol + # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR + -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 + +2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 + log_k 0.740 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ + log_k 1.330 #77ANT/NEV and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ + log_k -3.260 #57PIT/POU in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- + log_k -11.820 #52GAY/GAR recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- + log_k -2.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 + log_k -0.730 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 + log_k 20.340 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 + +- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 + log_k 16.720 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 + log_k 11.890 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 + +- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 + log_k 6.070 #63LEF/MAR in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 + +4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 + log_k 57.810 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- + log_k 52.900 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 + log_k 43.380 #88KRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 + log_k 2.800 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ + log_k 3.270 #70BON/WAU and others recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 + log_k 6.370 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ + log_k 12.420 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 + +3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 + log_k 18.200 #70BON recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000HSe- = Se-2 + log_k -14.910 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 + +2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 + log_k 38.490 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.849E+1 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 + log_k 91.220 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.122E+1 0E+0 0E+0 0E+0 0E+0 + +2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 + log_k 142.350 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4235E+2 0E+0 0E+0 0E+0 0E+0 + +1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- + log_k 56.020 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.602E+1 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- + log_k -8.500 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 + log_k -19.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 + log_k -29.400 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 + +- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 + log_k -29.300 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 + log_k -15.600 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 + log_k -39.100 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 + log_k -39.200 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 + log_k -61.800 #01FEL/CHO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ + log_k 7.800 #95SPA/BRU + delta_h 163.392 #kJ/mol + # Enthalpy of formation: -1203.037 #kJ/mol + -analytic 3.6425E+1 0E+0 -8.53455E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- + log_k 12.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 + log_k 14.800 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.350 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 + log_k 12.430 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.610 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.020 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 + log_k 0.900 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 + log_k -7.900 #95SPA/BRU + delta_h 81.304 #kJ/mol + # Enthalpy of formation: -895.725 #kJ/mol + -analytic 6.34383E+0 0E+0 -4.2468E+3 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ + log_k -15.700 #07NEC/ALT2 + delta_h 145.698 #kJ/mol + # Enthalpy of formation: -1117.161 #kJ/mol + -analytic 9.82516E+0 0E+0 -7.61033E+3 0E+0 0E+0 + +1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 + log_k -26.200 #07NEC/ALT2 + delta_h 228.395 #kJ/mol + # Enthalpy of formation: -1320.294 #kJ/mol + -analytic 1.3813E+1 0E+0 -1.19299E+4 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- + log_k -40.700 #07NEC/ALT2 + delta_h 298.594 #kJ/mol + # Enthalpy of formation: -1535.925 #kJ/mol + -analytic 1.16113E+1 0E+0 -1.55966E+4 0E+0 0E+0 + +1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) + log_k -7.460 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.720 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ + log_k 3.500 #95SPA/BRU + delta_h 16.575 #kJ/mol + # Enthalpy of formation: -1583.964 #kJ/mol + -analytic 6.40381E+0 0E+0 -8.65771E+2 0E+0 0E+0 + +1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- + log_k 5.200 #95SPA/BRU + delta_h 24.910 #kJ/mol + # Enthalpy of formation: -2484.969 #kJ/mol + -analytic 9.56404E+0 0E+0 -1.30114E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000Br- = SmBr+2 + log_k 0.230 #96FAL/REA + delta_h 17.023 #kJ/mol + # Enthalpy of formation: -795.586 #kJ/mol + -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 + +1.000Sm+3 + 1.000Cl- = SmCl+2 + log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 #kJ/mol + # Enthalpy of formation: -836.002 #kJ/mol + -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 + +1.000Sm+3 + 1.000F- = SmF+2 + log_k 4.210 #07LUO/BYR + delta_h 24.180 #kJ/mol + # Enthalpy of formation: -1002.369 #kJ/mol + -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 + +1.000Sm+3 + 2.000F- = SmF2+ + log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.850 #kJ/mol + # Enthalpy of formation: -1343.049 #kJ/mol + -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 + +1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- + log_k 8.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 + log_k 11.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 + log_k 24.600 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- + log_k 23.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- + log_k 13.400 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ + log_k -3.530 #12GAM/GAJ + delta_h 18.612 #kJ/mol + # Enthalpy of formation: -276.835 #kJ/mol + -analytic -2.69322E-1 0E+0 -9.72171E+2 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 + log_k -7.680 #12GAM/GAJ + delta_h 40.762 #kJ/mol + # Enthalpy of formation: -540.515 #kJ/mol + -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 + +1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- + log_k -61.190 #13COL/GRI + delta_h 344.633 #kJ/mol + # Enthalpy of formation: -522.474 #kJ/mol + -analytic -8.12979E-1 0E+0 -1.80014E+4 0E+0 0E+0 + +1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 + log_k 7.540 + delta_h -49.215 #kJ/mol + # Enthalpy of formation: -1224.035 #kJ/mol + -analytic -1.08209E+0 0E+0 2.57067E+3 0E+0 0E+0 + +1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- + log_k -1.060 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 + log_k -11.130 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl + log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Ox-2 = Sn(Ox) + log_k 6.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 + log_k 12.900 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 + log_k 17.100 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000SO4-2 = Sn(SO4) + log_k 3.430 #12GAM/GAJ + delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ + # Enthalpy of formation: -902.057 #kJ/mol + -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 + +3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 + log_k -5.600 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Br- = SnBr+ + log_k 1.330 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000Br- = SnBr2 + log_k 1.970 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 3.000Br- = SnBr3- + log_k 1.930 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000Cl- = SnCl+ + log_k 1.520 #12GAM/GAJ + delta_h 12.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -163.997 #kJ/mol + -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000Cl- = SnCl2 + log_k 2.170 #12GAM/GAJ + delta_h 19.700 #kJ/mol #12GAM/GAJ + # Enthalpy of formation: -324.077 #kJ/mol + -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 + +1.000Sn+2 + 3.000Cl- = SnCl3- + log_k 2.130 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 4.000Cl- = SnCl4-2 + log_k 2.030 #12GAM/GAJ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000F- = SnF+ + log_k 5.250 #12GAM/GAJ + delta_h -9.579 #kJ/mol + # Enthalpy of formation: -354.546 #kJ/mol + -analytic 3.57183E+0 0E+0 5.00345E+2 0E+0 0E+0 + +1.000Sn+2 + 2.000F- = SnF2 + log_k 8.890 #12GAM/GAJ + delta_h -9.968 #kJ/mol + # Enthalpy of formation: -690.285 #kJ/mol + -analytic 7.14368E+0 0E+0 5.20664E+2 0E+0 0E+0 + +1.000Sn+2 + 3.000F- = SnF3- + log_k 11.500 #12GAM/GAJ + delta_h -4.478 #kJ/mol + # Enthalpy of formation: -1020.145 #kJ/mol + -analytic 1.07155E+1 0E+0 2.33902E+2 0E+0 0E+0 + +1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 + log_k 2.290 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 1.000I- = SnI+ + log_k 1.740 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 + 2.000I- = SnI2 + log_k 2.690 #68HAI/JOH1 recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- + log_k -1.560 #00CIA/IUL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000CO3-2 = Sr(CO3) + log_k 2.810 #84BUS/PLU + delta_h 21.824 #kJ/mol + # Enthalpy of formation: -1204.306 #kJ/mol + -analytic 6.6334E+0 0E+0 -1.13995E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- + log_k 4.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.780 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 + log_k 4.840 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cn- = Sr(Cn)+ + log_k 0.710 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Cn- = Sr(Cn)2 + log_k 0.200 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 + log_k 10.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ + log_k 12.460 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.830 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ + log_k 11.510 #84BUS/PLUS + delta_h 10.598 #kJ/mol + # Enthalpy of formation: -1215.533 #kJ/mol + -analytic 1.33667E+1 0E+0 -5.53571E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- + log_k 14.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ + log_k 5.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) + log_k -4.700 #97MAR/SMI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000IO3- = Sr(IO3)+ + log_k 0.330 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000IO3- = Sr(IO3)2 + log_k -0.550 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 + log_k -0.550 #estimation NEA87 08/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000NO3- = Sr(NO3)+ + log_k 0.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000NO3- = Sr(NO3)2 + log_k 0.310 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- + log_k 6.250 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ + log_k -13.290 #76BAE/MES + delta_h 82.609 #kJ/mol + # Enthalpy of formation: -754.12 #kJ/mol + -analytic 1.18245E+0 0E+0 -4.31496E+3 0E+0 0E+0 + +1.000Sr+2 + 1.000Ox-2 = Sr(Ox) + log_k 2.540 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 + log_k 3.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- + log_k -13.560 #96BOU1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.400 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) + log_k 2.040 #76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000SO4-2 = Sr(SO4) + log_k 2.300 #06BLA/IGN + delta_h 7.029 #kJ/mol #06BLA/IGN + # Enthalpy of formation: -1453.211 #kJ/mol + -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 + +2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) + log_k 0.380 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ + log_k 1.550 #80BAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000Cl- = SrCl+ + log_k 0.230 #96BOU1 + delta_h 4.924 #kJ/mol + # Enthalpy of formation: -713.054 #kJ/mol + -analytic 1.09265E+0 0E+0 -2.57198E+2 0E+0 0E+0 + +1.000Sr+2 + 1.000F- = SrF+ + log_k 0.300 + delta_h 16.740 #kJ/mol + # Enthalpy of formation: -869.51 #kJ/mol + -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 + +1.000Sr+2 + 2.000F- = SrF2 + log_k 2.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 1.000I- = SrI+ + log_k 0.140 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 + +1.000Sr+2 + 2.000I- = SrI2 + log_k -0.040 #estimation NEA87 01/02/95 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 + log_k 19.260 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- + log_k 10.960 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) + log_k 5.550 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 + log_k 19.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 + log_k 13.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ + log_k 2.790 + delta_h 4.020 #kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.47 #kJ/mol + -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) + log_k 9.800 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 + log_k 13.660 #06XIA/HES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 + +1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 + log_k 2.580 #97NGU/LAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 + log_k 5.240 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 + log_k 9.440 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ + log_k 12.560 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000Acetate- = Th(Acetate)4 + log_k 14.380 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000Acetate- = Th(Acetate)5- + log_k 15.370 #11RIC/GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 + log_k 31.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Cit-3 = Th(Cit)+ + log_k 16.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 + log_k 25.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Edta-4 = Th(Edta) + log_k 26.950 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 + log_k 5.590 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 + log_k 10.480 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 + log_k 4.030 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ + log_k 28.700 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 + log_k 11.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 + log_k 18.130 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 + log_k 24.300 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 + log_k 9.320 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 + log_k 16.070 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 + log_k 19.630 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000NO3- = Th(NO3)+3 + log_k 1.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000NO3- = Th(NO3)2+2 + log_k 2.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Nta-3 = Th(Nta)+ + log_k 17.150 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 + log_k 21.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- + log_k 19.500 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) + log_k 25.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.52E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 + log_k -2.500 #09RAN/FUG + delta_h 44.200 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 #kJ/mol + -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) + log_k 2.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 + log_k 8.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- + log_k 35.200 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.52E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 + log_k -6.200 #09RAN/FUG + delta_h 85.700 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 #kJ/mol + -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- + log_k -3.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) + log_k -6.700 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) + log_k -5.650 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- + log_k -4.900 #09RAI/YUI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ + log_k -11.000 #10GRI/RIB + delta_h 125.623 #kJ/mol + # Enthalpy of formation: -1500.554 #kJ/mol + -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 + log_k -17.400 #09RAN/FUG + delta_h 152.688 #kJ/mol + # Enthalpy of formation: -1759.319 #kJ/mol + -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 + log_k -15.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- + log_k -11.800 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000HGlu- + 4.000H2O - 4.000H+ = Th(OH)4(HGlu)2-2 + log_k -9.900 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- + log_k -13.200 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 + log_k -10.400 #13COL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 + log_k 9.700 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Ox-2 = Th(Ox)2 + log_k 16.000 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 + log_k 22.200 #08SAS/TAK; 09KOB/SAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 + log_k 6.170 #09RAN/FUG + delta_h 20.920 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 #kJ/mol + -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 + +1.000Th+4 + 2.000SO4-2 = Th(SO4)2 + log_k 9.690 #09RAN/FUG + delta_h 40.380 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 #kJ/mol + -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 + +1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 + log_k 10.750 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 + log_k 8.490 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 + log_k 12.920 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 + log_k 16.620 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 + log_k -5.900 #09RAN/FUG + delta_h 58.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 #kJ/mol + -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 + +2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 + log_k -6.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 + log_k 26.240 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 + log_k -26.600 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 + +4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 + log_k -20.400 #09RAN/FUG + delta_h 243.000 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 #kJ/mol + -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 + +6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 + log_k -36.800 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 + +6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 + log_k -36.800 #09RAN/FUG + delta_h 472.800 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 #kJ/mol + -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 + +1.000Th+4 + 1.000Cl- = ThCl+3 + log_k 1.700 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 1.000F- = ThF+3 + log_k 8.870 #09RAN/FUG + delta_h -0.400 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 #kJ/mol + -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 + +1.000Th+4 + 2.000F- = ThF2+2 + log_k 15.630 #09RAN/FUG + delta_h -3.300 #kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 #kJ/mol + -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 + +1.000Th+4 + 3.000F- = ThF3+ + log_k 20.670 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Th+4 + 4.000F- = ThF4 + log_k 25.580 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Acetate- = U(Acetate)+3 + log_k 5.640 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Acetate- = U(Acetate)2+2 + log_k 9.810 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 4.000CO3-2 = U(CO3)4-4 + log_k 35.120 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 5.000CO3-2 = U(CO3)5-6 + log_k 34.000 #03GUI/FAN + delta_h -20.000 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 #kJ/mol + -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 + +1.000U+4 + 1.000Edta-4 = U(Edta) + log_k 29.500 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000NO3- = U(NO3)+3 + log_k 1.470 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000NO3- = U(NO3)2+2 + log_k 2.300 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Nta-3 = U(Nta)+ + log_k 20.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- + log_k 24.600 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 + log_k -0.540 #92GRE/FUG + delta_h 46.910 #kJ/mol + # Enthalpy of formation: -830.12 #kJ/mol + -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 + log_k 16.500 #63ERM/KRO + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 + log_k -1.100 #01NEC/KIM + delta_h 59.974 #kJ/mol + # Enthalpy of formation: -1102.886 #kJ/mol + -analytic 9.40698E+0 0E+0 -3.13266E+3 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) + log_k 0.290 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) + log_k 0.290 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- + log_k 2.400 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ + log_k -4.700 #01NEC/KIM + delta_h 82.944 #kJ/mol + # Enthalpy of formation: -1365.746 #kJ/mol + -analytic 9.83114E+0 0E+0 -4.33246E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 + log_k -10.000 #03GUI/FAN + delta_h 109.881 #kJ/mol + # Enthalpy of formation: -1624.639 #kJ/mol + -analytic 9.2503E+0 0E+0 -5.73948E+3 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- + log_k -5.940 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- + log_k -6.700 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.100 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 2.000Ox-2 = U(Ox)2 + log_k 18.630 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 3.000Ox-2 = U(Ox)3-2 + log_k 24.190 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000SO4-2 = U(SO4)+2 + log_k 6.580 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 #kJ/mol + -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000U+4 + 2.000SO4-2 = U(SO4)2 + log_k 10.510 #92GRE/FUG + delta_h 32.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 #kJ/mol + -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 + +1.000U+4 + 1.000Br- = UBr+3 + log_k 1.460 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Cl- = UCl+3 + log_k 1.720 #92GRE/FUG + delta_h -19.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 #kJ/mol + -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 + +1.000U+4 + 1.000F- = UF+3 + log_k 9.420 #03GUI/FAN + delta_h -5.600 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 #kJ/mol + -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 + +1.000U+4 + 2.000F- = UF2+2 + log_k 16.560 #03GUI/FAN + delta_h -3.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 #kJ/mol + -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 + +1.000U+4 + 3.000F- = UF3+ + log_k 21.890 #03GUI/FAN + delta_h 0.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 #kJ/mol + -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 + +1.000U+4 + 4.000F- = UF4 + log_k 26.340 #03GUI/FAN + delta_h -8.429 #kJ/mol + # Enthalpy of formation: -1941.029 #kJ/mol + -analytic 2.48633E+1 0E+0 4.40277E+2 0E+0 0E+0 + +1.000U+4 + 5.000F- = UF5- + log_k 27.730 #03GUI/FAN + delta_h -11.624 #kJ/mol + # Enthalpy of formation: -2279.574 #kJ/mol + -analytic 2.56936E+1 0E+0 6.07163E+2 0E+0 0E+0 + +1.000U+4 + 6.000F- = UF6-2 + log_k 29.800 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000I- = UI+3 + log_k 1.250 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ + log_k 3.020 #11RIC/GRI + delta_h -35.366 #kJ/mol + # Enthalpy of formation: -1540.376 #kJ/mol + -analytic -3.17585E+0 0E+0 1.84729E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 + log_k 5.200 #11RIC/GRI + delta_h -34.958 #kJ/mol + # Enthalpy of formation: -2025.978 #kJ/mol + -analytic -9.2437E-1 0E+0 1.82598E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- + log_k 7.030 #11RIC/GRI + delta_h -45.947 #kJ/mol + # Enthalpy of formation: -2522.977 #kJ/mol + -analytic -1.01956E+0 0E+0 2.39998E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000CO3-2 = UO2(CO3) + log_k 9.940 #03GUI/FAN + delta_h 5.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 #kJ/mol + -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 + log_k 16.610 #03GUI/FAN + delta_h 18.500 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 #kJ/mol + -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 + log_k 21.840 #03GUI/FAN + delta_h -39.200 #kJ/mol + # Enthalpy of formation: -3083.89 #kJ/mol + -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 + +1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 + log_k 6.950 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- + log_k 8.960 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 + log_k 13.700 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 + 1.000UO2+2 + 2.000H+ = UO2(H2AsO4)+ + log_k 21.960 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 + log_k 41.530 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.930 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.260 #92GRE/FUG + delta_h -15.340 #kJ/mol + # Enthalpy of formation: -2336.94 #kJ/mol + -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.920 #92GRE/FUG + delta_h -51.871 #kJ/mol + # Enthalpy of formation: -6902.925 #kJ/mol + -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.900 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000AsO4-3 + 1.000UO2+2 + 1.000H+ = UO2(HAsO4) + log_k 18.760 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) + log_k 11.360 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- + log_k 19.610 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ + log_k 3.700 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 + log_k 6.600 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- + log_k 8.500 #04RAO/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) + log_k 9.000 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) + log_k 0.030 #92GRE/FUG + delta_h 2.795 #kJ/mol + # Enthalpy of formation: -4408.507 #kJ/mol + -analytic 5.19662E-1 0E+0 -1.45993E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 + log_k 38.400 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.84E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000NO3- = UO2(NO3)+ + log_k 0.100 #08RAO/TIA + delta_h 3.900 #kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 #kJ/mol + -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- + log_k 10.800 #95AKR/BOU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- + log_k 0.630 #56GRI/PTI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ + log_k -5.250 #03GUI/FAN + delta_h 43.458 #kJ/mol + # Enthalpy of formation: -1261.372 #kJ/mol + -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 + log_k -12.150 #03GUI/FAN + delta_h 111.160 #kJ/mol + # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA + -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 + +1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- + log_k -20.250 #03GUI/FAN + delta_h 148.060 #kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 #kJ/mol + -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.100 #06GAO/MON + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 + log_k -32.400 #03GUI/FAN + delta_h 156.138 #kJ/mol + # Enthalpy of formation: -2006.182 #kJ/mol + -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Ox-2 = UO2(Ox) + log_k 7.130 #05HUM/AND + delta_h 25.360 #kJ/mol + # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND + -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 + log_k 11.650 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 + log_k 13.800 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- + log_k -6.330 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) + log_k 5.560 #11GRI/COL3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) + log_k 2.800 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO3-2 = UO2(SO3) + log_k 6.600 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SO4-2 = UO2(SO4) + log_k 3.150 #03GUI/FAN + delta_h 19.500 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 #kJ/mol + -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 + +1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 + log_k 4.140 #03GUI/FAN + delta_h 35.100 #kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 #kJ/mol + -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 + +1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 + log_k 3.020 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) + log_k 2.740 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) + log_k 5.280 #13GRI/CAM + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- = UO2Br+ + log_k 0.220 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 + +1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ + log_k -16.570 #92GRE/FUG + delta_h 73.011 #kJ/mol + # Enthalpy of formation: -1085.6 #kJ/mol + -analytic -3.77904E+0 0E+0 -3.81362E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- = UO2Cl+ + log_k 0.170 #92GRE/FUG + delta_h 8.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 #kJ/mol + -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 + +1.000UO2+2 + 2.000Cl- = UO2Cl2 + log_k -1.100 #92GRE/FUG + delta_h 15.000 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 #kJ/mol + -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 + +1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ + log_k -16.770 #92GRE/FUG + delta_h 77.381 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 #kJ/mol + -analytic -3.21345E+0 0E+0 -4.04189E+3 0E+0 0E+0 + +1.000UO2+2 + 1.000F- = UO2F+ + log_k 5.160 #03GUI/FAN + delta_h 1.700 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 #kJ/mol + -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 + +1.000UO2+2 + 2.000F- = UO2F2 + log_k 8.830 #03GUI/FAN + delta_h 2.100 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 #kJ/mol + -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 + +1.000UO2+2 + 3.000F- = UO2F3- + log_k 10.900 #03GUI/FAN + delta_h 2.350 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 #kJ/mol + -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 + +1.000UO2+2 + 4.000F- = UO2F4-2 + log_k 11.840 #03GUI/FAN + delta_h 0.290 #kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 #kJ/mol + -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 + +1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ + log_k 19.410 #92GRE/FUG + delta_h -134.919 #kJ/mol + # Enthalpy of formation: -1228.9 #kJ/mol + -analytic -4.22676E+0 0E+0 7.0473E+3 0E+0 0E+0 + +1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.840 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 + +1.000U+4 + 1.000Ox-2 = UOx+2 + log_k 10.670 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ + log_k 57.230 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.723E+1 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 + log_k 113.710 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.1371E+2 0E+0 0E+0 0E+0 0E+0 + +1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) + log_k 2.160 #05OLI/NOL + delta_h 4.600 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 #kJ/mol + -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 + +4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 + log_k 42.900 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 + +2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 + log_k 2.640 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 + +- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 + log_k 0.320 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 + +- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 + log_k 0.980 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 + log_k -2.190 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 + +- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 + log_k -29.000 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 + +2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 + log_k 11.540 #05BRO/CUR + delta_h 67.380 #kJ/mol + # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR + -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 + +3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 + log_k 14.300 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 + +- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 + log_k 0.400 #05BRO/CUR + delta_h -1.980 #kJ/mol + # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR + -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 + +- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ + log_k 12.580 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 + +- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 + log_k 8.390 #05BRO/CUR + delta_h 301.120 #kJ/mol + # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR + -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 + +1.000Cl- + 1.000Zr+4 = ZrCl+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +2.000Cl- + 1.000Zr+4 = ZrCl2+2 + log_k 2.170 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 + +1.000F- + 1.000Zr+4 = ZrF+3 + log_k 10.120 #05BRO/CUR + delta_h -17.500 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 #kJ/mol + -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 + +2.000F- + 1.000Zr+4 = ZrF2+2 + log_k 18.550 #05BRO/CUR + delta_h -16.800 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 #kJ/mol + -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 + +3.000F- + 1.000Zr+4 = ZrF3+ + log_k 24.720 #05BRO/CUR + delta_h -11.200 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 #kJ/mol + -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 + +4.000F- + 1.000Zr+4 = ZrF4 + log_k 30.110 #05BRO/CUR + delta_h -22.000 #kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 #kJ/mol + -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 + +5.000F- + 1.000Zr+4 = ZrF5- + log_k 34.600 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 + +6.000F- + 1.000Zr+4 = ZrF6-2 + log_k 38.110 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 + +1.000NO3- + 1.000Zr+4 = ZrNO3+3 + log_k 1.590 #05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 + +1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 + log_k 7.040 #05BRO/CUR + delta_h 36.940 #kJ/mol + # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR + -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 + + + + +PHASES + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O + log_k -29.010 + delta_h -102.450 #kJ/mol + # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG + -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 + log_k -27.400 + delta_h -143.880 #kJ/mol + # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG + -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k 2.800 + delta_h -170.900 #kJ/mol + # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG + -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -14.150 #92SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k -10.200 + delta_h -48.780 #kJ/mol + # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN + -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 + +Acanthite +Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- + log_k -36.070 + delta_h 224.768 #kJ/mol + # Enthalpy of formation: -29.488 #kJ/mol + -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 + +Acmite +NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O + log_k 0.920 + delta_h -55.568 #kJ/mol + # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM + -analytic -8.81508E+0 0E+0 2.90251E+3 0E+0 0E+0 + +Afwillite +Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O + log_k 49.420 #10BLA/BOU1 + delta_h -269.228 #kJ/mol + # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 + -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 + +Ag(OH)(s) +Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O + log_k 6.300 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 + +Ag(SeCn)(cr) +Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -70.020 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.002E+1 0E+0 0E+0 0E+0 0E+0 + +Ag(s) +Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 7.985 + delta_h -34.092 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic 2.01243E+0 0E+0 1.78072E+3 0E+0 0E+0 + +Ag2(CO3)(s) +Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 + log_k -11.050 + delta_h 42.073 #kJ/mol + # Enthalpy of formation: -505.723 #kJ/mol + -analytic -3.67914E+0 0E+0 -2.19762E+3 0E+0 0E+0 + +Ag2(MoO4)(s) +Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 + log_k -11.460 + delta_h 55.354 #kJ/mol + # Enthalpy of formation: -840.774 #kJ/mol + -analytic -1.76241E+0 0E+0 -2.89134E+3 0E+0 0E+0 + +Ag2(SO4)(s) +Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 + log_k -5.010 + delta_h 18.162 #kJ/mol + # Enthalpy of formation: -715.922 #kJ/mol + -analytic -1.82816E+0 0E+0 -9.48666E+2 0E+0 0E+0 + +Ag2(SeO3)(s) +Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 + log_k -15.800 #05OLI/NOL + delta_h 67.860 #kJ/mol + # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL + -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 + +Ag2(SeO4)(s) +Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 + log_k -7.860 #05OLI/NOL + delta_h 30.590 #kJ/mol + # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL + -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 + +Ag2Se(alfa) +Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- + log_k -42.850 + delta_h 266.009 #kJ/mol + # Enthalpy of formation: -40.129 #kJ/mol + -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 + +Ag3(PO4)(s) +Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- + log_k 2.010 #03BÖT in 76SMI/MAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 + +AgBr(s) +AgBr = 1.000Ag+ + 1.000Br- + log_k -12.290 + delta_h 84.725 #kJ/mol + # Enthalpy of formation: -100.345 #kJ/mol + -analytic 2.55316E+0 0E+0 -4.42549E+3 0E+0 0E+0 + +AgCl(cr) +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.750 + delta_h 65.720 #kJ/mol + # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG + -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 + +AgI(s) +AgI = 1.000Ag+ + 1.000I- + log_k -16.040 + delta_h 110.764 #kJ/mol + # Enthalpy of formation: -61.754 #kJ/mol + -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 + +Al(PO4)(cr) +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -2.940 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1822.8 #kJ/mol + -analytic -2.94E+0 0E+0 0E+0 0E+0 0E+0 + +Al(PO4):2H2O(s) +Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k -2.510 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 + +Al(s) +Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 149.915 + delta_h -958.045 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95POK/HEL + -analytic -1.79269E+1 0E+0 5.00421E+4 0E+0 0E+0 + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 + log_k -37.375 #620BRG91.025 ANDRA 21.10.94 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.7375E+1 0E+0 0E+0 0E+0 0E+0 + +Alabandite +MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- + log_k 0.900 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +Alamosite +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.170 + delta_h -29.451 #kJ/mol + # Enthalpy of formation: -1144.993 #kJ/mol #98CHA + -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 + +Albite-high +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 4.140 + delta_h -95.623 #kJ/mol + # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE + -analytic -1.26124E+1 0E+0 4.99473E+3 0E+0 0E+0 + +Albite-low +NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 2.740 + delta_h -82.813 #kJ/mol + # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE + -analytic -1.17682E+1 0E+0 4.32562E+3 0E+0 0E+0 + +Am(CO3)(OH)(am) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -6.200 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O + log_k -11.510 + delta_h -25.260 #kJ/mol + # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG + -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O + log_k -8.400 #03GUI/FAN + delta_h -37.775 #kJ/mol + # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN + -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O + log_k -21.000 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + +Am(OH)3(am) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 + +Am(OH)3(cr) +Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O + log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol + # Enthalpy of formation: -1353.2 #kJ/mol + -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 + +Am(PO4):xH2O(am) +Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- + log_k -5.230 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 + +Am(cr) +Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 169.375 + delta_h -1036.345 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #95SIL/BID + -analytic -1.21845E+1 0E+0 5.4132E+4 0E+0 0E+0 + +Am2(CO3)3(cr) +Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 + log_k -33.400 #95SIL/BID + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 + +Am2O3(cr) +Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O + log_k 53.150 + delta_h -400.490 #kJ/mol + # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID + -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 + +AmBr3(cr) +AmBr3 = 1.000Am+3 + 3.000Br- + log_k 23.930 + delta_h -176.930 #kJ/mol + # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN + -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 + +AmCl3(cr) +AmCl3 = 1.000Am+3 + 3.000Cl- + log_k 15.280 + delta_h -140.140 #kJ/mol + # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID + -analytic -9.27144E+0 0E+0 7.32001E+3 0E+0 0E+0 + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- + log_k 12.560 + delta_h -59.720 #kJ/mol + # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN + -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 + +AmF3(cr) +AmF3 = 1.000Am+3 + 3.000F- + log_k -13.400 + delta_h -28.750 #kJ/mol + # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN + -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 + +AmI3(cr) +AmI3 = 1.000Am+3 + 3.000I- + log_k 25.300 + delta_h -172.040 #kJ/mol + # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN + -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 + +AmO2(cr) +AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 + log_k 12.715 + delta_h -116.279 #kJ/mol + # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID + -analytic -7.65609E+0 0E+0 6.07364E+3 0E+0 0E+0 + +AmO2OH(am) +AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O + log_k 5.300 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 + +AmOBr(cr) +AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O + log_k 15.980 + delta_h -136.940 #kJ/mol + # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN + -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 + +AmOCl(cr) +AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O + log_k 12.260 + delta_h -119.810 #kJ/mol + # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID + -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 + +Amesite +Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 69.420 + delta_h -766.388 #kJ/mol + # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR + -analytic -6.48452E+1 0E+0 4.00312E+4 0E+0 0E+0 + +Amesite-Fe +Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O + log_k 57.040 + delta_h -686.828 #kJ/mol + # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR + -analytic -6.32869E+1 0E+0 3.58755E+4 0E+0 0E+0 + +Analcime +Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O + log_k 6.650 + delta_h -102.689 #kJ/mol + # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV + -analytic -1.13403E+1 0E+0 5.36381E+3 0E+0 0E+0 + +Anapaite +Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k 5.020 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 + +Anglesite +Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 + log_k -7.850 + delta_h 11.550 #kJ/mol + # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG + -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 + +Anhydrite +Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 + log_k -4.440 + delta_h -17.940 #kJ/mol + # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM + -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 + +Annite +KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 32.770 + delta_h -313.152 #kJ/mol + # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN + -analytic -2.20918E+1 0E+0 1.6357E+4 0E+0 0E+0 + +Anorthite +CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) + log_k 25.310 + delta_h -314.358 #kJ/mol + # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE + -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.940 + delta_h 13.990 #kJ/mol + # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR + -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 + +Antigorite +Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O + log_k 500.160 + delta_h -3822.746 #kJ/mol + # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW + -analytic -1.69555E+2 0E+0 1.99676E+5 0E+0 0E+0 + +Aragonite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.310 + delta_h -10.454 #kJ/mol + # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR + -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 + +Arcanite +K2SO4 = 2.000K+ + 1.000SO4-2 + log_k -1.850 + delta_h 24.080 #kJ/mol + # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM + -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 + +Artinite +Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O + log_k 9.810 + delta_h -117.780 #kJ/mol + # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB + -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 + +As(s) +As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 + log_k 54.885 + delta_h -444.228 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.29402E+1 0E+0 2.32036E+4 0E+0 0E+0 + +As2O5(s) +As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O + log_k -35.340 + delta_h 10.640 #kJ/mol + # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR + -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 + +B(OH)3(cr) +B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O + log_k -9.310 + delta_h 35.514 #kJ/mol + # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG + -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 + +B(cr) +B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 + log_k 100.415 + delta_h -621.441 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -8.45654E+0 0E+0 3.24601E+4 0E+0 0E+0 + +B2O3(am) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -10.630 + delta_h -6.711 #kJ/mol + # Enthalpy of formation: -1254.371 #kJ/mol + -analytic -1.18057E+1 0E+0 3.50539E+2 0E+0 0E+0 + +B2O3(cr) +B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O + log_k -12.740 + delta_h 12.418 #kJ/mol + # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG + -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O + log_k 23.870 + delta_h -52.509 #kJ/mol + # Enthalpy of formation: -3340.591 #kJ/mol + -analytic 1.46708E+1 0E+0 2.74273E+3 0E+0 0E+0 + +Ba(SeO3)(s) +Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 + log_k -6.500 #05OLI/NOL + delta_h -5.260 #kJ/mol + # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL + -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 + +Ba(SeO4)(cr) +Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 + log_k -7.560 #05OLI/NOL + delta_h 5.700 #kJ/mol + # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL + -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 + +Ba(cr) +Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 140.690 + delta_h -814.563 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.0151E+0 0E+0 4.25475E+4 0E+0 0E+0 + +BaCl2(cr) +BaCl2 = 1.000Ba+2 + 2.000Cl- + log_k 2.300 + delta_h -13.760 #kJ/mol + # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID + -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 + +BaCl2:2H2O(s) +BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O + log_k -0.340 + delta_h 19.418 #kJ/mol + # Enthalpy of formation: -1460.038 #kJ/mol + -analytic 3.06188E+0 0E+0 -1.01427E+3 0E+0 0E+0 + +BaCl2:H2O(s) +BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O + log_k 0.280 + delta_h 5.746 #kJ/mol + # Enthalpy of formation: -1160.536 #kJ/mol + -analytic 1.28665E+0 0E+0 -3.00134E+2 0E+0 0E+0 + +BaF2(cr) +BaF2 = 1.000Ba+2 + 2.000F- + log_k -6.320 + delta_h 1.631 #kJ/mol + # Enthalpy of formation: -1207.131 #kJ/mol + -analytic -6.03426E+0 0E+0 -8.51929E+1 0E+0 0E+0 + +BaHPO4(s) +BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- + log_k -0.190 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol + # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA + -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 + +BaMoO4(s) +BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 + log_k -7.830 + delta_h 13.822 #kJ/mol + # Enthalpy of formation: -1545.622 #kJ/mol + -analytic -5.40849E+0 0E+0 -7.21972E+2 0E+0 0E+0 + +BaO(cr) +BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O + log_k 48.070 + delta_h -272.530 #kJ/mol + # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID + -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 + +BaS(s) +BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- + log_k 15.660 + delta_h -90.248 #kJ/mol + # Enthalpy of formation: -460.852 #kJ/mol + -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 + +Barite +Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 + log_k -9.970 #85LAN/MEL in 90NOR/PLU + delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 #kJ/mol + -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 #06BLA/PIA + delta_h -17.358 #kJ/mol + # Enthalpy of formation: -1577.897 #kJ/mol + -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 + +Bassetite +Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + log_k -1.070 #65MUT/HIR + delta_h -36.464 #kJ/mol + # Enthalpy of formation: -8996.928 #kJ/mol + -analytic -7.45821E+0 0E+0 1.90464E+3 0E+0 0E+0 + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 29.000 #97CAS/BRU + delta_h -378.310 #kJ/mol + # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI + -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O + log_k 40.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.770 + delta_h -207.635 #kJ/mol + # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE + -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 4.600 + delta_h -189.102 #kJ/mol + # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE + -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.230 + delta_h -208.815 #kJ/mol + # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE + -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 5.100 + delta_h -197.720 #kJ/mol + # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE + -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 + +Beidellite_SBld-1 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O + log_k 7.590 + delta_h -224.486 #kJ/mol + # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA + -analytic -3.17382E+1 0E+0 1.17257E+4 0E+0 0E+0 + +Beidellite_SBld-1(4.576H2O) +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O + log_k 4.290 + delta_h -193.685 #kJ/mol + # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA + -analytic -2.96421E+1 0E+0 1.01169E+4 0E+0 0E+0 + +Berlinite +Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + log_k -0.570 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 + +Berndtite +SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- + log_k -37.560 + delta_h 87.401 #kJ/mol + # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ + -analytic -2.2248E+1 0E+0 -4.56527E+3 0E+0 0E+0 + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 = 2.000Al+3 + 1.000H4(SiO4) + 2.000Fe+2 + 5.000H2O - 10.000H+ + log_k 34.560 + delta_h -376.684 #kJ/mol + # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE + -analytic -3.14321E+1 0E+0 1.96755E+4 0E+0 0E+0 + +Berthierine(FeIII) +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O + log_k 28.800 + delta_h -300.177 #kJ/mol + # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE + -analytic -2.37887E+1 0E+0 1.56793E+4 0E+0 0E+0 + +Berthierine_ISGS +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.644Al+3 + 1.332H4(SiO4) + 1.440Fe+2 + 3.672H2O - 8.672H+ + log_k 27.930 + delta_h -318.385 #kJ/mol + # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 + -analytic -2.78486E+1 0E+0 1.66304E+4 0E+0 0E+0 + +Berthierine_Lorraine +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O + log_k 1.030 + delta_h -162.510 #kJ/mol + # Enthalpy of formation: -3732.9 #kJ/mol #08GAI + -analytic -2.74405E+1 0E+0 8.48848E+3 0E+0 0E+0 + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.350 + delta_h 11.840 #kJ/mol + # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ + -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 + +Bischofite +MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O + log_k 4.460 #84HAR/MOL + delta_h -8.710 #kJ/mol + # Enthalpy of formation: -2507.43 #kJ/mol + -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.350 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 + +Boehmite +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 7.620 + delta_h -113.660 #kJ/mol + # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM + -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 + +Brucite +Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O + log_k 17.100 #03ALT/MET + delta_h -114.160 #kJ/mol + # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM + -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 + +Brushite +Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O + log_k 0.600 #84NAN + delta_h -7.375 #kJ/mol + # Enthalpy of formation: -2409.885 #kJ/mol + -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 + +Bunsenite +NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O + log_k 12.480 + delta_h -101.142 #kJ/mol + # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG + -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 + +Burkeite +Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 + log_k -0.770 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 + +C(cr) +C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 + log_k 53.830 + delta_h -377.266 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.22641E+1 0E+0 1.97059E+4 0E+0 0E+0 + +C2SH(alpha) +Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O + log_k 35.540 + delta_h -198.104 #kJ/mol + # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 + -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 + +C3AH6 +Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O + log_k 80.320 #10BLA/BOU2 + delta_h -584.260 #kJ/mol + # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV + -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 + +C3FH6 +Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O + log_k 72.390 + delta_h -509.370 #kJ/mol + # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 + -analytic -1.68477E+1 0E+0 2.66062E+4 0E+0 0E+0 + +C4AH13 +Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O + log_k 103.650 #10BLA/BOU2 + delta_h -647.400 #kJ/mol + # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE + -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 + +C4FH13 +Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O + log_k 95.160 + delta_h -569.200 #kJ/mol + # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 + -analytic -4.55941E+0 0E+0 2.97313E+4 0E+0 0E+0 + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O + log_k 11.050 #10BLA/BOU1 + delta_h -47.646 #kJ/mol + # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 + -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O + log_k 19.300 #10BLA/BOU1 + delta_h -88.600 #kJ/mol + # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 + -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O + log_k 28.000 #10BLA/BOU1 + delta_h -133.313 #kJ/mol + # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 + -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 + +Ca(Adipate)(s) +Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 + log_k -3.300 #12GRI/GAR2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 + +Ca(HGlu)2(s) +Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- + log_k -4.190 #99VAN/GLA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 + +Ca(HIsa)2(cr) +Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- + log_k -6.400 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 + +Ca(HPO4)(s) +Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.300 #84NAN + delta_h -24.098 #kJ/mol + # Enthalpy of formation: -1821.502 #kJ/mol + -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 + +Ca(NO3)2(s) +Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- + log_k 5.890 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O + log_k -8.300 #05HUM/AND + delta_h 25.200 #kJ/mol + # Enthalpy of formation: -1970.52 #kJ/mol + -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O + log_k -8.190 #05HUM/AND + delta_h 29.700 #kJ/mol + # Enthalpy of formation: -2260.85 #kJ/mol + -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 + +Ca(Ox):H2O(s) +Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O + log_k -8.730 #05HUM/AND + delta_h 21.500 #kJ/mol + # Enthalpy of formation: -1680.99 #kJ/mol + -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 + +Ca(SO3)(s) +Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 + log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O + log_k -6.400 #05OLI/NOL + delta_h -11.190 #kJ/mol + # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL + -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O + log_k -2.680 #05OLI/NOL + delta_h -9.160 #kJ/mol + # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL + -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 + +Ca(s) +Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 139.840 + delta_h -822.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.30168E+0 0E+0 4.29758E+4 0E+0 0E+0 + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 + log_k -15.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O + log_k 26.530 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 + +Ca2Fe2O5(s) +Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O + log_k 56.760 + delta_h -473.870 #kJ/mol + # Enthalpy of formation: -2138.3 #kJ/mol + -analytic -2.62583E+1 0E+0 2.47519E+4 0E+0 0E+0 + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 + log_k -154.250 + delta_h 764.444 #kJ/mol + # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR + -analytic -2.03254E+1 0E+0 -3.99296E+4 0E+0 0E+0 + +Ca3(AsO4)2:xH2O +Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 + log_k -21.000 #11GRI/COL4 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O + log_k -17.900 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.220 #84NAN + delta_h -125.300 #kJ/mol + # Enthalpy of formation: -4108.9 #kJ/mol + -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 + +Ca3B2O6(s) +Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O + log_k 40.580 + delta_h -318.306 #kJ/mol + # Enthalpy of formation: -3429.266 #kJ/mol + -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 47.870 + delta_h -416.718 #kJ/mol + # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR + -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O + log_k 71.360 #01PER/PAL + delta_h -545.980 #kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 #kJ/mol + -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O + log_k 68.730 #84HAR/MOL + delta_h -271.930 #kJ/mol + # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA + -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O + log_k 11.810 #84NAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O + log_k 60.280 #00PER/PAL + delta_h -509.590 #kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 #kJ/mol + -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 + +CaB2O4(s) +CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O + log_k -2.180 + delta_h -58.908 #kJ/mol + # Enthalpy of formation: -2031.004 #kJ/mol + -analytic -1.25002E+1 0E+0 3.07697E+3 0E+0 0E+0 + +CaB4O7(s) +CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -23.440 + delta_h 9.373 #kJ/mol + # Enthalpy of formation: -3360.367 #kJ/mol + -analytic -2.17979E+1 0E+0 -4.89585E+2 0E+0 0E+0 + +CaCO3:H2O(s) +CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O + log_k -7.600 #73HUL/TUR + delta_h -5.770 #kJ/mol + # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR + -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 + +CaCl2:2H2O(cr) +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.950 + delta_h -44.790 #kJ/mol + # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR + -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 + +CaCl2:4H2O(cr) +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.350 + delta_h -11.310 #kJ/mol + # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR + -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 + +CaCl2:H2O(s) +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.850 + delta_h -52.160 #kJ/mol + # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR + -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 #03DEA + delta_h -22.814 #kJ/mol + # Enthalpy of formation: -1399.186 #kJ/mol + -analytic -7.14684E+0 0E+0 1.19166E+3 0E+0 0E+0 + +CaF2:6H2O(s) +CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O + log_k -5.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 + +CaFe2O4(s) +CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O + log_k 21.240 #79ROB + delta_h -263.980 #kJ/mol + # Enthalpy of formation: -1520.34 #kJ/mol + -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 + +CaI2(s) +CaI2 = 1.000Ca+2 + 2.000I- + log_k 22.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 + log_k -30.810 # + delta_h -112.340 #kJ/mol + # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB + -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 + +CaMoO4(s) +CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 + log_k -7.900 + delta_h 1.424 #kJ/mol + # Enthalpy of formation: -1541.424 #kJ/mol + -analytic -7.65053E+0 0E+0 -7.43806E+1 0E+0 0E+0 + +CaO(cr) +CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O + log_k 32.700 + delta_h -193.910 #kJ/mol + # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG + -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 + +CaSn(OH)6(s) +CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O + log_k -0.740 #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O + log_k 23.400 #05ALT/NEC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 + +Cadmoselite +CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- + log_k -18.680 + delta_h 81.480 #kJ/mol + # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL + -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 + +Calcite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -8.480 #82PLUM/BUS + delta_h -10.620 #kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 #kJ/mol + -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 + +Carnallite +KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O + log_k 4.330 #84HAR/MOL + delta_h 9.339 #kJ/mol + # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ + -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 + +Cassiterite +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -15.600 + delta_h -25.529 #kJ/mol + # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ + -analytic -2.00725E+1 0E+0 1.33347E+3 0E+0 0E+0 + +Cattierite +CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -62.970 + delta_h 340.463 #kJ/mol + # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM + -analytic -3.32353E+0 0E+0 -1.77836E+4 0E+0 0E+0 + +Cd(CO3)(s) +Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 + log_k -12.100 #91RAI/FEL1 + delta_h 1.482 #kJ/mol + # Enthalpy of formation: -752.632 #kJ/mol + -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 + +Cd(OH)2(s) +Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O + log_k 13.860 #91RAI/FEL1 + delta_h -87.730 #kJ/mol + # Enthalpy of formation: -559.85 #kJ/mol + -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 + +Cd(SO4)(cr) +Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 + log_k -0.160 + delta_h -51.980 #kJ/mol + # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA + -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.550 + delta_h -20.126 #kJ/mol + # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG + -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 + +Cd(SeCn)2(cr) +Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 + log_k -117.730 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.1773E+2 0E+0 0E+0 0E+0 0E+0 + +Cd(cr) +Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 56.610 + delta_h -355.683 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -5.7029E+0 0E+0 1.85786E+4 0E+0 0E+0 + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 + log_k -32.620 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 + +Cd3(PO4)2(s) +Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- + log_k 8.970 + delta_h -206.960 #kJ/mol + # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM + -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 12.670 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 19.840 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 + +CdB2O4(s) +CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.640 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 + +CdCl2(s) +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.660 + delta_h -18.580 #kJ/mol + # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ + -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol + # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA + -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 + +CdCl2:H2O(cr) +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.690 + delta_h -7.470 #kJ/mol + # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA + -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 + +CdO(s) +CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O + log_k 15.100 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG + -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 + +CdS(s) +CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- + log_k -14.820 #99WAN/TES + delta_h 56.570 #kJ/mol + # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV + -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 + +CdSiO3(cr) +CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 7.790 + delta_h -62.194 #kJ/mol + # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA + -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 + +Celadonite-Fe +KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.220 + delta_h -103.866 #kJ/mol + # Enthalpy of formation: -5478.13 #kJ/mol #02 + -analytic -7.97652E+0 0E+0 5.42529E+3 0E+0 0E+0 + +Celadonite-Mg +KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 10.220 + delta_h -124.256 #kJ/mol + # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID + -analytic -1.15487E+1 0E+0 6.49033E+3 0E+0 0E+0 + +Celestite +Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 + log_k -6.620 #06BLA/IGN + delta_h -2.451 #kJ/mol + # Enthalpy of formation: -1457.788 #kJ/mol + -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 + +Cerussite +Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 + log_k -13.290 + delta_h 27.414 #kJ/mol + # Enthalpy of formation: -701.723 #kJ/mol + -analytic -8.48728E+0 0E+0 -1.43193E+3 0E+0 0E+0 + +Chabazite +CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O + log_k 11.540 + delta_h -209.796 #kJ/mol + # Enthalpy of formation: -7826.44 #kJ/mol #09BLA + -analytic -2.52146E+1 0E+0 1.09584E+4 0E+0 0E+0 + +Chamosite +Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 47.600 + delta_h -504.512 #kJ/mol + # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR + -analytic -4.07866E+1 0E+0 2.63525E+4 0E+0 0E+0 + +Chloroapatite +Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k 5.210 #68VAL/KOG + delta_h -132.541 #kJ/mol + # Enthalpy of formation: -6657.339 #kJ/mol + -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 + +Chromite +FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O + log_k 15.120 + delta_h -268.820 #kJ/mol + # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM + -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 + +Clarkeite +Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O + log_k 9.400 #08GOR/FEI + delta_h -106.300 #kJ/mol + # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL + -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 + +Claudetite +As2O3 = - 3.000H2O + 2.000H3(AsO3) + log_k -1.460 + delta_h 28.240 #kJ/mol + # Enthalpy of formation: -655.15 #kJ/mol + -analytic 3.48743E+0 0E+0 -1.47508E+3 0E+0 0E+0 + +Clausthalite +PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- + log_k -20.530 + delta_h 113.720 #kJ/mol + # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL + -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 + +Clinochlore +Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 61.720 + delta_h -600.772 #kJ/mol + # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR + -analytic -4.35306E+1 0E+0 3.13805E+4 0E+0 0E+0 + +Clinoptilolite_Ca +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O + log_k -2.350 #09BLA + delta_h -68.512 #kJ/mol + # Enthalpy of formation: -6924.658 #kJ/mol + -analytic -1.43528E+1 0E+0 3.57863E+3 0E+0 0E+0 + +Clinoptilolite_K +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O + log_k -1.230 #09BLA + delta_h -60.128 #kJ/mol + # Enthalpy of formation: -6568.749 #kJ/mol + -analytic -1.1764E+1 0E+0 3.1407E+3 0E+0 0E+0 + +Clinoptilolite_Na +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O + log_k -0.090 #09BLA + delta_h -62.470 #kJ/mol + # Enthalpy of formation: -6782.091 #kJ/mol + -analytic -1.10343E+1 0E+0 3.26303E+3 0E+0 0E+0 + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -10.340 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O + log_k -7.780 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 + +Cm(OH)3(am) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 17.900 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + +Cm(OH)3(cr) +Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O + log_k 15.600 #estimated from ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 + +Cm(PO4):xH2O(s) +Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 + log_k -4.970 #estimated by correlation with Ln(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 + +Cm(cr) +Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 168.795 #01KON2 + delta_h -1034.645 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -1.24667E+1 0E+0 5.40432E+4 0E+0 0E+0 + +Cm2(CO3)3(am) +Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 + log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 + +Cm2O3(cr) +Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O + log_k 53.100 + delta_h -403.490 #kJ/mol + # Enthalpy of formation: -1684 #kJ/mol #01KON2 + -analytic -1.75883E+1 0E+0 2.10757E+4 0E+0 0E+0 + +CmCl3(cr) +CmCl3 = 3.000Cl- + 1.000Cm+3 + log_k 15.070 + delta_h -141.840 #kJ/mol + # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR + -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 + +CmF3(cr) +CmF3 = 3.000F- + 1.000Cm+3 + log_k -13.160 + delta_h -32.036 #kJ/mol + # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation + -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 + +CmOCl(cr) +CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O + log_k 9.490 + delta_h -104.710 #kJ/mol + # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR + -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 + +CmOHCO3(am) +CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O + log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O + log_k 0.770 + delta_h -159.200 #kJ/mol + # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ + -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 + +Co(OH)2(s,blue) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.800 #98PLY/ZHA1 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 + +Co(OH)2(s,rose1) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 12.200 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol + # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 + -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 + +Co(OH)2(s,rose2) +Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O + log_k 13.200 #98PLY/ZHA1 + delta_h -93.560 #kJ/mol + # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 + -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.900 #05OLI/NOL + delta_h -20.860 #kJ/mol + # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL + -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.760 #05OLI/NOL + delta_h -3.299 #kJ/mol + # Enthalpy of formation: -2372.781 #kJ/mol + -analytic -2.33796E+0 0E+0 1.72319E+2 0E+0 0E+0 + +Co(cr) +Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 52.730 + delta_h -337.363 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -6.37337E+0 0E+0 1.76217E+4 0E+0 0E+0 + +Co0.84Se(cr) +Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 + log_k -16.178 + delta_h 66.078 #kJ/mol + # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL + -analytic -4.60203E+0 0E+0 -3.45149E+3 0E+0 0E+0 + +Co2SiO4(s) +Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) + log_k 7.350 + delta_h -99.394 #kJ/mol + # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA + -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 + +Co3(AsO4)2(s) +Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 + log_k -27.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 + +Co3(PO4)2(s) +Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- + log_k 4.360 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 + +Co3O4(s) +Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 11.870 + delta_h -117.537 #kJ/mol + # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM + -analytic -8.72157E+0 0E+0 6.13938E+3 0E+0 0E+0 + +CoCl2(s) +CoCl2 = 1.000Co+2 + 2.000Cl- + log_k 8.470 + delta_h -79.220 #kJ/mol + # Enthalpy of formation: -312.54 #kJ/mol #98CHA + -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 + +CoCl2:6H2O(s) +CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O + log_k 2.540 #97MAR/SMI + delta_h 8.060 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 #kJ/mol + -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 + +CoF2(s) +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.390 + delta_h -56.770 #kJ/mol + # Enthalpy of formation: -671.53 #kJ/mol #98CHA + -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 + +CoHPO4(s) +CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.490 #84VIE/TAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 + +CoO(s) +CoO = 1.000Co+2 - 2.000H+ + 1.000H2O + log_k 13.770 + delta_h -105.530 #kJ/mol + # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM + -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 + +CoS(alpha) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -7.440 #90DYR/KRE + delta_h 11.836 #kJ/mol + # Enthalpy of formation: -85.736 #kJ/mol + -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 + +CoS(beta) +CoS = 1.000Co+2 - 1.000H+ + 1.000HS- + log_k -11.070 #90DYR/KRE + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 + +CoSO4(s) +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.010 + delta_h -78.680 #kJ/mol + # Enthalpy of formation: -888.26 #kJ/mol #98CHA + -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 + +CoSO4:6H2O(s) +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol + # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ + -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 + +CoSO4:H2O(s) +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol + # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ + -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 + +CoSe2(cr) +CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -66.080 + delta_h 356.263 #kJ/mol + # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL + -analytic -3.66549E+0 0E+0 -1.86089E+4 0E+0 0E+0 + +Coffinite +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -7.800 + delta_h -61.070 #kJ/mol + # Enthalpy of formation: -1991.326 #kJ/mol + -analytic -1.8499E+1 0E+0 3.1899E+3 0E+0 0E+0 + +Coffinite(am) +U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) + log_k -1.500 #Estimation based on NEA Guidelines + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 35.800 #08GOR/FEI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 + +Corundum +Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O + log_k 18.300 + delta_h -258.590 #kJ/mol + # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG + -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 + +Cotunnite +PbCl2 = 1.000Pb+2 + 2.000Cl- + log_k -4.810 + delta_h 26.160 #kJ/mol + # Enthalpy of formation: -359.4 #kJ/mol #98CHA + -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O - 2.000H+ + log_k 0.890 #04RAI/MOO + delta_h -5.080 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.3509E-5 0E+0 2.65346E+2 0E+0 0E+0 + +Cr(OH)2(cr) +Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O + log_k 11.000 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol + # Enthalpy of formation: -653.82 #kJ/mol + -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 + +Cr(OH)3(cr) +Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O + log_k 7.500 #04RAI/MOO + delta_h -104.751 #kJ/mol + # Enthalpy of formation: -993.238 #kJ/mol + -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 + +Cr(s) +Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 + log_k 89.660 + delta_h -574.989 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -1.10736E+1 0E+0 3.00337E+4 0E+0 0E+0 + +Cr2(SO4)3(s) +Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 + log_k 4.380 + delta_h -277.720 #kJ/mol + # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB + -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 + +Cr2O3(cr) +Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O + log_k 7.750 + delta_h -198.000 #kJ/mol + # Enthalpy of formation: -1140.5 #kJ/mol #04CHI + -analytic -2.69381E+1 0E+0 1.03422E+4 0E+0 0E+0 + +Cr2S3(s) +Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 + log_k 3.260 + delta_h -195.200 #kJ/mol + # Enthalpy of formation: -334.7 #kJ/mol #84PAN + -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 + +CrCl2(cr) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.730 + delta_h -103.500 #kJ/mol + # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR + -analytic -5.4024E+0 0E+0 5.40617E+3 0E+0 0E+0 + +CrCl3(cr) +CrCl3 = 3.000Cl- + 1.000Cr+3 + log_k 20.190 + delta_h -197.300 #kJ/mol + # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR + -analytic -1.43754E+1 0E+0 1.03057E+4 0E+0 0E+0 + +CrO2(cr) +CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 + log_k -8.690 + delta_h 10.797 #kJ/mol + # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI + -analytic -6.79845E+0 0E+0 -5.63966E+2 0E+0 0E+0 + +CrO3(cr) +CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O + log_k -3.020 + delta_h -10.070 #kJ/mol + # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI + -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 + +CrPO4(green) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k -3.060 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 + +CrPO4(purple) +CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + log_k 2.560 #51ZHA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 + +CrS(s) +CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 + log_k 1.660 + delta_h -38.800 #kJ/mol + # Enthalpy of formation: -135.143 #kJ/mol #84PAN + -analytic -5.13746E+0 0E+0 2.02666E+3 0E+0 0E+0 + +Cristobalite +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.160 + delta_h 16.500 #kJ/mol + # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX + -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 + +Crocoite +PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 + log_k -12.550 #42KOL/PER + delta_h 48.940 #kJ/mol + # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC + -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 + +Cronstedtite-Th +Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O + log_k 16.110 + delta_h -253.794 #kJ/mol + # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE + -analytic -2.83527E+1 0E+0 1.32566E+4 0E+0 0E+0 + +Cs(s) +Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 72.555 + delta_h -397.882 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.84926E+0 0E+0 2.07828E+4 0E+0 0E+0 + +Cs2(CO3)(s) +Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 + log_k 9.900 + delta_h -55.348 #kJ/mol + # Enthalpy of formation: -1135.882 #kJ/mol + -analytic 2.03461E-1 0E+0 2.89102E+3 0E+0 0E+0 + +Cs2(SO4)(s) +Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 + log_k 0.580 + delta_h 17.756 #kJ/mol + # Enthalpy of formation: -1443.096 #kJ/mol + -analytic 3.69071E+0 0E+0 -9.27459E+2 0E+0 0E+0 + +Cs2MoO4(s) +Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 + log_k 2.210 + delta_h 1.581 #kJ/mol + # Enthalpy of formation: -1514.581 #kJ/mol + -analytic 2.48698E+0 0E+0 -8.25813E+1 0E+0 0E+0 + +Cs2O(s) +Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O + log_k 89.680 + delta_h -456.100 #kJ/mol + # Enthalpy of formation: -345.73 #kJ/mol + -analytic 9.77483E+0 0E+0 2.38237E+4 0E+0 0E+0 + +CsBr(cr) +CsBr = 1.000Cs+ + 1.000Br- + log_k 0.720 + delta_h 26.190 #kJ/mol + # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG + -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 + +CsCl(cr) +CsCl = 1.000Cs+ + 1.000Cl- + log_k 1.550 + delta_h 17.230 #kJ/mol + # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG + -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O + log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol + # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL + -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O + log_k -2.440 #05OLI/NOL + delta_h 5.580 #kJ/mol + # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL + -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 + +Cu(cr) +Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 31.600 + delta_h -214.863 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -6.04233E+0 0E+0 1.12231E+4 0E+0 0E+0 + +Cu2Se(alfa) +Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- + log_k -45.890 #01SEB/POT2 + delta_h 216.940 #kJ/mol + # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL + -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 + log_k -34.880 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 + +CuSe(alfa) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.460 + delta_h 118.700 #kJ/mol + # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL + -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 + +CuSe(beta) +CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- + log_k -25.130 + delta_h 116.000 #kJ/mol + # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL + -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 + +Dawsonite +NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O + log_k -6.000 + delta_h -61.630 #kJ/mol + # Enthalpy of formation: -1964 #kJ/mol #76FER/STU + -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 + +Diaspore +AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O + log_k 6.860 + delta_h -108.760 #kJ/mol + # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM + -analytic -1.21939E+1 0E+0 5.68092E+3 0E+0 0E+0 + +Dickite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 9.390 + delta_h -185.218 #kJ/mol + # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ + -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 + +Dolomite +CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 + log_k -17.120 + delta_h -35.960 #kJ/mol + # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM + -analytic -2.34199E+1 0E+0 1.87832E+3 0E+0 0E+0 + +Downeyite +SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O + log_k -8.150 + delta_h 4.060 #kJ/mol + # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL + -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 + +Eastonite +KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 46.320 + delta_h -518.108 #kJ/mol + # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW + -analytic -4.44485E+1 0E+0 2.70626E+4 0E+0 0E+0 + +Epsonite +Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.880 #84HAR/MOL + delta_h 10.990 #kJ/mol + # Enthalpy of formation: -3388.14 #kJ/mol + -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 56.970 #10BLA/BOU2 + delta_h -379.830 #kJ/mol + # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 + -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O + log_k 54.550 #10BLA/BOU2 + delta_h -343.754 #kJ/mol + # Enthalpy of formation: -16601.806 #kJ/mol + -analytic -5.67303E+0 0E+0 1.79555E+4 0E+0 0E+0 + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -9.630 + delta_h -43.391 #kJ/mol + # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG + -analytic -1.72318E+1 0E+0 2.26647E+3 0E+0 0E+0 + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.800 #95SPA/BRU + delta_h -55.906 #kJ/mol + # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG + -analytic -1.75943E+1 0E+0 2.92017E+3 0E+0 0E+0 + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O + log_k 1.840 #95SPA/BRU + delta_h 16.839 #kJ/mol + # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA + -analytic 4.79006E+0 0E+0 -8.79561E+2 0E+0 0E+0 + +Eu(OH)3(am) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 17.600 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 + +Eu(OH)3(cr) +Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O + log_k 15.460 #98DIA/RAG + delta_h -127.542 #kJ/mol + # Enthalpy of formation: -1335.279 #kJ/mol + -analytic -6.88437E+0 0E+0 6.66197E+3 0E+0 0E+0 + +Eu(PO4):xH2O(s) +Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -4.840 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 + +Eu(cr) +Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.125 + delta_h -1024.976 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.44427E+1 0E+0 5.35381E+4 0E+0 0E+0 + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O + log_k -35.000 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O + log_k -10.200 #95SPA/BRU + delta_h -90.974 #kJ/mol + # Enthalpy of formation: -6134.348 #kJ/mol + -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 + +Eu2O3(cubic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 52.400 #95SPA/BRU + delta_h -405.453 #kJ/mol + # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA + -analytic -1.86322E+1 0E+0 2.11783E+4 0E+0 0E+0 + +Eu2O3(monoclinic) +Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O + log_k 53.470 + delta_h -418.514 #kJ/mol + # Enthalpy of formation: -1649.638 #kJ/mol + -analytic -1.98504E+1 0E+0 2.18605E+4 0E+0 0E+0 + +Eu3O4(s) +Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 + log_k 114.515 + delta_h -829.196 #kJ/mol + # Enthalpy of formation: -2270 #kJ/mol + -analytic -3.07536E+1 0E+0 4.33118E+4 0E+0 0E+0 + +EuBr3(s) +EuBr3 = 1.000Eu+3 + 3.000Br- + log_k 30.190 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 + +EuCl(OH)2(s) +EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O + log_k 9.130 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 + +EuCl2(s) +EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 + log_k 32.715 #95SPA/BRU + delta_h -255.373 #kJ/mol + # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA + -analytic -1.20243E+1 0E+0 1.3339E+4 0E+0 0E+0 + +EuCl3(s) +EuCl3 = 1.000Eu+3 + 3.000Cl- + log_k 19.720 #96FAL/REA + delta_h -170.571 #kJ/mol + # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA + -analytic -1.01627E+1 0E+0 8.90953E+3 0E+0 0E+0 + +EuCl3:6H2O(s) +EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O + log_k 5.200 #95SPA/BRU + delta_h -41.414 #kJ/mol + # Enthalpy of formation: -2780.137 #kJ/mol + -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 + +EuF3(s) +EuF3 = 1.000Eu+3 + 3.000F- + log_k -18.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 + +EuF3:0.5H2O(s) +EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O + log_k -17.200 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 + +EuO(s) +EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 + log_k 66.265 + delta_h -439.894 #kJ/mol + # Enthalpy of formation: -591.149 #kJ/mol + -analytic -1.08009E+1 0E+0 2.29772E+4 0E+0 0E+0 + +EuOCl(s) +EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O + log_k 15.810 #95SPA/BRU + delta_h -154.741 #kJ/mol + # Enthalpy of formation: -903.5 #kJ/mol + -analytic -1.12994E+1 0E+0 8.08267E+3 0E+0 0E+0 + +EuPO4:H2O(cr) +EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.440 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 + +EuSO4(s) +EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 18.975 #95SPA/BRU + delta_h -232.746 #kJ/mol + # Enthalpy of formation: -1421.807 #kJ/mol + -analytic -2.18002E+1 0E+0 1.21571E+4 0E+0 0E+0 + +Fayalite +Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) + log_k 19.510 + delta_h -163.054 #kJ/mol + # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM + -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 + +Fe(OH)2(cr) +Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O + log_k 12.760 + delta_h -99.056 #kJ/mol + # Enthalpy of formation: -574.011 #kJ/mol + -analytic -4.59384E+0 0E+0 5.17405E+3 0E+0 0E+0 + +Fe(PO4)(cr) +Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- + log_k -6.240 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -18.600 #kJ/mol + # Enthalpy of formation: -1333 #kJ/mol + -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 + +Fe(s) +Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 58.850 #95PAR/KHO in 98CHI + delta_h -369.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -5.9296E+0 0E+0 1.9314E+4 0E+0 0E+0 + +Fe1.04Se(beta) +Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 + log_k -1.680 + delta_h -20.891 #kJ/mol + # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL + -analytic -5.34026E+0 0E+0 1.09119E+3 0E+0 0E+0 + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O + log_k -41.580 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 + +Fe3Se4(gamma) +Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 + log_k -68.590 + delta_h 301.963 #kJ/mol + # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL + -analytic -1.56884E+1 0E+0 -1.57726E+4 0E+0 0E+0 + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -402.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 + +Fe7Se8(alfa) +Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 + log_k -78.590 + delta_h 227.663 #kJ/mol + # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL + -analytic -3.87052E+1 0E+0 -1.18916E+4 0E+0 0E+0 + +FeAl2O4(s) +FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O + log_k 27.200 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 + +FeMoO4(s) +FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 + log_k -8.350 + delta_h -11.534 #kJ/mol + # Enthalpy of formation: -1075.466 #kJ/mol + -analytic -1.03707E+1 0E+0 6.02462E+2 0E+0 0E+0 + +FeO(s) +FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O + log_k 13.370 #95ROB/HEM + delta_h -103.830 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol + -analytic -4.82021E+0 0E+0 5.42341E+3 0E+0 0E+0 + +FeS(am) +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -2.950 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 + +Ferrihydrite(am) +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 2.540 #63SCH/MIC + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 + +Ferroselite +FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -60.120 #05OLI/NOL + delta_h 327.063 #kJ/mol + # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL + -analytic -2.82111E+0 0E+0 -1.70837E+4 0E+0 0E+0 + +Ferrosilite +FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 + +Ferryhydrite +Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O + log_k 1.190 #05GRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 + +Fluorapatite +Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -0.910 #74HAG + delta_h -115.603 #kJ/mol + # Enthalpy of formation: -6842.547 #kJ/mol + -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.600 + delta_h 19.623 #kJ/mol + # Enthalpy of formation: -1233.323 #kJ/mol + -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O + log_k 65.960 #10BLA/BOU1 + delta_h -380.237 #kJ/mol + # Enthalpy of formation: -6032.43 #kJ/mol #56NEW + -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O + log_k 74.930 #10BLA/BOU2 + delta_h -486.200 #kJ/mol + # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE + -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 + +Galena +PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- + log_k -14.840 + delta_h 82.940 #kJ/mol + # Enthalpy of formation: -98.32 #kJ/mol #98CHA + -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 + +Gaylussite +CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O + log_k -9.430 #99KON/KON + delta_h 31.099 #kJ/mol + # Enthalpy of formation: -3834.389 #kJ/mol + -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 + +Gibbsite +Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O + log_k 7.740 #95POK/HEL + delta_h -102.759 #kJ/mol + # Enthalpy of formation: -1293.131 #kJ/mol + -analytic -1.02626E+1 0E+0 5.36747E+3 0E+0 0E+0 + +Gismondine +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 39.010 + delta_h -477.046 #kJ/mol + # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM + -analytic -4.45647E+1 0E+0 2.49178E+4 0E+0 0E+0 + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 #80HAR/WEA + delta_h 78.360 #kJ/mol + # Enthalpy of formation: -5709.24 #kJ/mol + -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 #84HAR/MOL + delta_h -13.160 #kJ/mol + # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA + -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O + log_k 1.860 + delta_h -129.662 #kJ/mol + # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE + -analytic -2.08558E+1 0E+0 6.77271E+3 0E+0 0E+0 + +Goethite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.390 #63SCH/MIC + delta_h -61.522 #kJ/mol + # Enthalpy of formation: -559.124 #kJ/mol + -analytic -1.03882E+1 0E+0 3.21351E+3 0E+0 0E+0 + +Greenalite +Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 21.770 + delta_h -177.218 #kJ/mol + # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE + -analytic -9.27722E+0 0E+0 9.25673E+3 0E+0 0E+0 + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.610 + delta_h -1.050 #kJ/mol + # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR + -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 + +Gyrolite +Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O + log_k 22.340 #10BLA/BOU1 + delta_h -122.847 #kJ/mol + # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 + -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 + +H2MoO4(s) +H2MoO4 = 2.000H+ + 1.000MoO4-2 + log_k -13.170 + delta_h 48.763 #kJ/mol + # Enthalpy of formation: -1045.763 #kJ/mol + -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 + +H3Cit:H2O(cr) +H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O + log_k -12.940 #05HUM/AND + delta_h 32.710 #kJ/mol + # Enthalpy of formation: -1838.46 #kJ/mol + -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 + +H4Edta(cr) +H4Edta = 4.000H+ + 1.000Edta-4 + log_k -27.220 #05HUM/AND + delta_h 55.000 #kJ/mol + # Enthalpy of formation: -1759.8 #kJ/mol + -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 2.110 + delta_h -160.492 #kJ/mol + # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.6007E+1 0E+0 8.38307E+3 0E+0 0E+0 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 2.240 + delta_h -167.142 #kJ/mol + # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.7042E+1 0E+0 8.73042E+3 0E+0 0E+0 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 2.240 + delta_h -159.892 #kJ/mol + # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.57718E+1 0E+0 8.35173E+3 0E+0 0E+0 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 1.860 + delta_h -171.523 #kJ/mol + # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.81895E+1 0E+0 8.95926E+3 0E+0 0E+0 + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 2.200 + delta_h -118.557 #kJ/mol + # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.85703E+1 0E+0 6.19265E+3 0E+0 0E+0 + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 2.090 + delta_h -123.828 #kJ/mol + # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.96037E+1 0E+0 6.46798E+3 0E+0 0E+0 + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 2.350 + delta_h -118.107 #kJ/mol + # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.83414E+1 0E+0 6.16915E+3 0E+0 0E+0 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 1.790 + delta_h -128.688 #kJ/mol + # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.07551E+1 0E+0 6.72183E+3 0E+0 0E+0 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O + log_k 6.180 + delta_h -134.133 #kJ/mol + # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.73191E+1 0E+0 7.00624E+3 0E+0 0E+0 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O + log_k 4.260 + delta_h -119.730 #kJ/mol + # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.67158E+1 0E+0 6.25392E+3 0E+0 0E+0 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O + log_k 6.500 + delta_h -133.713 #kJ/mol + # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.69255E+1 0E+0 6.98431E+3 0E+0 0E+0 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O + log_k 4.560 + delta_h -132.493 #kJ/mol + # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.86517E+1 0E+0 6.92058E+3 0E+0 0E+0 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k -2.830 + delta_h -109.854 #kJ/mol + # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.20756E+1 0E+0 5.73807E+3 0E+0 0E+0 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k -2.700 + delta_h -116.514 #kJ/mol + # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.31123E+1 0E+0 6.08594E+3 0E+0 0E+0 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k -2.530 + delta_h -109.254 #kJ/mol + # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.16705E+1 0E+0 5.70673E+3 0E+0 0E+0 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k -3.090 + delta_h -120.885 #kJ/mol + # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.42681E+1 0E+0 6.31425E+3 0E+0 0E+0 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 28.390 + delta_h -239.662 #kJ/mol + # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.35969E+1 0E+0 1.25184E+4 0E+0 0E+0 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O + log_k 27.980 + delta_h -235.552 #kJ/mol + # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.32869E+1 0E+0 1.23037E+4 0E+0 0E+0 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.110 + delta_h -242.212 #kJ/mol + # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.43237E+1 0E+0 1.26516E+4 0E+0 0E+0 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.070 + delta_h -234.962 #kJ/mol + # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.30935E+1 0E+0 1.22729E+4 0E+0 0E+0 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 27.720 + delta_h -246.583 #kJ/mol + # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.54794E+1 0E+0 1.28799E+4 0E+0 0E+0 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O + log_k 28.520 + delta_h -246.322 #kJ/mol + # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.46337E+1 0E+0 1.28663E+4 0E+0 0E+0 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O + log_k 28.510 + delta_h -239.062 #kJ/mol + # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.33718E+1 0E+0 1.24871E+4 0E+0 0E+0 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O + log_k 28.130 + delta_h -250.693 #kJ/mol + # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.57895E+1 0E+0 1.30946E+4 0E+0 0E+0 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O + log_k 97.850 + delta_h -683.046 #kJ/mol + # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.18143E+1 0E+0 3.56779E+4 0E+0 0E+0 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O + log_k 87.710 + delta_h -609.749 #kJ/mol + # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -1.91133E+1 0E+0 3.18494E+4 0E+0 0E+0 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O + log_k 68.210 + delta_h -523.376 #kJ/mol + # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.34814E+1 0E+0 2.73378E+4 0E+0 0E+0 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O + log_k 96.550 + delta_h -673.353 #kJ/mol + # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA + -analytic -2.14162E+1 0E+0 3.51716E+4 0E+0 0E+0 + +Halite +NaCl = 1.000Na+ + 1.000Cl- + log_k 1.590 + delta_h 3.700 #kJ/mol + # Enthalpy of formation: -411.12 #kJ/mol #98CHA + -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 + +Halloysite +Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 10.320 + delta_h -192.418 #kJ/mol + # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV + -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 + +Hausmannite +Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 18.330 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.833E+1 0E+0 0E+0 0E+0 0E+0 + +Heazlewoodite +Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 + log_k 25.760 + delta_h -260.199 #kJ/mol + # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG + -analytic -1.98248E+1 0E+0 1.35911E+4 0E+0 0E+0 + +Hematite +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k -1.020 #05GRI + delta_h -123.679 #kJ/mol + # Enthalpy of formation: -831.811 #kJ/mol + -analytic -2.26876E+1 0E+0 6.46019E+3 0E+0 0E+0 + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O + log_k 173.200 #07MAT/LOT1 + delta_h -1188.595 #kJ/mol + # Enthalpy of formation: -15988.285 #kJ/mol + -analytic -3.50326E+1 0E+0 6.20845E+4 0E+0 0E+0 + +Herzenbergite +SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- + log_k -16.210 + delta_h 83.683 #kJ/mol + # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ + -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 + +Heulandite_Ca +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.460 #09BLA + delta_h -155.113 #kJ/mol + # Enthalpy of formation: -10667.2 #kJ/mol #09BLA + -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 + +Heulandite_Na +Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O + log_k 2.800 #09BLA + delta_h -142.780 #kJ/mol + # Enthalpy of formation: -10612.85 #kJ/mol #09BLA + -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 + +Hexahydrite +Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.640 #84HAR/MOL + delta_h -4.625 #kJ/mol + # Enthalpy of formation: -3086.695 #kJ/mol + -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O + log_k -21.050 #25HEV/KIM recalculated + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE + -analytic -2.105E+1 0E+0 0E+0 0E+0 0E+0 + +#Hf(cr) +#Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 + # log_k + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +HfO2(am) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k 0.900 #01RAI/XIA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE + -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 + +HfO2(cr) +HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O + log_k -5.600 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH + -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 + +Hg2SeO3(s) +Hg2SeO3 = 1.000SeO3-2 + 1.000Hg2+2 + log_k -15.200 #05OLI/NOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.52E+1 0E+0 0E+0 0E+0 0E+0 + +HgSeO3(s) +HgSeO3 = 1.000Hg+2 + 1.000SeO3-2 + log_k -16.200 #05OLI/NOL + delta_h 36.650 #kJ/mol + # Enthalpy of formation: -373.6 #kJ/mol #05OLI/NOL + -analytic -9.77921E+0 0E+0 -1.91436E+3 0E+0 0E+0 + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O + log_k 36.950 #10BLA/BOU1 + delta_h -219.135 #kJ/mol + # Enthalpy of formation: -2662.48 #kJ/mol #56NEW + -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 + +Ho(OH)3(am) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 17.480 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 + +Ho(OH)3(s) +Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O + log_k 15.430 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 + +Ho(PO4):xH2O(s) +Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + log_k -4.640 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 + +Ho(cr) +Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 182.795 + delta_h -1126.687 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.45917E+1 0E+0 5.88508E+4 0E+0 0E+0 + +Ho2(CO3)3(cr) +Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 + log_k -33.800 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 + +Ho2O3(s) +Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O + log_k 47.410 + delta_h -390.718 #kJ/mol + # Enthalpy of formation: -1880.856 #kJ/mol + -analytic -2.10408E+1 0E+0 2.04086E+4 0E+0 0E+0 + +HoCl3:6H2O(s) +HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O + log_k 5.390 #95SPA/BRU + delta_h -43.855 #kJ/mol + # Enthalpy of formation: -2879.407 #kJ/mol + -analytic -2.29305E+0 0E+0 2.2907E+3 0E+0 0E+0 + +HoF3:0.5H2O(s) +HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O + log_k -16.400 #95SPA/BRU + delta_h -149.007 #kJ/mol + # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA + -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 + +HoPO4:H2O(cr) +HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O + log_k -5.560 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 + +Hydrocerussite +Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O + log_k -17.910 + delta_h -5.160 #kJ/mol + # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR + -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.770 + delta_h -81.360 #kJ/mol + # Enthalpy of formation: -795.8 #kJ/mol #98CHA + -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 + +Hydrotalcite +Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O + log_k 73.740 #92ATK/GLA + delta_h -583.985 #kJ/mol + # Enthalpy of formation: -7219.925 #kJ/mol + -analytic -2.85696E+1 0E+0 3.05036E+4 0E+0 0E+0 + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O + log_k 50.860 #03JOH/GLA + delta_h -542.565 #kJ/mol + # Enthalpy of formation: -7079.085 #kJ/mol + -analytic -4.41932E+1 0E+0 2.83401E+4 0E+0 0E+0 + +Hydroxyapatite +Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 14.350 #84NAN + delta_h -178.487 #kJ/mol + # Enthalpy of formation: -6730.143 #kJ/mol + -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 13.020 + delta_h -266.372 #kJ/mol + # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE + -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 9.450 + delta_h -216.501 #kJ/mol + # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE + -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O + log_k 11.010 + delta_h -225.651 #kJ/mol + # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE + -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O + log_k 13.650 + delta_h -225.171 #kJ/mol + # Enthalpy of formation: -6624.62 #kJ/mol #09GAI + -analytic -2.57982E+1 0E+0 1.17615E+4 0E+0 0E+0 + +Illite/smectiteISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O + log_k 10.900 + delta_h -224.050 #kJ/mol + # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI + -analytic -2.83518E+1 0E+0 1.17029E+4 0E+0 0E+0 + +Illite_Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O + log_k 11.540 + delta_h -230.806 #kJ/mol + # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA + -analytic -2.88954E+1 0E+0 1.20558E+4 0E+0 0E+0 + +Jaffeite +Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 114.060 + delta_h -636.768 #kJ/mol + # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 + -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 + +Jennite +Ca9Si6O16(OH)10:6(H2O) = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O + log_k 147.330 #10BLA/BOU1 + delta_h -751.764 #kJ/mol + # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 + -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 + +K(NO3)(s) +K(NO3) = 1.000K+ + 1.000NO3- + log_k -0.100 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 + +K(OH)(s) +K(OH) = 1.000K+ - 1.000H+ + 1.000H2O + log_k 24.600 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 + +K(TcO4)(s) +K(TcO4) = 1.000K+ + 1.000TcO4- + log_k -2.280 + delta_h 53.560 #kJ/mol + # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN + -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 + +K(cr) +K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 70.985 + delta_h -392.022 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 2.30588E+0 0E+0 2.04767E+4 0E+0 0E+0 + +K-carbonate +K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O + log_k 3.030 #84HAR/MOL + delta_h -1.188 #kJ/mol + # Enthalpy of formation: -1607.067 #kJ/mol + -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 + +K-trona +K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -9.100 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 + +K2CO3(cr) +K2CO3 = 2.000K+ + 1.000CO3-2 + log_k 5.410 + delta_h -31.798 #kJ/mol + # Enthalpy of formation: -1147.712 #kJ/mol + -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 + +K2O(s) +K2O = 2.000K+ - 2.000H+ + 1.000H2O + log_k 84.110 + delta_h -426.940 #kJ/mol + # Enthalpy of formation: -363.17 #kJ/mol #98CHA + -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 + log_k -26.400 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 + +KAl(SO4)2(s) +KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + log_k 3.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O + log_k -6.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 + +KBr(s) +KBr = 1.000K+ + 1.000Br- + log_k 1.130 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O + log_k -19.390 #98BAR/PAL + delta_h 27.540 #kJ/mol #98BAR/PAL + # Enthalpy of formation: -2658.34 #kJ/mol + -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O + log_k -18.400 #96BAR/PAL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 + +KH2PO4(cr) +KH2PO4 = 1.000K+ + 1.000H2(PO4)- + log_k -0.370 + delta_h 19.686 #kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 #kJ/mol + -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 + +KI(s) +KI = 1.000K+ + 1.000I- + log_k 1.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 + +Kainite +KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O + log_k -0.190 #84HAR/MOL + delta_h -12.950 #kJ/mol + # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA + -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 + +Kalicinite +KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 + log_k -10.060 #84HAR/MOL + delta_h 34.950 #kJ/mol + # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ + -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 + +Kaolinite +Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 6.510 + delta_h -169.718 #kJ/mol + # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV + -analytic -2.32233E+1 0E+0 8.86498E+3 0E+0 0E+0 + +Katoite +Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O + log_k 71.160 #10BLA/BOU2 + delta_h -545.657 #kJ/mol + # Enthalpy of formation: -5907.977 #kJ/mol + -analytic -2.44349E+1 0E+0 2.85016E+4 0E+0 0E+0 + +Lanarkite +PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O + log_k 2.630 #82ABD/THO + delta_h -39.234 #kJ/mol + # Enthalpy of formation: -1154.096 #kJ/mol + -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 + +Lansfordite +Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O + log_k -5.040 + delta_h 2.890 #kJ/mol + # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON + -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 + +Laumontite +CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + log_k 11.700 + delta_h -213.576 #kJ/mol + # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV + -analytic -2.57169E+1 0E+0 1.11558E+4 0E+0 0E+0 + +Laurionite +PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + +Lawrencite +FeCl2 = 1.000Fe+2 + 2.000Cl- + log_k 8.890 + delta_h -82.460 #kJ/mol + # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM + -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.890 #80HAR/WEA + delta_h -24.030 #kJ/mol + # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ + -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 + +Leonite +K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O + log_k -3.980 #84HAR/MOL + delta_h 15.290 #kJ/mol + # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ + -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 + +Lepidocrocite +FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O + log_k 0.750 #98DIA2 in 98CHI + delta_h -64.260 #kJ/mol + # Enthalpy of formation: -556.4 #kJ/mol + -analytic -1.05079E+1 0E+0 3.35653E+3 0E+0 0E+0 + +Linnaeite +Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -85.750 + delta_h 416.263 #kJ/mol + # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM + -analytic -1.2824E+1 0E+0 -2.17429E+4 0E+0 0E+0 + +Litharge +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.630 + delta_h -65.501 #kJ/mol + # Enthalpy of formation: -219.409 #kJ/mol #98CHA + -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 + +Lizardite +Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O + log_k 33.100 + delta_h -247.218 #kJ/mol + # Enthalpy of formation: -4362 #kJ/mol #04EVA + -analytic -1.02107E+1 0E+0 1.29131E+4 0E+0 0E+0 + +Mackinawite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -3.600 #91DAV + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 + +Maghemite(disord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.310 #98DIA1 in 98CHI + delta_h -149.690 #kJ/mol + # Enthalpy of formation: -805.8 #kJ/mol + -analytic -2.29145E+1 0E+0 7.81884E+3 0E+0 0E+0 + +Maghemite(ord) +Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O + log_k 3.520 #98DIA1 in 98CHI + delta_h -149.690 #kJ/mol + # Enthalpy of formation: -805.8 #kJ/mol + -analytic -2.27045E+1 0E+0 7.81884E+3 0E+0 0E+0 + +Magnesite(nat) +MgCO3 = 1.000Mg+2 + 1.000CO3-2 + log_k -8.910 + delta_h -24.290 #kJ/mol + # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON + -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 + +Magnesite(syn) +Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 + log_k -8.100 + delta_h -28.930 #kJ/mol + # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM + -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 + +Magnetite +Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O + log_k 10.410 + delta_h -215.920 #kJ/mol + # Enthalpy of formation: -1115.4 #kJ/mol #88ONE + -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 + +Manganite +MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 + log_k 3.775 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.775E+0 0E+0 0E+0 0E+0 0E+0 + +Margarite +CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 37.000 + delta_h -518.308 #kJ/mol + # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM + -analytic -5.38035E+1 0E+0 2.70731E+4 0E+0 0E+0 + +Massicot +PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O + log_k 12.740 + delta_h -66.848 #kJ/mol + # Enthalpy of formation: -218.062 #kJ/mol #98CHA + -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.210 #90NOR/PLU + delta_h 20.543 #kJ/mol + # Enthalpy of formation: -3020.693 #kJ/mol + -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 + +Mercallite +KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 + log_k -1.400 #84HAR/MOL + delta_h -0.590 #kJ/mol + # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ + -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 + +Merlinoite_K +K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O + log_k 9.490 + delta_h -105.627 #kJ/mol + # Enthalpy of formation: -3537.6 #kJ/mol #09BLA + -analytic -9.01503E+0 0E+0 5.51727E+3 0E+0 0E+0 + +Merlinoite_Na +Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O + log_k 10.300 + delta_h -115.307 #kJ/mol + # Enthalpy of formation: -3681.43 #kJ/mol #09BLA + -analytic -9.90089E+0 0E+0 6.0229E+3 0E+0 0E+0 + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O + log_k 1.410 #01WEN/MUS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 + +Mg(NO3)2(s) +Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- + log_k 15.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O + log_k 2.580 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 + +Mg(SO4)(s) +Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 + log_k 9.100 + delta_h -114.550 #kJ/mol + # Enthalpy of formation: -1261.79 #kJ/mol #98CHA + -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 #84HAR/MOL + delta_h -51.464 #kJ/mol + # Enthalpy of formation: -1610.706 #kJ/mol + -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O + log_k -5.820 #05OLI/NOL + delta_h 18.070 #kJ/mol + # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL + -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.133 #05OLI/NOL + delta_h -4.080 #kJ/mol + # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL + -analytic -1.84778E+0 0E+0 2.13113E+2 0E+0 0E+0 + +Mg(cr) +Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 122.770 + delta_h -746.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -8.05707E+0 0E+0 3.90061E+4 0E+0 0E+0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O + log_k 26.030 #84HAR/MOL + delta_h -154.690 #kJ/mol + # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA + -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 + +Mg3(PO4)2(cr) +Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.820 #68RAC/SOP + delta_h -214.093 #kJ/mol + # Enthalpy of formation: -3792.107 #kJ/mol + -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O + log_k 16.000 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 13.900 #63TAY/FRA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O + log_k -10.310 + delta_h -234.900 #kJ/mol + # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM + -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 + +MgBr2(s) +MgBr2 = 1.000Mg+2 + 2.000Br- + log_k 27.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 + +MgBr2:6H2O(s) +MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O + log_k 5.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 + +MgCl2(s) +MgCl2 = 1.000Mg+2 + 2.000Cl- + log_k 22.030 + delta_h -159.540 #kJ/mol + # Enthalpy of formation: -641.62 #kJ/mol #98CHA + -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 + +MgCl2:2H2O(s) +MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O + log_k 12.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 + +MgCl2:4H2O(s) +MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O + log_k 7.440 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 + +MgCl2:H2O(s) +MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O + log_k 16.220 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 + +MgCrO4(s) +MgCrO4 = 1.000Mg+2 + 1.000CrO4-2 + log_k -86.990 + delta_h 437.600 #kJ/mol + # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM + -analytic -1.03259E+1 0E+0 -2.28574E+4 0E+0 0E+0 + +MgF2(cr) +MgF2 = 1.000Mg+2 + 2.000F- + log_k -9.220 #92GRE/FUG + delta_h -13.500 #kJ/mol + # Enthalpy of formation: -1124.2 #kJ/mol + -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 + +MgI2(s) +MgI2 = 1.000Mg+2 + 2.000I- + log_k 35.000 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 + +MgMoO4(s) +MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 + log_k -0.640 + delta_h -62.967 #kJ/mol + # Enthalpy of formation: -1401.033 #kJ/mol + -analytic -1.16713E+1 0E+0 3.28899E+3 0E+0 0E+0 + +Microcline +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.050 + delta_h -56.463 #kJ/mol + # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE + -analytic -9.84188E+0 0E+0 2.94926E+3 0E+0 0E+0 + +Millerite +NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- + log_k -10.130 + delta_h 22.688 #kJ/mol + # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG + -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 + +Minium +Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 + log_k 30.540 + delta_h -142.111 #kJ/mol + # Enthalpy of formation: -718.686 #kJ/mol + -analytic 5.64326E+0 0E+0 7.42296E+3 0E+0 0E+0 + +Minnesotaite +Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 14.930 + delta_h -148.466 #kJ/mol + # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE + -analytic -1.10801E+1 0E+0 7.75491E+3 0E+0 0E+0 + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.230 #84HAR/MOL + delta_h 79.471 #kJ/mol + # Enthalpy of formation: -4327.791 #kJ/mol + -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 + +Mn(H2SiO4)(s) +Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) + log_k 12.440 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 + +Mn(HPO4)(s) +Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- + log_k -5.740 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + +Mn(SO4)(s) +Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 + log_k -2.680 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O + log_k -7.600 #05OLI/NOL + delta_h -18.920 #kJ/mol + # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL + -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 + +#Mn(cr) +#Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 + # log_k + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL + # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 + log_k -19.500 #88CHA/NEW + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 + +Mn3(PO4)2(s) +Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + log_k 15.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O + log_k 2.320 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 + +MnCl2:2H2O(s) +MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O + log_k 3.980 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 + +MnCl2:4H2O(s) +MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O + log_k 2.710 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 + +MnCl2:H2O(s) +MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O + log_k 5.530 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 + +MnO(s) +MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O + log_k 17.900 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 + +MnO2(s) +MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k -0.990 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.9E-1 0E+0 0E+0 0E+0 0E+0 + +MnSe(alfa) +MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- + log_k 0.300 + delta_h -28.579 #kJ/mol + # Enthalpy of formation: -177.921 #kJ/mol + -analytic -4.70682E+0 0E+0 1.49278E+3 0E+0 0E+0 + +MnSe2(cr) +MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -51.140 + delta_h 268.063 #kJ/mol + # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL + -analytic -4.17745E+0 0E+0 -1.40019E+4 0E+0 0E+0 + +Mo(s) +Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 + log_k 109.390 + delta_h -692.969 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.20128E+1 0E+0 3.61962E+4 0E+0 0E+0 + +Mo3O8(s) +Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -20.570 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.057E+1 0E+0 0E+0 0E+0 0E+0 + +MoO2(s) +MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 + log_k 13.110 + delta_h -117.246 #kJ/mol + # Enthalpy of formation: -587.857 #kJ/mol + -analytic -7.43059E+0 0E+0 6.12418E+3 0E+0 0E+0 + +MoO3(s) +MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O + log_k -11.980 + delta_h 34.001 #kJ/mol + # Enthalpy of formation: -745.171 #kJ/mol + -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 + +MoS2(s) +MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 + log_k -26.920 + delta_h 105.752 #kJ/mol + # Enthalpy of formation: -271.795 #kJ/mol + -analytic -8.39307E+0 0E+0 -5.5238E+3 0E+0 0E+0 + +MoS3(s) +MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O + log_k -68.070 + delta_h 354.849 #kJ/mol + # Enthalpy of formation: -257.429 #kJ/mol + -analytic -5.90321E+0 0E+0 -1.8535E+4 0E+0 0E+0 + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O + log_k 70.300 #95DAM/GLA + delta_h -515.924 #kJ/mol + # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 + -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 66.050 #10BLA/BOU2 + delta_h -477.312 #kJ/mol + # Enthalpy of formation: -7846.968 #kJ/mol + -analytic -1.75714E+1 0E+0 2.49317E+4 0E+0 0E+0 + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O + log_k 73.070 #10BLA/BOU2 + delta_h -539.400 #kJ/mol + # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 + -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.200 + delta_h -156.000 #kJ/mol + # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE + -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 2.810 + delta_h -136.198 #kJ/mol + # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE + -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.690 + delta_h -157.360 #kJ/mol + # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE + -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 3.390 + delta_h -145.286 #kJ/mol + # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE + -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 6.890 + delta_h -163.896 #kJ/mol + # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE + -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 4.430 + delta_h -128.960 #kJ/mol + # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE + -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.980 + delta_h -166.296 #kJ/mol + # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE + -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 5.450 + delta_h -144.990 #kJ/mol + # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE + -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 + +Mordenite_Ca +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O + log_k -2.920 #09BLA + delta_h -74.768 #kJ/mol + # Enthalpy of formation: -6655.295 #kJ/mol + -analytic -1.60188E+1 0E+0 3.9054E+3 0E+0 0E+0 + +Mordenite_Oregon +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O + log_k -4.160 + delta_h -41.247 #kJ/mol + # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS + -analytic -1.13862E+1 0E+0 2.15448E+3 0E+0 0E+0 + +Muscovite +KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 13.040 + delta_h -276.122 #kJ/mol + # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG + -analytic -3.53344E+1 0E+0 1.44228E+4 0E+0 0E+0 + +Na(NO3)(s) +Na(NO3) = 1.000Na+ + 1.000NO3- + log_k 1.090 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O + log_k 0.790 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 + +Na(cr) +Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 67.385 + delta_h -380.222 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) + -analytic 7.7315E-1 0E+0 1.98603E+4 0E+0 0E+0 + +Na2(CO3)(cr) +Na2(CO3) = 2.000Na+ + 1.000CO3-2 + log_k 1.120 + delta_h -26.710 #kJ/mol + # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM + -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 + +Na2B4O7(cr) +Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O + log_k -16.060 + delta_h 2.534 #kJ/mol + # Enthalpy of formation: -3291.208 #kJ/mol + -analytic -1.56161E+1 0E+0 -1.3236E+2 0E+0 0E+0 + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O + log_k -24.580 + delta_h 141.721 #kJ/mol + # Enthalpy of formation: -6288.445 #kJ/mol + -analytic 2.48417E-1 0E+0 -7.40259E+3 0E+0 0E+0 + +Na2CO3:7H2O(s) +Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O + log_k -0.460 #84HAR/MOL + delta_h 42.682 #kJ/mol + # Enthalpy of formation: -3199.402 #kJ/mol + -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 + +Na2HPO4(cr) +Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- + log_k 9.240 + delta_h -35.180 #kJ/mol + # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA + -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 + +Na2O(cr) +Na2O = 2.000Na+ - 2.000H+ + 1.000H2O + log_k 67.460 + delta_h -351.710 #kJ/mol + # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM + -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 3.740 + delta_h -119.738 #kJ/mol + # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR + -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 15.580 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O + log_k -13.560 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O + log_k 16.460 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 + +Na2ZrSiO5(cr) +Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O + log_k 13.190 + delta_h -166.204 #kJ/mol + # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR + -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 + +Na3PO4(cr) +Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- + log_k 23.520 + delta_h -106.218 #kJ/mol + # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ + -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 + log_k 15.510 + delta_h -276.942 #kJ/mol + # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR + -analytic -3.30081E+1 0E+0 1.44657E+4 0E+0 0E+0 + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O + log_k -42.200 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 + +NaAmO2CO3(s) +NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 + log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 + +NaBO2(s) +NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O + log_k 3.620 + delta_h -36.790 #kJ/mol + # Enthalpy of formation: -977.006 #kJ/mol + -analytic -2.82532E+0 0E+0 1.92167E+3 0E+0 0E+0 + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O + log_k -21.000 #estimated by correlation with Ln(III) and An(III) + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O + log_k -20.900 #05VER/VIT2 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 + +NaF(s) +NaF = 1.000Na+ + 1.000F- + log_k -0.480 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 + +NaH2PO4(cr) +NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- + log_k 2.300 + delta_h -6.140 #kJ/mol + # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA + -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O + log_k -20.500 #Estimated by ionic radii correlation + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 + +NaNbO3(s) +NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O + log_k -3.660 + delta_h 7.504 #kJ/mol + # Enthalpy of formation: -1316.013 #kJ/mol + -analytic -2.34536E+0 0E+0 -3.91961E+2 0E+0 0E+0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O + log_k -20.990 #Estimated by ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 + +Nahcolite +Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 + log_k -10.740 #84HAR/MOL + delta_h 33.430 #kJ/mol + # Enthalpy of formation: -949 #kJ/mol #82VAN + -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 + +Natrolite +Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + log_k 19.330 + delta_h -222.462 #kJ/mol + # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO + -analytic -1.96436E+1 0E+0 1.162E+4 0E+0 0E+0 + +Natron +Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O + log_k -0.830 #84HAR/MOL + delta_h 64.870 #kJ/mol + # Enthalpy of formation: -4079 #kJ/mol + -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 + +Nb(cr) +Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 + log_k 149.295 + delta_h -910.093 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -1.01461E+1 0E+0 4.75374E+4 0E+0 0E+0 + +Nb2O5(s) +Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O + log_k -28.380 #97PEI/NGU + delta_h 52.400 #kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 #kJ/mol + -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 + +Nesquehonite +Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O + log_k -5.100 + delta_h -22.420 #kJ/mol + # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM + -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 + +Ni(BO2)2(s) +Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O + log_k -8.700 #92PEA/BER + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 + +#Ni(CO3)(cr) +#Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 + # log_k + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -713.32 #kJ/mol #05GAM/BUG + # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O + log_k -7.520 + delta_h 10.685 #kJ/mol + # Enthalpy of formation: -2312.992 #kJ/mol #05GAM/BUG + -analytic -5.64807E+0 0E+0 -5.58116E+2 0E+0 0E+0 + +Ni(IO3)2(beta) +Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- + log_k -4.430 + delta_h -7.300 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 #kJ/mol + -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O + log_k -5.140 + delta_h 21.600 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 #kJ/mol + -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 + +Ni(OH)2(s) +Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O + log_k 11.030 + delta_h -84.390 #kJ/mol + # Enthalpy of formation: -542.3 #kJ/mol #05GAM/BUG + -analytic -3.75447E+0 0E+0 4.40799E+3 0E+0 0E+0 + +Ni(SO4)(cr) +Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 + log_k 4.750 #05GAM/BUG + delta_h -91.072 #kJ/mol + # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG + -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.250 #05GAM/BUG + delta_h 4.485 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2683.817 #kJ/mol + -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.270 #05GAM/BUG + delta_h 12.167 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 #kJ/mol + -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O + log_k -5.800 #05OLI/NOL + delta_h -24.502 #kJ/mol + # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL + -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.381 #05OLI/NOL + delta_h -3.787 #kJ/mol + # Enthalpy of formation: -2369.705 #kJ/mol + -analytic -2.04445E+0 0E+0 1.97808E+2 0E+0 0E+0 + +#Ni(SiO3)(s) +#Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + # log_k + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +Ni(s) +Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 51.010 + delta_h -334.775 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG + -analytic -7.63998E+0 0E+0 1.74865E+4 0E+0 0E+0 + +Ni0.88Se(cr) +Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 + log_k -17.919 + delta_h 69.261 #kJ/mol + # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL + -analytic -5.78489E+0 0E+0 -3.61773E+3 0E+0 0E+0 + +Ni11As8(cr) +Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 + log_k 874.760 + delta_h -6493.345 #kJ/mol + # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG + -analytic -2.62824E+2 0E+0 3.39171E+5 0E+0 0E+0 + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 + log_k -9.820 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 + log_k 34.500 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.45E+1 0E+0 0E+0 0E+0 0E+0 + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O + log_k -28.100 #05GAM/BUG + delta_h -48.956 #kJ/mol + # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG + -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 + +Ni3(PO4)2(cr) +Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.253 + delta_h -188.236 #kJ/mol + # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK + -analytic -2.27245E+1 0E+0 9.83224E+3 0E+0 0E+0 + +#Ni3O4(s) +#Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 + # log_k + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -819.308 #kJ/mol + # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +Ni5As2(cr) +Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 + log_k 323.170 + delta_h -2317.670 #kJ/mol + # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG + -analytic -8.28678E+1 0E+0 1.2106E+5 0E+0 0E+0 + +NiAs(cr) +NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 + log_k 94.225 + delta_h -708.183 #kJ/mol + # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG + -analytic -2.98431E+1 0E+0 3.69909E+4 0E+0 0E+0 + +NiBr2(s) +NiBr2 = 1.000Ni+2 + 2.000Br- + log_k 10.170 + delta_h -84.332 #kJ/mol + # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG + -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 + +NiCl2(s) +NiCl2 = 1.000Ni+2 + 2.000Cl- + log_k 8.670 + delta_h -84.272 #kJ/mol + # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG + -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 + +NiCl2:2H2O(s) +NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O + log_k 4.920 + delta_h -47.461 #kJ/mol + # Enthalpy of formation: -913.371 #kJ/mol + -analytic -3.3948E+0 0E+0 2.47906E+3 0E+0 0E+0 + +NiCl2:4H2O(s) +NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O + log_k 3.820 + delta_h -18.444 #kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 #kJ/mol + -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 + +NiCl2:6H2O(s) +NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O + log_k 3.040 + delta_h 0.548 #kJ/mol + # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG + -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 + +NiF2(s) +NiF2 = 1.000Ni+2 + 2.000F- + log_k -0.180 + delta_h -68.412 #kJ/mol + # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG + -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 + +NiI2(s) +NiI2 = 1.000Ni+2 + 2.000I- + log_k 9.610 + delta_h -72.152 #kJ/mol + # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG + -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 + +NiSe2(cr) +NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -69.890 + delta_h 368.851 #kJ/mol + # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL + -analytic -5.27017E+0 0E+0 -1.92664E+4 0E+0 0E+0 + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -2.830 + delta_h -145.927 #kJ/mol + # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE + -analytic -2.83953E+1 0E+0 7.62229E+3 0E+0 0E+0 + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -4.000 + delta_h -127.394 #kJ/mol + # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE + -analytic -2.63184E+1 0E+0 6.65424E+3 0E+0 0E+0 + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.370 + delta_h -147.107 #kJ/mol + # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE + -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k -3.500 + delta_h -136.012 #kJ/mol + # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE + -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 + +Nontronite_Nau-2 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 + 3.458H4(SiO4) - 1.832H2O - 8.168H+ + log_k 1.350 + delta_h -187.521 #kJ/mol + # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA + -analytic -3.15022E+1 0E+0 9.79489E+3 0E+0 0E+0 + +Np(CO3)(OH)(s) +Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 + +Np(HPO4)2(s) +Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 + +Np(OH)3(s) +Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O + log_k 18.000 #80ALL/KIP + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 + +Np(cr) +Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 154.335 + delta_h -946.829 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.1542E+1 0E+0 4.94562E+4 0E+0 0E+0 + +Np2O5(cr) +Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O + log_k 3.700 + delta_h -79.492 #kJ/mol + # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG + -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 + +NpO2(CO3)(s) +NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 + log_k -14.600 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 + log_k -14.220 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O + log_k -11.000 #03GUI/FAN + delta_h 30.995 #kJ/mol + # Enthalpy of formation: -2925.151 #kJ/mol + -analytic -5.56992E+0 0E+0 -1.61898E+3 0E+0 0E+0 + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 + log_k -26.810 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 + +NpO2(s) +NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O + log_k -9.750 + delta_h -53.682 #kJ/mol + # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG + -analytic -1.91547E+1 0E+0 2.804E+3 0E+0 0E+0 + +NpO2:2H2O(am) +NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O + log_k -0.700 #03GUI/FAN + delta_h -81.156 #kJ/mol + # Enthalpy of formation: -1618.186 #kJ/mol + -analytic -1.49179E+1 0E+0 4.23907E+3 0E+0 0E+0 + +NpO2OH(am,aged) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 4.700 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 + +NpO2OH(am,fresh) +NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O + log_k 5.300 #01LEM/FUG + delta_h -41.111 #kJ/mol + # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG + -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 + +NpO3:H2O(cr) +NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O + log_k 5.470 #01LEM/FUG + delta_h -52.240 #kJ/mol + # Enthalpy of formation: -1380.153 #kJ/mol + -analytic -3.68204E+0 0E+0 2.72868E+3 0E+0 0E+0 + +Okenite +CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O + log_k 9.180 + delta_h -44.388 #kJ/mol + # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 + -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 + +#Olivine +#Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) + # log_k + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG + # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 + +Orpiment +As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 + log_k -41.480 + delta_h -6.843 #kJ/mol + # Enthalpy of formation: -91.223 #kJ/mol + -analytic -4.26788E+1 0E+0 3.57434E+2 0E+0 0E+0 + +P(cr) +P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 + log_k 140.515 + delta_h -858.688 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -9.92037E+0 0E+0 4.48523E+4 0E+0 0E+0 + +Pa(cr) +Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 184.730 + delta_h -1179.526 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR + -analytic -2.19138E+1 0E+0 6.16108E+4 0E+0 0E+0 + +Pa2O5(s) +Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O + log_k -4.000 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 + +PaO2(s) +PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O + log_k 0.600 #76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 + +Paragonite +NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 16.800 + delta_h -301.622 #kJ/mol + # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV + -analytic -3.60418E+1 0E+0 1.57548E+4 0E+0 0E+0 + +Paralaurionite +PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k 0.620 #99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- + log_k -9.840 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 + +Pb(HPO4)(s) +Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- + log_k -4.250 #74NRI + delta_h 16.436 #kJ/mol + # Enthalpy of formation: -1318.116 #kJ/mol + -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 + +Pb(OH)2(s) +Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O + log_k 13.510 + delta_h -56.140 #kJ/mol + # Enthalpy of formation: -514.6 #kJ/mol #52LAT + -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 + +Pb(SeO3)(s) +Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 + log_k -12.500 #05OLI/NOL + delta_h 25.840 #kJ/mol + # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL + -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 + +Pb(SeO4)(s) +Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 + log_k -6.900 #05OLI/NOL + delta_h 4.720 #kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 #kJ/mol + -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 + +Pb(cr) +Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.240 + delta_h -278.843 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -1.61112E+0 0E+0 1.4565E+4 0E+0 0E+0 + +Pb2(SiO4)(s) +Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) + log_k 15.890 + delta_h -81.474 #kJ/mol + # Enthalpy of formation: -1377.88 #kJ/mol #98CHA + -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 + log_k -35.400 #74NAU/RYZ + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 + +Pb3(PO4)2(s) +Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- + log_k -5.260 #74NRI + delta_h -3.548 #kJ/mol + # Enthalpy of formation: -2598.892 #kJ/mol + -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O + log_k 2.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 + +PbB2O4(s) +PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.870 #91BAL/NOR + delta_h 2.761 #kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 #kJ/mol + -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 + +PbF2(s) +PbF2 = 1.000Pb+2 + 2.000F- + log_k -7.520 #99LOT/OCH + delta_h 6.530 #kJ/mol + # Enthalpy of formation: -676.31 #kJ/mol + -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 + +PbI2(cr) +PbI2 = 1.000Pb+2 + 2.000I- + log_k -8.050 + delta_h 62.801 #kJ/mol + # Enthalpy of formation: -175.441 #kJ/mol + -analytic 2.95225E+0 0E+0 -3.28032E+3 0E+0 0E+0 + +PbMoO4(s) +PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 + log_k -15.800 + delta_h 55.795 #kJ/mol + # Enthalpy of formation: -1051.875 #kJ/mol + -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 + +PbSiO3(Glass) +PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 6.600 + delta_h -36.814 #kJ/mol + # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ + -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 + +Pd(OH)2(s) +Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O + log_k -1.610 #70NAB/KAL + delta_h 13.223 #kJ/mol + # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA + -analytic 7.06567E-1 0E+0 -6.90684E+2 0E+0 0E+0 + +Pd(cr) +Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 9.960 #43TEM/WAT + delta_h -89.880 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -5.78628E+0 0E+0 4.69475E+3 0E+0 0E+0 + +PdBr2(cr) +PdBr2 = 1.000Pd+2 + 2.000Br- + log_k -13.310 #89BAE/McK + delta_h 51.263 #kJ/mol + # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK + -analytic -4.32912E+0 0E+0 -2.67765E+3 0E+0 0E+0 + +PdCl2(cr) +PdCl2 = 1.000Pd+2 + 2.000Cl- + log_k -9.200 + delta_h 54.423 #kJ/mol + # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA + -analytic 3.34486E-1 0E+0 -2.84271E+3 0E+0 0E+0 + +PdI2(cr) +PdI2 = 1.000Pd+2 + 2.000I- + log_k -25.870 + delta_h 139.923 #kJ/mol + # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK + -analytic -1.35658E+0 0E+0 -7.30868E+3 0E+0 0E+0 + +PdO(s) +PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O + log_k -6.020 + delta_h -10.547 #kJ/mol + # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA + -analytic -7.86775E+0 0E+0 5.50907E+2 0E+0 0E+0 + +PdS(s) +PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- + log_k -46.860 + delta_h 244.293 #kJ/mol + # Enthalpy of formation: -70.71 #kJ/mol #74MIL + -analytic -4.06177E+0 0E+0 -1.27603E+4 0E+0 0E+0 + +PdSe(s) +PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- + log_k -49.110 + delta_h 254.463 #kJ/mol + # Enthalpy of formation: -50.28 #kJ/mol #74MIL + -analytic -4.53006E+0 0E+0 -1.32915E+4 0E+0 0E+0 + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.280 #80HAR/WEA + delta_h -14.187 #kJ/mol + # Enthalpy of formation: -2791.303 #kJ/mol + -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 + +Periclase +MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O + log_k 21.580 + delta_h -151.230 #kJ/mol + # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG + -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 + +Phillipsite_Ca +Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 2.320 #09BLA + delta_h -83.630 #kJ/mol + # Enthalpy of formation: -4824.022 #kJ/mol + -analytic -1.23313E+1 0E+0 4.36829E+3 0E+0 0E+0 + +Phillipsite_K +KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 0.040 #09BLA + delta_h -46.433 #kJ/mol + # Enthalpy of formation: -4841.859 #kJ/mol + -analytic -8.0947E+0 0E+0 2.42536E+3 0E+0 0E+0 + +Phillipsite_Na +NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O + log_k 1.450 #09BLA + delta_h -64.815 #kJ/mol + # Enthalpy of formation: -4811.677 #kJ/mol + -analytic -9.90508E+0 0E+0 3.38552E+3 0E+0 0E+0 + +Phlogopite_K +KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 41.100 + delta_h -360.122 #kJ/mol + # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV + -analytic -2.19906E+1 0E+0 1.88105E+4 0E+0 0E+0 + +Phlogopite_Na +NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) + log_k 44.200 + delta_h -391.182 #kJ/mol + # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW + -analytic -2.4332E+1 0E+0 2.04328E+4 0E+0 0E+0 + +Phosgenite +Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- + log_k 19.900 #74NAU/RYZ + delta_h -163.291 #kJ/mol + # Enthalpy of formation: -844.259 #kJ/mol + -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 + +Picromerite +K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.330 #84HAR/MOL + delta_h 33.487 #kJ/mol + # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ + -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 + +Pirssonite +Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O + log_k -8.910 #99KON/KON + delta_h 9.580 #kJ/mol + # Enthalpy of formation: -2955.38 #kJ/mol + -analytic -7.23166E+0 0E+0 -5.00398E+2 0E+0 0E+0 + +Plattnerite +PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 + log_k 6.610 + delta_h -16.507 #kJ/mol + # Enthalpy of formation: -274.47 #kJ/mol #98CHA + -analytic 3.7181E+0 0E+0 8.62219E+2 0E+0 0E+0 + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O + log_k 13.240 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 + +Plumbonacrite +Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O + log_k -42.090 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 + +Polydymite +Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 + log_k -82.260 + delta_h 375.879 #kJ/mol + # Enthalpy of formation: -326.352 #kJ/mol #74MIL + -analytic -1.64089E+1 0E+0 -1.96335E+4 0E+0 0E+0 + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O + log_k -13.740 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 + +Portlandite +Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O + log_k 22.810 #10BLA/BOU1 + delta_h -130.078 #kJ/mol + # Enthalpy of formation: -984.582 #kJ/mol + -analytic 2.13461E-2 0E+0 6.79444E+3 0E+0 0E+0 + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.030 #01LEM/FUG + delta_h -32.718 #kJ/mol + # Enthalpy of formation: -3112.377 #kJ/mol + -analytic -2.17619E+1 0E+0 1.70898E+3 0E+0 0E+0 + +Pu(OH)3(cr) +Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O + log_k 15.800 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 + +Pu(OH)4(am) +Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -0.800 #89LEM/GAR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 + +Pu(PO4)(s,hyd) +Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- + log_k -5.040 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 + +Pu(cr) +Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 165.915 + delta_h -1011.435 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG + -analytic -1.12805E+1 0E+0 5.28308E+4 0E+0 0E+0 + +Pu2O3(s) +Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O + log_k 50.630 + delta_h -385.070 #kJ/mol + # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG + -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 + +PuAs(s) +PuAs = 1.000AsO4-3 + 1.000PuO2+2 - 0.500H2O + 1.000H+ - 2.750O2 + log_k 192.005 + delta_h -1293.893 #kJ/mol + # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG + -analytic -3.46749E+1 0E+0 6.75846E+4 0E+0 0E+0 + +PuF4(s) +PuF4 = 1.000Pu+4 + 4.000F- + log_k -26.070 #01LEM/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 + +PuO2(CO3)(s) +PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 + log_k -14.650 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 + +PuO2(OH)(s) +PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O + log_k 5.000 #01LEM/FUG + delta_h -36.164 #kJ/mol + # Enthalpy of formation: -1159.793 #kJ/mol + -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O + log_k 5.500 #01LEM/FUG + delta_h -46.718 #kJ/mol + # Enthalpy of formation: -1632.808 #kJ/mol + -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 + +PuO2(Ox):3H2O(s) +PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O + log_k -10.000 #05HUM/AND + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 + +PuO2(coll,hyd) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k 0.200 #07NEC/ALT3 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 + +PuO2(s) +PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O + log_k -8.030 + delta_h -55.755 #kJ/mol + # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG + -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 + +PuO2:2H2O(am) +PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O + log_k -2.370 #03GUI/FAN + delta_h -58.548 #kJ/mol + # Enthalpy of formation: -1624.667 #kJ/mol + -analytic -1.26272E+1 0E+0 3.05817E+3 0E+0 0E+0 + +Pyrite +FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -58.780 + delta_h 324.813 #kJ/mol + # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI + -analytic -1.87529E+0 0E+0 -1.69661E+4 0E+0 0E+0 + +Pyrochroite +Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O + log_k 15.300 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 + +Pyromorphite +Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- + log_k -25.750 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 + +Pyromorphite-Br +Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- + log_k -19.450 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 + +Pyromorphite-F +Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- + log_k -13.100 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 + +Pyromorphite-OH +Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k -4.150 #74NRI + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 + +Pyrophyllite +Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k -0.420 + delta_h -138.256 #kJ/mol + # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM + -analytic -2.46414E+1 0E+0 7.2216E+3 0E+0 0E+0 + +Pyrrhotite +Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 + log_k -11.179 + delta_h 38.819 #kJ/mol + # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM + -analytic -4.37788E+0 0E+0 -2.02766E+3 0E+0 0E+0 + +Quartz +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -3.740 + delta_h 21.166 #kJ/mol + # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT + -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 + +Ra(CO3)(s) +Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 + log_k -8.300 #85LAN/RIE + delta_h 13.390 #kJ/mol + # Enthalpy of formation: -1216.646 #kJ/mol + -analytic -5.95418E+0 0E+0 -6.99407E+2 0E+0 0E+0 + +Ra(NO3)2(s) +Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- + log_k -2.210 + delta_h 49.980 #kJ/mol + # Enthalpy of formation: -991.706 #kJ/mol + -analytic 6.54611E+0 0E+0 -2.61063E+3 0E+0 0E+0 + +Ra(OH)2(s) +Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O + log_k 30.990 + delta_h -149.763 #kJ/mol + # Enthalpy of formation: -949.923 #kJ/mol + -analytic 4.75269E+0 0E+0 7.82265E+3 0E+0 0E+0 + +Ra(SO4)(s) +Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 + log_k -10.260 #99SCH, 85LAN/RIE + delta_h 38.910 #kJ/mol + # Enthalpy of formation: -1476.275 #kJ/mol + -analytic -3.44327E+0 0E+0 -2.03241E+3 0E+0 0E+0 + +Ra(cr) +Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.430 + delta_h -807.788 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA + -analytic -8.81751E-2 0E+0 4.21936E+4 0E+0 0E+0 + +RaCl2:2H2O(s) +RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O + log_k -0.730 + delta_h 32.220 #kJ/mol + # Enthalpy of formation: -1466.065 #kJ/mol + -analytic 4.91469E+0 0E+0 -1.68297E+3 0E+0 0E+0 + +Rb(s) +Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 + log_k 71.255 + delta_h -391.002 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 2.75458E+0 0E+0 2.04234E+4 0E+0 0E+0 + +Rb2MoO4(s) +Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ + log_k 3.100 + delta_h -5.391 #kJ/mol + # Enthalpy of formation: -1493.849 #kJ/mol + -analytic 2.15554E+0 0E+0 2.81591E+2 0E+0 0E+0 + +Realgar +AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 + log_k -2.575 + delta_h -109.359 #kJ/mol + # Enthalpy of formation: -71.406 #kJ/mol + -analytic -2.17338E+1 0E+0 5.71218E+3 0E+0 0E+0 + +Rhodochrosite +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -11.130 #92PEA/BER + delta_h -5.899 #kJ/mol + # Enthalpy of formation: -890.081 #kJ/mol + -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 + +Rhodochrosite(syn) +Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 + log_k -10.520 + delta_h -6.792 #kJ/mol + # Enthalpy of formation: -889.188 #kJ/mol #92JOH + -analytic -1.17099E+1 0E+0 3.5477E+2 0E+0 0E+0 + +Ripidolite_Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O + log_k 61.350 + delta_h -633.385 #kJ/mol + # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 + -analytic -4.96141E+1 0E+0 3.3084E+4 0E+0 0E+0 + +Romarchite +SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O + log_k 1.590 + delta_h -11.207 #kJ/mol + # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ + -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 + +Rutherfordine +(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 + log_k -14.760 #03GUI/FAN + delta_h -2.929 #kJ/mol + # Enthalpy of formation: -1691.301 #kJ/mol + -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 + +S(cr) +S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 + log_k -45.130 + delta_h 263.463 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic 1.02667E+0 0E+0 -1.37616E+4 0E+0 0E+0 + +Sacchite +MnCl2 = 1.000Mn+2 + 2.000Cl- + log_k 8.770 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 + +Sanidine +KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O + log_k 0.580 + delta_h -65.073 #kJ/mol + # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE + -analytic -1.08203E+1 0E+0 3.39899E+3 0E+0 0E+0 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 29.340 + delta_h -271.305 #kJ/mol + # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE + -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.550 + delta_h -259.175 #kJ/mol + # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE + -analytic -1.88554E+1 0E+0 1.35376E+4 0E+0 0E+0 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.380 + delta_h -240.632 #kJ/mol + # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE + -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 26.000 + delta_h -260.345 #kJ/mol + # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE + -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 25.700 + delta_h -248.260 #kJ/mol + # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE + -analytic -1.77932E+1 0E+0 1.29675E+4 0E+0 0E+0 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.170 + delta_h -252.772 #kJ/mol + # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE + -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.790 + delta_h -272.485 #kJ/mol + # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE + -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O + log_k 28.670 + delta_h -261.390 #kJ/mol + # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE + -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 + +Saponite_SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O + log_k 31.470 + delta_h -285.499 #kJ/mol + # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA + -analytic -1.85472E+1 0E+0 1.49126E+4 0E+0 0E+0 + +Saponite_SapCa(4.151H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O + log_k 28.300 + delta_h -255.590 #kJ/mol + # Enthalpy of formation: -7210.45 #kJ/mol #09GAI + -analytic -1.64774E+1 0E+0 1.33504E+4 0E+0 0E+0 + +Sb(cr) +Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 + log_k 52.815 + delta_h -336.045 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -6.05738E+0 0E+0 1.75528E+4 0E+0 0E+0 + +Sb2O5(s) +Sb2O5 = 2.000Sb(OH)5 - 5.000H2O + log_k -7.400 #48TOU/MOU in 76BAE/MES + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 + +Schoepite +UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O + log_k 5.960 #91SAN/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 + +Schoepite(des) +UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O + log_k 5.000 + delta_h -55.777 #kJ/mol + # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG + -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 + +Scolecite +CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O + log_k 16.650 + delta_h -240.212 #kJ/mol + # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO + -analytic -2.54333E+1 0E+0 1.25471E+4 0E+0 0E+0 + +Se(s) +Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 + log_k -50.610 + delta_h 294.063 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic 9.07551E-1 0E+0 -1.536E+4 0E+0 0E+0 + +Se3U(cr) +Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O + log_k -18.270 + delta_h 47.560 #kJ/mol + # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG + -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 + +SeO3(cr) +SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O + log_k 20.360 + delta_h -154.570 #kJ/mol + # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL + -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 + +SeU(cr) +SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 + log_k 80.330 + delta_h -584.663 #kJ/mol + # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL + -analytic -2.20984E+1 0E+0 3.0539E+4 0E+0 0E+0 + +Si(cr) +Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 + log_k 149.170 + delta_h -877.400 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -4.54366E+0 0E+0 4.58297E+4 0E+0 0E+0 + +SiO2(am) +SiO2 = 1.000H4(SiO4) - 2.000H2O + log_k -2.710 #00GUN/ARN + delta_h 13.522 #kJ/mol + # Enthalpy of formation: -903.056 #kJ/mol + -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 + +Siderite +Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 + log_k -10.800 #92BRU/WER + delta_h -12.012 #kJ/mol + # Enthalpy of formation: -753.218 #kJ/mol + -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 + +Siderophyllite +KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O + log_k 40.570 + delta_h -484.778 #kJ/mol + # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW + -analytic -4.43593E+1 0E+0 2.53217E+4 0E+0 0E+0 + +Sm(OH)3(am) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 17.850 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 + +Sm(OH)3(s) +Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O + log_k 16.130 #98DIA/RAG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 + +Sm(cr) +Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 181.105 + delta_h -1110.844 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM + -analytic -1.35061E+1 0E+0 5.80233E+4 0E+0 0E+0 + +Sm2(CO3)3(s) +Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 + log_k -34.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 + +Sm2(SO4)3(s) +Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 + log_k -9.800 #95SPA/BRU + delta_h -211.318 #kJ/mol + # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA + -analytic -4.68213E+1 0E+0 1.10379E+4 0E+0 0E+0 + +Sm2O3(s) +Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O + log_k 43.110 + delta_h -355.039 #kJ/mol + # Enthalpy of formation: -1884.849 #kJ/mol + -analytic -1.90901E+1 0E+0 1.8545E+4 0E+0 0E+0 + +SmCl3:6H2O(s) +SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O + log_k 4.800 #96FAL/REA + delta_h -38.311 #kJ/mol + # Enthalpy of formation: -2869.108 #kJ/mol + -analytic -1.91179E+0 0E+0 2.00112E+3 0E+0 0E+0 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O + log_k -17.500 #95SPA/BRU + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 + +SmOHCO3(cr) +SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O + log_k -10.230 + delta_h -38.859 #kJ/mol + # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG + -analytic -1.70378E+1 0E+0 2.02974E+3 0E+0 0E+0 + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O + log_k -7.310 + delta_h -51.074 #kJ/mol + # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG + -analytic -1.62578E+1 0E+0 2.66778E+3 0E+0 0E+0 + +SmPO4:H2O(am) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -5.000 #05CET/WOO + delta_h -26.480 #kJ/mol + # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO + -analytic -9.63909E+0 0E+0 1.38314E+3 0E+0 0E+0 + +SmPO4:H2O(cr) +SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O + log_k -6.670 #97LIU/BYR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 + +SmectiteMX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 1.860Al+3 + 3.738H4(SiO4) + 0.035Fe+2 - 2.952H2O - 7.048H+ + log_k 5.270 + delta_h -184.029 #kJ/mol + # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA + -analytic -2.69704E+1 0E+0 9.61249E+3 0E+0 0E+0 + +Smectite_MX80(3.989H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O + log_k 1.780 + delta_h -157.245 #kJ/mol + # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA + -analytic -2.57681E+1 0E+0 8.21347E+3 0E+0 0E+0 + +Smectite_MX80(5.189H2O) +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O + log_k 1.440 + delta_h -149.152 #kJ/mol + # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA + -analytic -2.46903E+1 0E+0 7.79074E+3 0E+0 0E+0 + +Sn(OH)4(s) +Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O + log_k -1.280 #70BAR/KLI in 01SEB/POT + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 + +Sn(OH)Cl(s) +Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O + log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 + +Sn(cr)(alfa) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.810 + delta_h -287.400 #kJ/mol + # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ + -analytic -2.54024E+0 0E+0 1.50119E+4 0E+0 0E+0 + +Sn(cr)(beta) +Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 47.790 + delta_h -289.380 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -2.90713E+0 0E+0 1.51153E+4 0E+0 0E+0 + +SnO2(am) +SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O + log_k -14.770 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 + +SnSe(alfa) +SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- + log_k -21.670 + delta_h 114.183 #kJ/mol + # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL + -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 + +SnSe2(s) +SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 + log_k -73.780 + delta_h 413.646 #kJ/mol + # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL + -analytic -1.31244E+0 0E+0 -2.16062E+4 0E+0 0E+0 + +Soddyite(synt1) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 3.900 #97PER/CAS + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 + +Soddyite(synt2) +(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O + log_k 6.430 #07GOR/MAZ + delta_h -25.454 #kJ/mol + # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ + -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O + log_k 39.400 #08GOR/FEI + delta_h -517.390 #kJ/mol + # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL + -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 + +Sphaerocobaltite +CoCO3 = 1.000Co+2 + 1.000CO3-2 + log_k -11.200 #99GRA2 + delta_h -9.421 #kJ/mol + # Enthalpy of formation: -723.409 #kJ/mol + -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 + +Sr(HPO4)(s) +Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- + log_k 0.280 #97MAR/SMI + delta_h -19.487 #kJ/mol + # Enthalpy of formation: -1834.012 #kJ/mol + -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 + +Sr(NO3)2(cr) +Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- + log_k 0.400 + delta_h 17.760 #kJ/mol + # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG + -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O + log_k 0.050 #25/08/1994 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O + log_k -0.870 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 + +Sr(OH)2(s) +Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O + log_k 27.510 + delta_h -153.670 #kJ/mol + # Enthalpy of formation: -968.89 #kJ/mol #98CHA + -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O + log_k 24.320 #98FEL/DIX + delta_h -57.000 #kJ/mol + # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA + -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 + +Sr(SeO3)(cr) +Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 + log_k -6.300 #05OLI/NOL + delta_h -6.160 #kJ/mol + # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL + -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 + +Sr(SeO4)(s) +Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 + log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol + # Enthalpy of formation: -1132.559 #kJ/mol + -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 + +Sr(cr) +Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 141.780 + delta_h -830.663 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -3.7457E+0 0E+0 4.33885E+4 0E+0 0E+0 + +Sr2SiO4(s) +Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) + log_k 43.250 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 + log_k -16.080 + delta_h -109.493 #kJ/mol + # Enthalpy of formation: -3319.487 #kJ/mol + -analytic -3.52623E+1 0E+0 5.71921E+3 0E+0 0E+0 + +Sr3(PO4)2(s) +Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- + log_k 10.530 #06BLA/IGN + delta_h -147.900 #kJ/mol + # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM + -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O + log_k 7.170 #05KIM/PAR + delta_h -261.630 #kJ/mol + # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE + -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 + +SrBr2(s) +SrBr2 = 1.000Sr+2 + 2.000Br- + log_k 12.500 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 + +SrBr2:6H2O(s) +SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O + log_k 2.820 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 + +SrBr2:H2O(s) +SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O + log_k 8.800 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 + +SrCl2(s) +SrCl2 = 1.000Sr+2 + 2.000Cl- + log_k 8.120 + delta_h -56.210 #kJ/mol + # Enthalpy of formation: -828.85 #kJ/mol #98CHA + -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 + +SrCl2:2H2O(s) +SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol + # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA + -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 + +SrCl2:6H2O(s) +SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O + log_k 1.610 + delta_h 23.760 #kJ/mol + # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA + -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 + +SrCl2:H2O(s) +SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol + # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA + -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 + +SrCrO4(s) +SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 + log_k -4.650 #97MAR/SMI + delta_h -10.125 #kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 #kJ/mol + -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 + +SrF2(cr) +SrF2 = 1.000Sr+2 + 2.000F- + log_k -8.540 #96FAL/REA + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 + +SrMoO4(s) +SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 + log_k -6.590 #54RAO in 74OHA/KEN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 + +SrO(cr) +SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O + log_k 41.980 + delta_h -244.690 #kJ/mol + # Enthalpy of formation: -592.04 #kJ/mol #98CHA + -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 + +SrS(s) +SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- + log_k 14.680 # + delta_h -93.570 #kJ/mol + # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA + -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 + +SrSiO3(s) +SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O + log_k 13.160 + delta_h -80.278 #kJ/mol + # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ + -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 + +SrZrSi2O7(cr) +SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O + log_k 5.200 + delta_h -155.158 #kJ/mol + # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR + -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 + +Stellerite +Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O + log_k 6.990 + delta_h -325.096 #kJ/mol + # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU + -analytic -4.99643E+1 0E+0 1.69809E+4 0E+0 0E+0 + +Stibnite +Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O + log_k -56.030 + delta_h 269.695 #kJ/mol + # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM + -analytic -8.78153E+0 0E+0 -1.40871E+4 0E+0 0E+0 + +Stilbite +NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) + log_k 23.050 + delta_h -434.152 #kJ/mol + # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU + -analytic -5.30101E+1 0E+0 2.26773E+4 0E+0 0E+0 + +Stilleite +ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- + log_k -12.050 + delta_h 36.910 #kJ/mol + # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL + -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O + log_k 49.660 #10BLA/BOU2 + delta_h -397.795 #kJ/mol + # Enthalpy of formation: -6370.329 #kJ/mol + -analytic -2.00306E+1 0E+0 2.07782E+4 0E+0 0E+0 + +Strontianite +Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 + log_k -9.270 #84BUS/PLU + delta_h -0.366 #kJ/mol + # Enthalpy of formation: -1225.764 #kJ/mol + -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 + +Sudoite +Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O + log_k 37.960 + delta_h -530.892 #kJ/mol + # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR + -analytic -5.50481E+1 0E+0 2.77304E+4 0E+0 0E+0 + +Sylvite +KCl = 1.000K+ + 1.000Cl- + log_k 0.870 + delta_h 17.460 #kJ/mol + # Enthalpy of formation: -436.68 #kJ/mol #98CHA + -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.450 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O + log_k 17.380 #84HAR/MOL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 + +Talc +Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O + log_k 24.940 + delta_h -210.356 #kJ/mol + # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR + -analytic -1.19127E+1 0E+0 1.09876E+4 0E+0 0E+0 + +Tc(cr) +Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 + log_k 60.900 + delta_h -451.356 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN + -analytic -1.81741E+1 0E+0 2.35759E+4 0E+0 0E+0 + +Tc2O7(s) +Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O + log_k 15.310 + delta_h -46.470 #kJ/mol + # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN + -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 + +Tc2O7:H2O(s) +Tc2O7:H2O = 2.000H+ + 2.000TcO4- + log_k 14.100 + delta_h -44.654 #kJ/mol + # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN + -analytic 6.27697E+0 0E+0 2.33244E+3 0E+0 0E+0 + +TcO2(cr) +TcO2 = 1.000TcO(OH)2 - 1.000H2O + log_k -9.140 #97NGU/LAN + delta_h -5.690 #kJ/mol + # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN + -analytic -1.01368E+1 0E+0 2.97209E+2 0E+0 0E+0 + +TcO2:1.63H2O(s) +TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O + log_k -8.400 #99RAR/RAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 + +Th(HPO4)2(s) +Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- + log_k -16.110 #Estimated from An(IV) correlations + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O + log_k -11.250 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 + +Th(cr) +Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 209.450 + delta_h -1328.226 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG + -analytic -2.32449E+1 0E+0 6.9378E+4 0E+0 0E+0 + +ThF4(cr) +ThF4 = 1.000Th+4 + 4.000F- + log_k -19.110 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 + +ThO2(aged) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 8.500 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 + +ThO2(coll) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 11.100 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 + +ThO2(cr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 1.770 + delta_h -113.960 #kJ/mol + # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG + -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 + +ThO2(fresh) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 9.300 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 + +ThO2(mcr) +ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O + log_k 3.000 #09RAN/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 + +Thermonatrite +Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O + log_k 0.480 #84HAR/MOL + delta_h -12.040 #kJ/mol + # Enthalpy of formation: -1429.7 #kJ/mol #82VAN + -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 + +Thernardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.360 + delta_h -2.200 #kJ/mol + # Enthalpy of formation: -1387.82 #kJ/mol #98CHA + -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 + +Tiemannite +HgSe = 1.000Hg+2 - 1.000H+ + 1.000HSe- + log_k -45.430 + delta_h 241.521 #kJ/mol + # Enthalpy of formation: -57.011 #kJ/mol + -analytic -3.1174E+0 0E+0 -1.26155E+4 0E+0 0E+0 + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O + log_k 65.580 #10BLA/BOU1 + delta_h -372.499 #kJ/mol + # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH + -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O + log_k 62.940 #10BLA/BOU1 + delta_h -307.419 #kJ/mol + # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 + -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 + +Trevorite +Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O + log_k 9.400 + delta_h -214.413 #kJ/mol + # Enthalpy of formation: -1081.173 #kJ/mol + -analytic -2.81635E+1 0E+0 1.11996E+4 0E+0 0E+0 + +Troilite +FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- + log_k -5.310 #91DAV + delta_h 2.015 #kJ/mol + # Enthalpy of formation: -108.315 #kJ/mol + -analytic -4.95699E+0 0E+0 -1.05251E+2 0E+0 0E+0 + +Trona +Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O + log_k -11.380 #84HAR/MOL + delta_h 38.960 #kJ/mol + # Enthalpy of formation: -2682.1 #kJ/mol #82VAN + -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 + +Truscottite +Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O + log_k 77.080 + delta_h -479.088 #kJ/mol + # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 + -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O + log_k -16.070 #92GRE/FUG + delta_h -4.902 #kJ/mol + # Enthalpy of formation: -4334.819 #kJ/mol + -analytic -1.69288E+1 0E+0 2.56049E+2 0E+0 0E+0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O + log_k -3.170 #92GRE/FUG + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 + +U(SO4)2(cr) +U(SO4)2 = 1.000U+4 + 2.000SO4-2 + log_k -11.680 + delta_h -100.280 #kJ/mol + # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG + -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O + log_k -11.720 + delta_h -70.000 #kJ/mol + # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG + -analytic -2.39835E+1 0E+0 3.65635E+3 0E+0 0E+0 + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O + log_k -12.770 + delta_h -33.920 #kJ/mol + # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG + -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 + +U(cr) +U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.810 + delta_h -1150.726 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG + -analytic -2.27882E+1 0E+0 6.01065E+4 0E+0 0E+0 + +U2O7Ba(cr) +U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 21.390 + delta_h -193.090 #kJ/mol + # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG + -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 + +U2O7Ba2(cr) +U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O + log_k 35.350 + delta_h -237.344 #kJ/mol + # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG + -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 + +U2O7Na2(s) +U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O + log_k 22.600 + delta_h -172.370 #kJ/mol + # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG + -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 + +U3As4(s) +U3As4 = 3.000UO2+2 - 3.000H2O + 6.000H+ + 4.000AsO4-3 - 9.500O2 + log_k 730.640 + delta_h -4916.797 #kJ/mol + # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN + -analytic -1.30745E+2 0E+0 2.56822E+5 0E+0 0E+0 + +UAs(s) +UAs = 1.000UO2+2 - 0.500H2O + 1.000H+ + 1.000AsO4-3 - 2.750O2 + log_k 225.935 + delta_h -1496.557 #kJ/mol + # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN + -analytic -3.62501E+1 0E+0 7.81705E+4 0E+0 0E+0 + +UAs2(s) +UAs2 = 1.000UO2+2 - 2.000H2O + 4.000H+ + 2.000AsO4-3 - 4.000O2 + log_k 278.200 + delta_h -1923.084 #kJ/mol + # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN + -analytic -5.87094E+1 0E+0 1.0045E+5 0E+0 0E+0 + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O + log_k -29.010 + delta_h 40.570 #kJ/mol + # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI + -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 + log_k -27.180 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O + log_k -4.640 #92GRE/FUG + delta_h 5.048 #kJ/mol + # Enthalpy of formation: -3469.968 #kJ/mol + -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 + +UO2(OH)2(beta) +UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O + log_k 4.930 + delta_h -56.860 #kJ/mol + # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG + -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O + log_k -8.930 #05HUM/AND + delta_h -5.160 #kJ/mol #05HUM/AND + # Enthalpy of formation: -2701.99 #kJ/mol + -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 + +UO2(SO3)(cr) +UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 + log_k -15.830 + delta_h 6.450 #kJ/mol + # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG + -analytic -1.47E+1 0E+0 -3.36906E+2 0E+0 0E+0 + +UO2(SO4)(cr) +UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 + log_k 1.890 #92GRE/FUG + delta_h -83.200 #kJ/mol + # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG + -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O + log_k -1.590 + delta_h -35.915 #kJ/mol + # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG + -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O + log_k -1.590 + delta_h -27.145 #kJ/mol + # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG + -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O + log_k -1.500 #92GRE/FUG + delta_h -34.330 #kJ/mol + # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG + -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 + +UO2.25(s) +UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 + log_k -11.748 + delta_h -36.377 #kJ/mol + # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG + -analytic -1.81205E+1 0E+0 1.90011E+3 0E+0 0E+0 + +UO2.34(beta) +UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 + log_k -13.987 + delta_h -22.008 #kJ/mol + # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN + -analytic -1.78422E+1 0E+0 1.14953E+3 0E+0 0E+0 + +UO2.67(s) +UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 + log_k -21.953 + delta_h 25.618 #kJ/mol + # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG + -analytic -1.74652E+1 0E+0 -1.33813E+3 0E+0 0E+0 + +UO2:2H2O(am) +UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O + log_k 1.500 #03GUI/FAN + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 + +UO3(alfa) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 9.520 + delta_h -92.420 #kJ/mol + # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN + -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 + +UO3(beta) +UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O + log_k 8.300 + delta_h -84.530 #kJ/mol + # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG + -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 + +UO3Na(s) +UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O + log_k 8.340 + delta_h -56.397 #kJ/mol + # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG + -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 + +UO4Ba(s) +UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 17.640 + delta_h -131.660 #kJ/mol + # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG + -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 + +UO4Ca(cr) +UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 15.930 + delta_h -131.360 #kJ/mol + # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG + -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 + +UO4Li2(s) +UO4Li2 = 2.000Li+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 27.940 + delta_h -179.400 #kJ/mol + # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG + -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 + +UO4Mg(cr) +UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 23.230 + delta_h -200.360 #kJ/mol + # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG + -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 + +UO4Na2(alfa) +UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 30.030 + delta_h -173.640 #kJ/mol + # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG + -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 + +UO4Na3(cr) +UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O + log_k 56.280 + delta_h -293.807 #kJ/mol + # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG + -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 + +UO4Sr(alfa) +UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O + log_k 19.160 + delta_h -151.960 #kJ/mol + # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG + -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 + +UO6Ba3(cr) +UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O + log_k 92.700 + delta_h -556.320 #kJ/mol + # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG + -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 + +US2(cr) +US2 = 1.000U+4 - 2.000H+ + 2.000HS- + log_k -2.430 + delta_h -103.400 #kJ/mol + # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG + -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 + +USe2(beta) +USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- + log_k 2.820 + delta_h -135.600 #kJ/mol + # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG + -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 + +Uraninite +UO2 = 1.000U+4 - 4.000H+ + 2.000H2O + log_k -4.850 + delta_h -77.860 #kJ/mol + # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG + -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O + log_k 9.420 #92NGU/SIL + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 + +Vaesite +NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 + log_k -60.960 + delta_h 320.151 #kJ/mol + # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG + -analytic -4.87203E+0 0E+0 -1.67226E+4 0E+0 0E+0 + +Valentinite +Sb2O3 = 2.000Sb(OH)3 - 3.000H2O + log_k -8.480 #52GAY/GAR in 76BAE/MES + delta_h 18.500 #kJ/mol + # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI + -analytic -5.23894E+0 0E+0 -9.66321E+2 0E+0 0E+0 + +Vaterite +CaCO3 = 1.000Ca+2 + 1.000CO3-2 + log_k -7.900 + delta_h -14.930 #kJ/mol + # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR + -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 39.550 + delta_h -377.538 #kJ/mol + # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE + -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 37.440 + delta_h -335.539 #kJ/mol + # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE + -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.040 + delta_h -379.808 #kJ/mol + # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE + -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O + log_k 38.390 + delta_h -355.541 #kJ/mol + # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE + -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 + +Vermiculite_SO +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 1.438Al+3 + 2.778H4(SiO4) + 0.028Fe+2 + 0.888H2O - 10.888H+ + log_k 45.910 + delta_h -463.877 #kJ/mol + # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA + -analytic -3.53576E+1 0E+0 2.42299E+4 0E+0 0E+0 + +Vivianite +Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O + log_k 3.120 + delta_h -9.561 #kJ/mol + # Enthalpy of formation: -5152.279 #kJ/mol + -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 + +Wairakite +CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O + log_k 14.440 + delta_h -246.216 #kJ/mol + # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV + -analytic -2.86951E+1 0E+0 1.28607E+4 0E+0 0E+0 + +Witherite +Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 + log_k -8.560 #86BUS/PLU + delta_h 2.941 #kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 #kJ/mol + -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 + +Xonotlite +Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O + log_k 91.340 #10BLA/BOU1 + delta_h -573.864 #kJ/mol + # Enthalpy of formation: -10022.15 #kJ/mol #56NEW + -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 + +Zeolite_CaP +Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O + log_k 45.150 #09BLA + delta_h -527.736 #kJ/mol + # Enthalpy of formation: -11129.11 #kJ/mol #09BLA + -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O + log_k -1.538 #05OLI/NOL + delta_h -13.330 #kJ/mol + # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL + -analytic -3.87331E+0 0E+0 6.96273E+2 0E+0 0E+0 + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 + log_k -27.450 + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 + +ZnB2O4(s) +ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O + log_k -10.190 #91BAL/NOR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + log_k -32.270 + delta_h -47.500 #kJ/mol + # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR + -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O + log_k -27.080 #05BRO/CUR + delta_h -33.430 #kJ/mol + # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR + -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 + +Zr(OH)4(am,aged) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR + # delta_h 0.000 #kJ/mol + # Enthalpy of formation: #kJ/mol + -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O + log_k -3.240 #05BRO/CUR + delta_h -89.620 #kJ/mol + # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR + -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 + log_k 1.240 + delta_h -181.980 #kJ/mol + # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR + -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O + log_k -7.650 + delta_h -99.600 #kJ/mol + # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR + -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 + +Zr(cr) +Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 + log_k 178.570 + delta_h -1168.026 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR + -analytic -2.60591E+1 0E+0 6.10102E+4 0E+0 0E+0 + +ZrBr4(cr) +ZrBr4 = 4.000Br- + 1.000Zr+4 + log_k 38.520 + delta_h -334.640 #kJ/mol + # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR + -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 + +ZrCl(s) +ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 + log_k 133.725 + delta_h -904.025 #kJ/mol + # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR + -analytic -2.46531E+1 0E+0 4.72204E+4 0E+0 0E+0 + +ZrCl2(s) +ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 94.640 + delta_h -679.623 #kJ/mol + # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR + -analytic -2.44247E+1 0E+0 3.54991E+4 0E+0 0E+0 + +ZrCl3(s) +ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 62.215 + delta_h -489.522 #kJ/mol + # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR + -analytic -2.35454E+1 0E+0 2.55695E+4 0E+0 0E+0 + +ZrCl4(s) +ZrCl4 = 4.000Cl- + 1.000Zr+4 + log_k 28.600 + delta_h -296.020 #kJ/mol + # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR + -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 + +ZrF2(s) +ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 + log_k 75.600 + delta_h -602.963 #kJ/mol + # Enthalpy of formation: -956 #kJ/mol #97VIS/COR + -analytic -3.00344E+1 0E+0 3.14949E+4 0E+0 0E+0 + +ZrF3(s) +ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 + log_k 24.295 + delta_h -321.432 #kJ/mol + # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR + -analytic -3.20173E+1 0E+0 1.67895E+4 0E+0 0E+0 + +ZrF4(beta) +ZrF4 = 4.000F- + 1.000Zr+4 + log_k -27.250 + delta_h -38.600 #kJ/mol + # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR + -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 + +ZrI4(cr) +ZrI4 = 4.000I- + 1.000Zr+4 + log_k 44.590 + delta_h -346.720 #kJ/mol + # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR + -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 + +ZrO2(cr) +ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O + log_k -7.000 + delta_h -79.560 #kJ/mol + # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR + -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 + +ZrSiO4(s) +ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + log_k -14.360 + delta_h -35.494 #kJ/mol + # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR + -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O + log_k 12.370 + delta_h -262.282 #kJ/mol + # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE + -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 + + + + +# PMATCH GASES + +CH4(g) +CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 + log_k 130.910 + delta_h -861.919 #kJ/mol + # Enthalpy of formation: -74.873 #kJ/mol #98CHA + -analytic -2.00915E+1 0E+0 4.50211E+4 0E+0 0E+0 + +CO(g) +CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 + log_k 28.350 + delta_h -272.803 #kJ/mol + # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG + -analytic -1.9443E+1 0E+0 1.42495E+4 0E+0 0E+0 + +CO2(g) +CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O + log_k -18.150 + delta_h 4.110 #kJ/mol + # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG + -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 + +Cl2(g) +Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 + log_k 2.990 + delta_h -54.397 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.53993E+0 0E+0 2.84135E+3 0E+0 0E+0 + +H2(g) +H2 = 1.000H2O - 0.500O2 + log_k 42.990 + delta_h -279.763 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol #89COX/WAG + -analytic -6.0223E+0 0E+0 1.4613E+4 0E+0 0E+0 + +H2O(g) +H2O = 1.000H2O + log_k 1.500 + delta_h -44.004 #kJ/mol + # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG + -analytic -6.20916E+0 0E+0 2.29849E+3 0E+0 0E+0 + +H2S(g) +H2S = 1.000H+ + 1.000HS- + log_k -8.000 + delta_h 4.300 #kJ/mol + # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG + -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 + +HCl(g) +HCl = 1.000H+ + 1.000Cl- + log_k 6.290 + delta_h -74.770 #kJ/mol + # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG + -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 + +O2(g) +O2 = 1.000O2 + log_k -2.900 + delta_h -12.134 #kJ/mol + # Enthalpy of formation: 0 #kJ/mol + -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 + +SO2(g) +SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O + log_k -8.940 + delta_h -48.420 #kJ/mol + # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG + -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 + diff --git a/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/SIT/ThermoChimie7d_sit_JUNE_2011.dat index a0be86d5..99c2868b 100644 --- a/SIT/ThermoChimie7d_sit_JUNE_2011.dat +++ b/SIT/ThermoChimie7d_sit_JUNE_2011.dat @@ -40,7 +40,7 @@ # Wanner, H. (2001) Chemical Thermodynamics 4. Chemical # thermodynamics of neptunium and plutonium. NEA OECD, Elsevier; # -# Guillaumont, R., Fanghnel, J., Neck, V., Fuger, J., Palmer, D.A., +# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A., # Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on # the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, # Americium and Technetium. NEA OECD, Elsevier; @@ -50,16 +50,16 @@ # Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland # Elsevier Science Publishers B.V., Amsterdam, Netherlands; # -# Hummel, W., Anderegg, G., Rao, L., Puigdomnech, I., Tochiyama, O., +# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O., # (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of # Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with # Selected Organic Ligands. NEA OECD. Elsevier. # -# Gamsjger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. +# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. # (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of # Nickel. NEA OECD, Elsevier # -# Olin, A., Nolng, B., Osadchii, E.G., hman, L.O. and Rosn, E. +# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E. # (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of # Selenium. NEA OECD, Elsevier # @@ -95,46 +95,46 @@ # interaction coefficients of metal ion complexes. Annali di Chimica, # 80, 255-263). # -# Bruno, J., Duro, L., Cera, E., Griv, M., El Aamrani, F., Rovira, +# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira, # M. (2001) Revision of the ThermoChimie Thermodynamic Database for # radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp. # -# Duro, L., Griv, M., Cera, E., And Bruno, J. (2002) Revision of the +# Duro, L., Grivé, M., Cera, E., And Bruno, J. (2002) Revision of the # thermodynamic database for radioelements. Version B. Final report. # ANDRA report C.RP.0ENQ.02-001. 352 pp. # -# Duro, L., Cera, E., Griv, M., Domnech, C., Gaona, X. and Bruno, +# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno, # J. (2006) Development of the ThermoChimie thermodynamic database. # Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp. # # Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie: -# Slection de constantes thermodynamiques pour les lments +# Sélection de constantes thermodynamiques pour les éléments # majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014 # -# Cols, E., Montoya, V., Gaona, X., Domnech, C., Griv, M. and +# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and # Duro, L. (2007) Development of ThermoChimie data base. Version 6. # up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp. # -# Gaona X., Montoya V., Cols E., Griv M., Duro L.. (2008) Review of +# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of # the complexation of tetravalent actinides by ISA and gluconate # under alkaline to hyperalkaline conditions. Journal of Contaminant -# Hydrology 102 (2008) 217227. +# Hydrology 102 (2008) 217-227. # -# Montoya, V., Tamayo, A, Gaona, X, Griv, M and Duro, L. (2008) +# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008) # Update of the ThermoChimie database. Reporting of new data # selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report # vs.01. # -# Duro L, Griv M., Gaona X., Tamayo A (2009). Review and assessment +# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment # of enthalpy data: procedures for data estimation and final data # selection for solid compounds. December 2009. Project ANDRA- TDB6- # Task2. v01. Amphos 21 internal report. # -# Griv M., Riba O., Montoya V. and Duro L. (2009) Update of the +# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the # ThermoChimie database: Reporting of new data selection 2009. # November 2009 Project ANDRA-TDB6-Task1. # -# Griv M., Riba O., Montoya V. and Duro L. (2010) Update of the +# Grivé M., Riba O., Montoya V. and Duro L. (2010) Update of the # ThermoChimie database: Reporting of new data selection 2010. # June 2010 # @@ -2171,7 +2171,7 @@ SOLUTION_SPECIES +1.000Ca+2 +1.000F- = CaF+ - log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h 17.238 kJ/mol # # Enthalpy of formation: -861.112 kJ/mol @@ -2519,7 +2519,7 @@ SOLUTION_SPECIES +1.000Mg+2 +1.000F- = MgF+ - log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h 13.389 kJ/mol # # Enthalpy of formation: -788.961 kJ/mol @@ -2597,7 +2597,7 @@ SOLUTION_SPECIES +1.000Pb+2 +2.000I- = PbI2 - log_k 3.15 #82HG + log_k 3.15 #82HÖG delta_h 7.106 kJ/mol # # Enthalpy of formation: -105.534 kJ/mol @@ -3210,7 +3210,7 @@ SOLUTION_SPECIES +1.000Fe+3 -1.000H+ +1.000H2(PO4)- = Fe(HPO4)+ - log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -4663,7 +4663,7 @@ SOLUTION_SPECIES +1.000Na+ +1.000F- = NaF - log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h -12.552 kJ/mol # # Enthalpy of formation: -588.242 kJ/mol @@ -5150,7 +5150,7 @@ SOLUTION_SPECIES +1.000Cd+2 +1.000NO3- = Cd(NO3)+ - log_k 0.46 #74FED/ROB in 82HG + log_k 0.46 #74FED/ROB in 82HÖG delta_h -21.757 kJ/mol #74NAU/RYZ in 91BAL/NOR # Enthalpy of formation: -304.527 kJ/mol @@ -5516,7 +5516,7 @@ SOLUTION_SPECIES +1.000Pb+2 +1.000Br- = PbBr+ - log_k 1.7 #82HG + log_k 1.7 #82HÖG delta_h 4.228 kJ/mol # # Enthalpy of formation: -116.262 kJ/mol @@ -5570,7 +5570,7 @@ SOLUTION_SPECIES +1.000Pb+2 +2.000Br- = PbBr2 - log_k 1.9 #82HG + log_k 1.9 #82HÖG delta_h 10.991 kJ/mol # # Enthalpy of formation: -230.909 kJ/mol @@ -5612,25 +5612,25 @@ SOLUTION_SPECIES +1.000Pb+2 +3.000Br- = PbBr3- - log_k 2.9 #82HG + log_k 2.9 #82HÖG delta_h 10.653 kJ/mol # # Enthalpy of formation: -352.657 kJ/mol +1.000Pb+2 +1.000I- = PbI+ - log_k 1.98 #82HG + log_k 1.98 #82HÖG delta_h 3.874 kJ/mol # # Enthalpy of formation: -51.986 kJ/mol +1.000Pb+2 +3.000I- = PbI3- - log_k 3.81 #82HG + log_k 3.81 #82HÖG delta_h 3.163 kJ/mol # # Enthalpy of formation: -166.257 kJ/mol +1.000Pb+2 +4.000I- = PbI4-2 - log_k 3.75 #82HG + log_k 3.75 #82HÖG delta_h -15.561 kJ/mol # # Enthalpy of formation: -241.761 kJ/mol @@ -5750,13 +5750,13 @@ SOLUTION_SPECIES +1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- - log_k 9.23 #74BEL/MAR in 82HG - delta_h -58.994 kJ/mol #74BEL/MAR in 82HG + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 kJ/mol #74BEL/MAR in 82HÖG # Enthalpy of formation: -601.724 kJ/mol +1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 - log_k 13.64 #72POU/RIG in 82HG + log_k 13.64 #72POU/RIG in 82HÖG delta_h -94.45 kJ/mol # # Enthalpy of formation: -1285.7 kJ/mol 82WAG/EVA @@ -8468,13 +8468,13 @@ SOLUTION_SPECIES +1.000Am+3 +1.000Cl- = AmCl+2 - log_k 0.24 #97KN/FAN + log_k 0.24 #97KÖN/FAN delta_h 25.106 kJ/mol # # Enthalpy of formation: -758.674 kJ/mol +1.000Am+3 +2.000Cl- = AmCl2+ - log_k -0.74 #97KN/FAN + log_k -0.74 #97KÖN/FAN delta_h 40.568 kJ/mol # # Enthalpy of formation: -910.292 kJ/mol @@ -11118,7 +11118,7 @@ Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O Ag3(PO4)(s) Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- - log_k 2.01 #03BT in 76SMI/MAR + log_k 2.01 #03BÖT in 76SMI/MAR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -12000,7 +12000,7 @@ AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O Ferrosilite FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k 32.71 #95TRO: CEA, N.T.SESD n 95/49, L. TROTIGNON avril 1996; Critique et slection de donnes thermodynamiques en vue de modliser les quilibres minral - solution, rapport annuel 1995 + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/SIT/ThermoSIT.dat b/SIT/ThermoSIT.dat index b16b3043..64464a1b 100644 --- a/SIT/ThermoSIT.dat +++ b/SIT/ThermoSIT.dat @@ -33,7 +33,7 @@ # Wanner, H. (2001) Chemical Thermodynamics 4. Chemical # thermodynamics of neptunium and plutonium. NEA OECD, Elsevier; # -# Guillaumont, R., Fanghnel, J., Neck, V., Fuger, J., Palmer, D.A., +# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A., # Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on # the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, # Americium and Technetium. NEA OECD, Elsevier; @@ -43,16 +43,16 @@ # Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland # Elsevier Science Publishers B.V., Amsterdam, Netherlands; # -# Hummel, W., Anderegg, G., Rao, L., Puigdomnech, I., Tochiyama, O., +# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O., # (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of # Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with # Selected Organic Ligands. NEA OECD. Elsevier. # -# Gamsjger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. +# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. # (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of # Nickel. NEA OECD, Elsevier # -# Olin, A., Nolng, B., Osadchii, E.G., hman, L.O. and Rosn, E. +# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E. # (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of # Selenium. NEA OECD, Elsevier # @@ -88,7 +88,7 @@ # interaction coefficients of metal ion complexes. Annali di Chimica, # 80, 255-263). # -# Bruno, J., Duro, L., Cera, E., Griv, M., El Aamrani, F., Rovira, +# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira, # M. (2001) Revision of the ThermoChimie Thermodynamic Database for # radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp. # @@ -96,40 +96,40 @@ # thermodynamic database for radioelements. Version B. Final report. # ANDRA report C.RP.0ENQ.02-001. 352 pp. # -# Duro, L., Cera, E., Griv, M., Domnech, C., Gaona, X. and Bruno, +# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno, # J. (2006) Development of the ThermoChimie thermodynamic database. # Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp. # -# Cols, E., Montoya, V., Gaona, X., Domnech, C., Griv, M. and +# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and # Duro, L. (2007) Development of ThermoChimie data base. Version 6. # up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp. # -# Montoya, V., Tamayo, A, Gaona, X, Griv, M and Duro, L. (2008) +# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008) # Update of the ThermoChimie database. Reporting of new data # selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report # vs.01. # -# Gaona X., Tamayo A., Griv M., Duro L. Review and assessment of +# Gaona X., Tamayo A., Grivé M., Duro L. Review and assessment of # enthalpy data: procedures for data estimation and final data # selection for aqueous species. June 2008. Project ANDRA-TDB6- # Task2. # -# Duro L, Griv M., Gaona X., Tamayo A (2009). Review and assessment +# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment # of enthalpy data: procedures for data estimation and final data # selection for solid compounds. December 2009. Project ANDRA- TDB6- # Task2. v01. Amphos 21 internal report. # -# Griv M., Riba O., Montoya V. and Duro L. (2009) Update of the +# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the # ThermoChimie database: Reporting of new data selection 2009. # November 2009 Project ANDRA-TDB6-Task1. # -# Gaona X., Montoya V., Cols E., Griv M., Duro L.. (2008) Review of +# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of # the complexation of tetravalent actinides by ISA and gluconate # under alkaline to hyperalkaline conditions. Journal of Contaminant -# Hydrology 102 (2008) 217227. +# Hydrology 102 (2008) 217-227. # # Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie: -# Slection de constantes thermodynamiques pour les lments +# Sélection de constantes thermodynamiques pour les éléments # majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014 # # This version has to be periodically up-dated and tested. Kindly @@ -1931,7 +1931,7 @@ SOLUTION_SPECIES +1.000Ca+2 +1.000F- = CaF+ - log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h 17.238 kJ/mol # # Enthalpy of formation: -861.112 kJ/mol @@ -2291,7 +2291,7 @@ SOLUTION_SPECIES +1.000Mg+2 +1.000F- = MgF+ - log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h 13.389 kJ/mol # # Enthalpy of formation: -788.961 kJ/mol @@ -2369,7 +2369,7 @@ SOLUTION_SPECIES +1.000Pb+2 +2.000I- = PbI2 - log_k 3.15 #82HG + log_k 3.15 #82HÖG delta_h 7.106 kJ/mol # # Enthalpy of formation: -105.534 kJ/mol @@ -2993,7 +2993,7 @@ SOLUTION_SPECIES +1.000Fe+3 -1.000H+ +1.000H2(PO4)- = Fe(HPO4)+ - log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -3305,7 +3305,7 @@ SOLUTION_SPECIES +1.000Th+4 -6.000H+ +1.000H2(PO4)- +4.000H2O = Th(OH)4PO4-3 - log_k -34.45 #94ST + log_k -34.45 #94ÖST #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -4481,7 +4481,7 @@ SOLUTION_SPECIES +1.000Na+ +1.000F- = NaF - log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h -12.552 kJ/mol # # Enthalpy of formation: -588.242 kJ/mol @@ -4973,7 +4973,7 @@ SOLUTION_SPECIES +1.000Cd+2 +1.000NO3- = Cd(NO3)+ - log_k 0.46 #74FED/ROB in 82HG + log_k 0.46 #74FED/ROB in 82HÖG delta_h -21.757 kJ/mol #74NAU/RYZ in 91BAL/NOR # Enthalpy of formation: -304.527 kJ/mol @@ -5339,7 +5339,7 @@ SOLUTION_SPECIES +1.000Pb+2 +1.000Br- = PbBr+ - log_k 1.7 #82HG + log_k 1.7 #82HÖG delta_h 4.228 kJ/mol # # Enthalpy of formation: -116.262 kJ/mol @@ -5393,7 +5393,7 @@ SOLUTION_SPECIES +1.000Pb+2 +2.000Br- = PbBr2 - log_k 1.9 #82HG + log_k 1.9 #82HÖG delta_h 10.991 kJ/mol # # Enthalpy of formation: -230.909 kJ/mol @@ -5435,25 +5435,25 @@ SOLUTION_SPECIES +1.000Pb+2 +3.000Br- = PbBr3- - log_k 2.9 #82HG + log_k 2.9 #82HÖG delta_h 10.653 kJ/mol # # Enthalpy of formation: -352.657 kJ/mol +1.000Pb+2 +1.000I- = PbI+ - log_k 1.98 #82HG + log_k 1.98 #82HÖG delta_h 3.874 kJ/mol # # Enthalpy of formation: -51.986 kJ/mol +1.000Pb+2 +3.000I- = PbI3- - log_k 3.81 #82HG + log_k 3.81 #82HÖG delta_h 3.163 kJ/mol # # Enthalpy of formation: -166.257 kJ/mol +1.000Pb+2 +4.000I- = PbI4-2 - log_k 3.75 #82HG + log_k 3.75 #82HÖG delta_h -15.561 kJ/mol # # Enthalpy of formation: -241.761 kJ/mol @@ -5573,13 +5573,13 @@ SOLUTION_SPECIES +1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- - log_k 9.23 #74BEL/MAR in 82HG - delta_h -58.994 kJ/mol #74BEL/MAR in 82HG + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 kJ/mol #74BEL/MAR in 82HÖG # Enthalpy of formation: -601.724 kJ/mol +1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 - log_k 13.64 #72POU/RIG in 82HG + log_k 13.64 #72POU/RIG in 82HÖG delta_h -94.45 kJ/mol # # Enthalpy of formation: -1285.7 kJ/mol 82WAG/EVA @@ -8291,13 +8291,13 @@ SOLUTION_SPECIES +1.000Am+3 +1.000Cl- = AmCl+2 - log_k 0.24 #97KN/FAN + log_k 0.24 #97KÖN/FAN delta_h 25.106 kJ/mol # # Enthalpy of formation: -758.674 kJ/mol +1.000Am+3 +2.000Cl- = AmCl2+ - log_k -0.74 #97KN/FAN + log_k -0.74 #97KÖN/FAN delta_h 40.568 kJ/mol # # Enthalpy of formation: -910.292 kJ/mol @@ -10872,7 +10872,7 @@ Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O Ag3(PO4)(s) Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- - log_k 2.01 #03BT in 76SMI/MAR + log_k 2.01 #03BÖT in 76SMI/MAR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -11747,7 +11747,7 @@ AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O Ferrosilite FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k 32.71 #95TRO: CEA, N.T.SESD n 95/49, L. TROTIGNON avril 1996; Critique et slection de donnes thermodynamiques en vue de modliser les quilibres minral - solution, rapport annuel 1995 + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/core10.dat b/core10.dat index 099a5548..0c77db5f 100644 --- a/core10.dat +++ b/core10.dat @@ -1,6827 +1,6824 @@ -# Marc Neveu - created March 2, 2017. mneveu@asu.edu +# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu +# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) +# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, +# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. + # http://dx.doi.org/10.1016/j.gca.2017.06.023 # -# Downloaded July 18, 2017 from -# https://github.com/MarcNeveu/IcyDwarf/blob/master/IcyDwarf/PHREEQC-3.1.2/core10.dat -# -# Reference: -# Neveu, Marc, Desch, S.J., and Castillo-Rogez, J.C., 2017, Aqueous geochemistry in -# icy world interiors: Equilibrium fluid, rock, and gas compositions, -# and fate of antifreezes and radionuclides, Geochimica et Cosmochimica Acta, -# v. 212, p. 324-371, http://dx.doi.org/10.1016/j.gca.2017.06.023 +# Downloaded April 26, 2018 # # Paraphrase from abstract: -# This database is a compilation and careful validation of a -# comprehensive PHREEQC database, which combines the advantages +# This database is a compilation and careful validation of a +# comprehensive PHREEQC database, which combines the advantages # of the default databases phreeqc.dat (carefully vetted data, molar volumes) # and llnl.dat (large diversity of species), and should be of broad use to # anyone seeking to model aqueous geochemistry at pressures that # differ from 1 bar. # -# Extrapolation algorithms: -# 64cri/cob: ? (12 aq species, all also with supcrt92) -# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) -# Constant H approx = Constant enthalpy approximation (76 solids) -# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) -# Marion+12 (NH4Cl, NH4HCO3) -# supcrt92 = SUPCRT92 (329 aq, solids, gases) -# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) -# -# References: -# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) -# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) -# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) -# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) -# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) -# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) -# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) -# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) -# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) -# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) -# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) -# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) -# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) -# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) -# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) -# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) -# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) -# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) -# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) -# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) -# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) -# N17: Neveu, Desch, Castillo-Rogez (2017), submitted to GCA. ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) -# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) -# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) -# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) -# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) -# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) -# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) -# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) -# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) -# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) -# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) -# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) -# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) -# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) -# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) -# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) -# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) -# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) -# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) -# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) -# WebMineral: http://www.webmineral.com (38 solid molar volumes) -# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) -# -# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) -# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) -# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) -# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) -# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite) -# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) -# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) -# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) -# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime) -# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite) -# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite) -# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) -# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) -# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) -# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) -# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) -# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) -# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) -# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) -# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) -# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) -# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) -# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) -# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) -# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) -# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) -# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) - -# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used. - -# Example entry block: - -# Formation reaction from basis species -# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation -# log_k # at 25C, 1 bar, used if no -delta_H or -analytic -# -delta_H # molar enthalpy of reaction, used if no -analytic -# # deltafH # molar enthalpy of formation from reference compounds -# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 -# # Range Tmin-Tmax # of validity of -analytic -# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations -# # Extrapol # extrapolation algorithm -# # Ref # references - -LLNL_AQUEOUS_MODEL_PARAMETERS --temperatures - 0.01 25 60 100 - 150 200 250 300 -#debye huckel a (adh) --dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 -#debye huckel b (bdh) --dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 --bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0 -#cco2 (coefficients for the Drummond (1981) polynomial) --co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 - -SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw - -Al Al+3 0 Al 26.9815 -Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.811 -B(3) B(OH)3 0 B -36.44179 -C(-4) CH4 0 CH4 -33.31051 -C(-3) C2H6 0 C2H6 -30.54674 -C(-2) C2H4 0 C2H4 -28.08539 -C HCO3- 1 HCO3 12.011 -C(+2) CO 0 C -23.87691 -C(+4) HCO3- 1 HCO3 -22.05727 -Ca Ca+2 0 Ca 40.078 -Cl Cl- 0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -17.43358 -Cl(1) ClO- 0 Cl -16.11094 -Cl(3) ClO2- 0 Cl -14.87484 -Cl(5) ClO3- 0 Cl -13.71476 -Cl(7) ClO4- 0 Cl -Co Co+2 0 Co 58.9332 -Co(+2) Co+2 0 Co -Co(+3) Co+3 0 Co -Cr CrO4-2 0 CrO4-2 51.9961 -Cr(+2) Cr+2 0 Cr -Cr(+3) Cr+3 0 Cr -Cr(+6) CrO4-2 0 Cr -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+1 0 Cu -Cu(+2) Cu+2 0 Cu -E e- 0 0 0 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu -Eu(+3) Eu+3 0 Eu -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Gd Gd+3 0 Gd 157.25 -Gd(+3) Gd+3 0 Gd -H H+ -1 H 1.0079 -H(0) H2 0 H -H(+1) H+ -1 0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NH3 1 N 14.0067 -N(-3) NH3 1 N -N(0) N2 0 N -N(+3) NO2- 0 N -N(+5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Ni Ni+2 0 Ni 58.69 -O H2O 0 O 15.994 -O(-2) H2O 0 0 -O(0) O2 0 O -P HPO4-2 2 P 30.9738 -P(5) HPO4-2 2 P -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -S(+2) S2O3-2 0 S -S(+3) S2O4-2 0 S -S(+4) SO3-2 0 S -S(+5) S2O5-2 0 S -S(+6) SO4-2 0 SO4 -S(+7) S2O8-2 0 S -S(+8) HSO5- 0 S -Sc Sc+3 0 Sc 44.9559 -Si SiO2 0 SiO2 28.0855 -Sm Sm+3 0 Sm 150.36 -Sm(+2) Sm+2 0 Sm -Sm(+3) Sm+3 0 Sm -Th Th+4 0 Th 232.0381 -Ti Ti(OH)4 0 Ti 47.88 -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U -U(+4) U+4 0 U -U(+5) UO2+ 0 U -U(+6) UO2+2 0 U -Zn Zn+2 0 Zn 65.39 - -SOLUTION_SPECIES - -#------------------ -# 31 basis species -#------------------ - -Al+3 = Al+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -128.681 kcal/mol - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 - -B(OH)3 = B(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -256.82 kcal/mol - -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 - -Ca+2 = Ca+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -129.8 kcal/mol - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 - -Cl- = Cl- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -39.933 kcal/mol - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 - -Co+2 = Co+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -13.9 kcal/mol - -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 - -CrO4-2 = CrO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -210.6 kcal/mol - -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 - -Cu+2 = Cu+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH 15.7 kcal/mol - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 - -e- = e- - -Eu+3 = Eu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -144.7 kcal/mol - -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 - -Fe+2 = Fe+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -22.05 kcal/mol - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 - -Gd+3 = Gd+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -164.2 kcal/mol - -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 - -H+ = H+ - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -0 kJ/mol - -HCO3- = HCO3- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -164.898 kcal/mol - -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 - -HPO4-2 = HPO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -308.815 kcal/mol - -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 - -K+ = K+ - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -60.27 kcal/mol - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 - -Li+ = Li+ - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -66.552 kcal/mol - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 - -Mg+2 = Mg+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -111.367 kcal/mol - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 - -Mn+2 = Mn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -52.724 kcal/mol - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 - -MoO4-2 = MoO4-2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -238.5 kcal/mol - -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 - -NH3 = NH3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -19.44 kcal/mol - -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 - -Na+ = Na+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -57.433 kcal/mol - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 - -Ni+2 = Ni+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -12.9 kcal/mol - -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 - -H2O = H2O - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -68.317 kcal/mol - -SO4-2 = SO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -217.4 kcal/mol - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 - -Sc+3 = Sc+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -146.8 kcal/mol - -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 - -SiO2 = SiO2 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -209.775 kcal/mol - -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 - -Sm+3 = Sm+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -165.2 kcal/mol - -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 - -Th+4 = Th+4 - -llnl_gamma 11 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -183.8 kcal/mol - -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 - -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3 - log_k 0 -# deltafH -0 kcal/mol - -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 - -UO2+2 = UO2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -1019 kJ/mol - -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 - -Zn+2 = Zn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -36.66 kcal/mol - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 - -#------------------- -# 40 Redox couples -#------------------- - -2H2O = O2 + 4H+ + 4e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol -# deltafH -2.9 kcal/mol - -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 -# Range 0-350 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 -# Extrapol supcrt92 -# Ref SHS89 - -SO4-2 + H+ = HS- + 2 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol -# deltafH -3.85 kcal/mol - -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 -# Range 0-350 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 -# Extrapol supcrt92 -# Ref SH88 - -.5 O2 + 2 HS- = S2-2 + H2O - -llnl_gamma 4.0 - log_k 33.2673 -# deltafH -0 kcal/mol - -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 - -mass_balance S(-2)2 -# Range 0-350 - -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 -# Extrapol supcrt92 -# Ref SH88 - -2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 -# deltafH -0 kcal/mol - -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 -# Range 0-350 - -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 -# Extrapol supcrt92 -# Ref SH88 - -H+ + HCO3- + H2O = CH4 + 2 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol -# deltafH -21.01 kcal/mol - -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 -# Range 0-350 - -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 -# Extrapol supcrt92 -# Ref SH90 - -2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 - -llnl_gamma 3.0 - log_k -228.6072 -# deltafH -0 kcal/mol - #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 - -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 -# Range 0-350 - -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 -# Extrapol supcrt92 -# Ref SH90 - -2 H+ + 2 HCO3- = C2H4 + 3 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol -# deltafH 24.65 kcal/mol - #analytic -0.30329e2 0.71187e-1 -0.73140e5 - -analytic 6e-2 3.60e-2 -7.17e4 -# Range 0-350 - -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 -# Extrapol supcrt92 -# Ref SH90 - -HCO3- + H+ = CO + H2O + 0.5 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol -# deltafH -28.91 kcal/mol - -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 -# Range 0-350 - -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 -# Extrapol supcrt92 -# Ref SM93 - -Cl- + 0.5 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol -# deltafH -25.6 kcal/mol - -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 -# Range 0-350 - -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -O2 + Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol -# deltafH -15.9 kcal/mol - -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 -# Range 0-350 - -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -1.5 O2 + Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol -# deltafH -24.85 kcal/mol - -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 -# Range 0-350 - -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 -# Extrapol supcrt92 -# Ref SH88 - -2 O2 + Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol -# deltafH -30.91 kcal/mol - -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 -# Range 0-350 - -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol -# deltafH 22 kcal/mol - -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 -# Range 0-350 - -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol -# deltafH -34.3 kcal/mol - -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 -# Range 0-350 - -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C - -5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 - -llnl_gamma 9.0 - log_k 8.3842 - -delta_H -81.0336 kJ/mol -# deltafH -57 kcal/mol - -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 -# Range 0-350 - -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C - -Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol -# deltafH 17.132 kcal/mol - -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 -# Range 0-350 - -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol -# deltafH -126.1 kcal/mol - -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 -# Range 0-350 - -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O - -llnl_gamma 9.0 - log_k 8.4899 - -delta_H -97.209 kJ/mol -# deltafH -11.85 kcal/mol - -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 -# Range 0-350 - -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H2O = H2 + 0.5 O2 - -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol -# deltafH -1 kcal/mol - -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 -# Range 0-350 - -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 -# Extrapol supcrt92 -# Ref SHS89 - -SO4-2 + H+ + 0.5 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol -# deltafH -185.38 kcal/mol - -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 -# Range 0-350 - -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol -# deltafH -34.895 kcal/mol - -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 -# Range 0-350 - -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76mac match - -2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol -# deltafH -156 kcal/mol - -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 -# Range 0-350 - -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 NH3 + 1.5 O2 = N2 + 3 H2O - -llnl_gamma 3.0 - log_k 116.4609 - -delta_H -687.08 kJ/mol -# deltafH -2.495 kcal/mol - -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 -# Range 0-350 - -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 -# Extrapol supcrt92 -# Ref SHS89 - -1.5 O2 + NH3 = NO2- + H+ + H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol -# deltafH -25 kcal/mol - -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 -# Range 0-350 - -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 -# Extrapol supcrt92 -# Ref SH88 - -2 O2 + NH3 = NO3- + H+ + H2O - -llnl_gamma 3.0 - log_k 62.1001 - -delta_H -387.045 kJ/mol -# deltafH -49.429 kcal/mol - -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 -# Range 0-350 - -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 -# Extrapol supcrt92 -# Ref SH88 - -2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O - -llnl_gamma 5.0 - log_k -25.2076 -# deltafH -0 kcal/mol - -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 -# Range 0-350 - -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 -# Extrapol supcrt92 -# Ref SSW+97 - -2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O - -llnl_gamma 4.0 - log_k 41.8289 -# deltafH -0 kcal/mol - -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 -# Range 0-350 - -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 -# Extrapol supcrt92 -# Ref SSW+97 - -2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O - -llnl_gamma 4.0 - log_k 70.7489 -# deltafH -0 kcal/mol - -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 -# Range 0-350 - -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 -# Extrapol supcrt92 -# Ref SH88 - -O2 + H+ + 3 HS- = S3-2 + 2 H2O - -llnl_gamma 4.0 - log_k 79.3915 -# deltafH -0 kcal/mol - -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 - -mass_balance S(-2)3 -# Range 0-350 - -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 -# Extrapol supcrt92 -# Ref SH88 - -3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O - -llnl_gamma 4.0 - log_k -6.2316 -# deltafH -0 kcal/mol - -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 -# Range 0-350 - -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 -# Extrapol supcrt92 -# Ref SSW+97 - -1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O - -llnl_gamma 4.0 - log_k 125.2958 -# deltafH -0 kcal/mol - -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 - -mass_balance S(-2)4 -# Range 0-350 - -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 -# Extrapol supcrt92 -# Ref SH88 - -4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O - -llnl_gamma 4.0 - log_k -38.3859 -# deltafH -0 kcal/mol - -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 -# Range 0-350 - -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 -# Extrapol supcrt92 -# Ref SSW+97 - -2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O - -llnl_gamma 4.0 - log_k 170.9802 -# deltafH -0 kcal/mol - -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 - -mass_balance S(-2)5 -# Range 0-350 - -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 -# Extrapol supcrt92 -# Ref SH88 - -5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O - -llnl_gamma 4.0 - log_k -99.4206 -# deltafH -0 kcal/mol - -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 -# Range 0-350 - -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 -# Extrapol supcrt92 -# Ref SSW+97 - -H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O - -llnl_gamma 3.5 - log_k 3.0070 -# deltafH -0 kcal/mol - -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 -# Range 0-350 - -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -SO4-2 = SO3-2 + 0.5 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol -# deltafH -151.9 kcal/mol - -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 -# Range 0-350 - -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol -# deltafH -120.5 kcal/mol - -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 -# Range 0-350 - -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol -# deltafH -489.1 kJ/mol - -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 -# Range 0-350 - -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol -# deltafH -591.2 kJ/mol - -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 -# Range 0-350 - -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol -# deltafH -1025.13 kJ/mol - -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 -# Range 0-350 - -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -#--------------------------- -# 156 other aqueous species -#--------------------------- - -2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol -# deltafH -372.08 kcal/mol - -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 -# Range 0-350 - -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 -# Extrapol supcrt92 -# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C - -2 H2O + Al+3 = AlO2- + 4 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol -# deltafH -222.079 kcal/mol - -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 -# Range 0-350 - -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -H2O + Al+3 = AlOH+2 + H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol -# deltafH -185.096 kcal/mol - -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 -# Range 0-350 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -B(OH)3 = BO2- + H+ + H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol -# deltafH -184.6 kcal/mol - -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 -# Range 0-350 - -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 -# Extrapol supcrt92 -# Ref SH88 - -HCO3- + H+ = CO2 + H2O - -CO2_llnl_gamma - log_k 6.3447 - -delta_H -9.7027 kJ/mol -# deltafH -98.9 kcal/mol - -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 -# Range 0-350 - -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 -# Extrapol supcrt92 -# Ref SSW01, SHS89 - -HCO3- = CO3-2 + H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol -# deltafH -161.385 kcal/mol - -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 -# Range 0-350 - -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 -# Extrapol supcrt92 -# Ref SH88 - -NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 - -llnl_gamma 3.0 - log_k -56.0505 - -delta_H 344.151 kJ/mol -# deltafH 36 kcal/mol - -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 -# Range 0-350 - -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -HCO3- + H+ = HCOOH + 0.5 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -39.0524 - -analytic -16.6 0.041 -10000 0 0 -1.205e-5 -# Range 0-350 - -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 -# Extrapol supcrt92 -# Ref Sho95 - -HCOOH = HCOO- + H+ - -llnl_gamma 3.5 # EQ3/6 data0.sup - log_k -3.752994 - -analytic -6.456 0.01694 0 0 0 -2.71e-5 -# Range 0-350 - -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 -# Extrapol supcrt92 -# Ref Sho95 - -2 HCO3- + 2 H+ = CH3COOH + 2 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -141.99219 - -analytic -6.037 0.0104 -42362 0 0 3.604e-5 -# Range 0-350 - -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 -# Extrapol supcrt92 -# Ref Sho95 - -CH3COOH = CH3COO- + H+ - -llnl_gamma 4.5 - log_k -4.7572 -# deltafH -0 kcal/mol - -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 -# Range 0-350 - -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 -# Extrapol supcrt92 -# Ref Sho95 - -2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k 6.631821 - -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 -# Range 0-350 - -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 -# Extrapol supcrt92 -# Ref SM93 - -3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 - -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat - log_k -363.088 - -analytic -8.04e2 1.877 0 0 0 -1.33e-3 -# Range 0-350 - -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 -# Extrapol supcrt92 -# Ref SH90 - -H+ + HCO3- + H2O = CH3OH + 1.5 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -117.9046 - -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 -# Range 0-350 - -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 -# Extrapol supcrt92 -# Ref SH90 - -H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -224.1415 - -analytic -423.8 0.989 -10003 0 0 -6.93e-4 -# Range 0-350 - -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 -# Extrapol supcrt92 -# Ref SH90 - -HCO3- + H+ = CH2O + O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -86.57248 - -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 -# Range 0-350 - -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 -# Extrapol supcrt92 -# Ref SS93 - -2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol -# deltafH -362.65 kcal/mol - -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 -# Range 0-350 - -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Ca+2 + CH3COOH = CaCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol -# deltafH -245.62 kcal/mol - -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 -# Range 0-350 - -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Ca+2 = CaCO3 + H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol -# deltafH -287.39 kcal/mol - -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 -# Range 0-350 - -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Cl- + Ca+2 = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol -# deltafH -169.25 kcal/mol - -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 -# Range 0-350 - -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 -# Extrapol supcrt92 -# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C - -2 Cl- + Ca+2 = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol -# deltafH -211.06 kcal/mol - -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 -# Range 0-350 - -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + Ca+2 = CaSO4 - -llnl_gamma 3.0 - log_k 2.1111 - -delta_H 5.4392 kJ/mol -# deltafH -345.9 kcal/mol - -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 -# Range 0-350 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol -# deltafH -251.46 kcal/mol - -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 -# Range 0-350 - -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol -# deltafH -373.73 kcal/mol - -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 -# Range 0-350 - -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 -# Extrapol supcrt92 -# Ref SK93 - -Co+2 + CH3COOH = CoCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol -# deltafH -132.08 kcal/mol - -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 -# Range 0-350 - -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 -# Extrapol supcrt92 -# Ref SK93 - -Co+2 + Cl- = CoCl+ - -llnl_gamma 4.0 - log_k 0.1547 - -delta_H 1.71962 kJ/mol -# deltafH -53.422 kcal/mol - -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 -# Range 0-350 - -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 74nau/ryz match - -2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O - -llnl_gamma 4.0 - log_k 14.5192 - -delta_H -13.8783 kJ/mol -# deltafH -356.2 kcal/mol - -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 -# Range 0-350 - -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol -# deltafH -222.69 kcal/mol - -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 -# Range 0-350 - -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol -# deltafH -219.74 kcal/mol - -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 -# Range 0-350 - -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol -# deltafH -345.32 kcal/mol - -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 -# Range 0-350 - -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 -# Extrapol supcrt92 -# Ref SK93 - -Cu+ + CH3COOH = CuCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol -# deltafH -99.97 kcal/mol - -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 -# Range 0-350 - -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Cu+2 + CH3COOH = CuCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol -# deltafH -103.12 kcal/mol - -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 -# Range 0-350 - -Vm 4.9722 4.362 4.029 -2.9592 0.56810 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol -# deltafH -383.67 kcal/mol - -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 -# Range 0-350 - -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol -# deltafH -504.32 kcal/mol - -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 -# Range 0-350 - -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Eu+3 + CH3COOH = EuCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol -# deltafH -264.28 kcal/mol - -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 -# Range 0-350 - -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Eu+3 = EuCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol -# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 - -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 -# Range 0-350 - -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 -# Extrapol supcrt92 -# Ref HSS95 - -Eu+2 + Cl- = EuCl+ - -llnl_gamma 4.0 - log_k 0.3819 - -delta_H 8.50607 kJ/mol -# deltafH -164 kcal/mol - -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 -# Range 0-350 - -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 -# Extrapol supcrt92 -# Ref HSS95 - -Eu+3 + Cl- = EuCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 13.9453 kJ/mol -# deltafH -181.3 kcal/mol - -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 -# Range 0-350 - -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Eu+3 = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol -# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 - -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 -# Range 0-350 - -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Eu+3 = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol -# deltafH -261.8 kcal/mol - -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 -# Range 0-350 - -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Eu+2 = EuCl3- - -llnl_gamma 4.0 - log_k 2.0253 - -delta_H -3.76978 kJ/mol -# deltafH -246.8 kcal/mol - -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 -# Range 0-350 - -Vm 13.946 26.2721 -4.579 -3.865 0.9527 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Eu+3 = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol -# deltafH -306.8 kcal/mol - -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 -# Range 0-350 - -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Eu+2 = EuCl4-2 - -llnl_gamma 4.0 - log_k 2.8470 - -delta_H -19.9493 kJ/mol -# deltafH -290.6 kcal/mol - -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 -# Range 0-350 - -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 -# Extrapol supcrt92 -# Ref HSS95 - -HPO4-2 + H+ + Eu+3 = EuH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -17.0916 kJ/mol -# deltafH -457.6 kcal/mol - -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 -# Range 0-350 - -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 -# Extrapol supcrt92 -# Ref HSS95 - -HCO3- + Eu+3 = EuHCO3+2 - -llnl_gamma 4.5 - log_k 1.6258 - -delta_H 8.77803 kJ/mol -# deltafH -307.5 kcal/mol - -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 -# Range 0-350 - -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 -# Extrapol supcrt92 -# Ref HSS95 - -NO3- + Eu+3 = EuNO3+2 - -llnl_gamma 4.5 - log_k 0.8745 - -delta_H -32.0955 kJ/mol -# deltafH -201.8 kcal/mol - -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 -# Range 0-350 - -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Eu+3 = EuO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol -# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 - -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 -# Range 0-350 - -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Eu+3 = EuO2- + 4 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol -# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 - -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 -# Range 0-350 - -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Eu+3 = EuO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol -# deltafH -228.2 kcal/mol - -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 -# Range 0-350 - -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Eu+3 = EuOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol -# deltafH -194.373 kcal/mol - -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 -# Range 0-350 - -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 -# Extrapol supcrt92 -# Ref HSS95 - -SO4-2 + Eu+3 = EuSO4+ - -llnl_gamma 4.0 - log_k 3.6430 - -delta_H 62.3416 kJ/mol -# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 - -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 -# Range 0-350 - -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 -# Extrapol supcrt92 -# Ref HSS95 - -2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol -# deltafH -259.1 kcal/mol - -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 -# Range 0-350 - -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Fe+2 + CH3COOH = FeCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol -# deltafH -139.06 kcal/mol - -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 -# Range 0-350 - -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Fe+2 + Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol -# deltafH -61.26 kcal/mol - -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 -# Range 0-350 - -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 -# Extrapol supcrt92 -# Ref SSH97 - -Fe+3 + Cl- = FeCl+2 - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol -# deltafH -180.018 kJ/mol - -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 -# Range 0-350 - -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 -# Extrapol supcrt92, 64cri/cob -# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C - -2 Cl- + Fe+2 = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol -# deltafH -100.37 kcal/mol - -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 -# Range 0-350 - -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 -# Extrapol supcrt92 -# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag - -H2O + Fe+2 = FeOH+ + H+ - -llnl_gamma 4.0 - log_k -9.5 - -analytic 1.706e-1 0 -2.883e3 -# Range 0-350 - -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 -# Extrapol supcrt92 -# Ref SSW+97, Marion+03,08 match - -H2O + Fe+3 = FeOH+2 + H+ - -llnl_gamma 4.5 - log_k -2.19 -# deltafH -0 kcal/mol - -analytic 5.300 0 -2.272e3 -# Range 0-350 - -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 -# Extrapol supcrt92 -# Ref SSW+97, Marion+08 match - -2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol -# deltafH -401.74 kcal/mol - -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 -# Range 0-350 - -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol -# deltafH -521.58 kcal/mol - -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 -# Range 0-350 - -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Gd+3 + CH3COOH = GdCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol -# deltafH -283.1 kcal/mol - -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 -# Range 0-350 - -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Gd+3 = GdCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol -# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 - -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 -# Range 0-350 - -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 -# Extrapol supcrt92 -# Ref HSS95 - -Gd+3 + Cl- = GdCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 14.7821 kJ/mol -# deltafH -200.6 kcal/mol - -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 -# Range 0-350 - -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Gd+3 = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol -# deltafH -239 kcal/mol - -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 -# Range 0-350 - -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Gd+3 = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol -# deltafH -280.2 kcal/mol - -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 -# Range 0-350 - -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Gd+3 = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol -# deltafH -324.3 kcal/mol - -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 -# Range 0-350 - -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 -# Extrapol supcrt92 -# Ref HSS95 - -HPO4-2 + H+ + Gd+3 = GdH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -14.9996 kJ/mol -# deltafH -476.6 kcal/mol - -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 -# Range 0-350 - -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 -# Extrapol supcrt92 -# Ref HSS95 - -HCO3- + Gd+3 = GdHCO3+2 - -llnl_gamma 4.5 - log_k 1.6991 - -delta_H 10.0332 kJ/mol -# deltafH -326.7 kcal/mol - -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 -# Range 0-350 - -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 -# Extrapol supcrt92 -# Ref HSS95 - -NO3- + Gd+3 = GdNO3+2 - -llnl_gamma 4.5 - log_k 0.4347 - -delta_H -25.8195 kJ/mol -# deltafH -219.8 kcal/mol - -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 -# Range 0-350 - -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Gd+3 = GdO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol -# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 - -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 -# Range 0-350 - -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Gd+3 = GdO2- + 4 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol -# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 - -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 -# Range 0-350 - -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Gd+3 = GdO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol -# deltafH -247.2 kcal/mol - -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 -# Range 0-350 - -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Gd+3 = GdOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol -# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 - -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 -# Range 0-350 - -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 -# Extrapol supcrt92 -# Ref HSS95 - -SO4-2 + Gd+3 = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol -# deltafH -376.8 kcal/mol - -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 - #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 -# Range 0-350 - -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 -# Extrapol supcrt92 -# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag - -2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O - -llnl_gamma 4.0 - log_k 12.0709 - -delta_H 19.7192 kJ/mol -# deltafH -544.6 kcal/mol - -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 -# Range 0-350 - -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -HPO4-2 + H+ = H2PO4- - -llnl_gamma 4.0 - log_k 7.2054 - -delta_H -4.20492 kJ/mol -# deltafH -309.82 kcal/mol - -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 -# Range 0-350 - -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 -# Extrapol supcrt92 -# Ref SH88 - -HS- + H+ = H2S - -llnl_gamma 3.0 - log_k 6.9877 - -delta_H -21.5518 kJ/mol -# deltafH -9.001 kcal/mol - -analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1 -# Range 0-350 - -Vm 7.81 2.96 -0.46 # phreeqc.dat -# Extrapol supcrt92 -# Ref SSW01, SHS89 - -3 H+ + 2 HPO4-2 = H3P2O7- + H2O - -llnl_gamma 4.0 - log_k 14.4165 - -delta_H 21.8112 kJ/mol -# deltafH -544.1 kcal/mol - -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 -# Range 0-350 - -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + HPO4-2 = H3PO4 - -llnl_gamma 3.0 - log_k 9.3751 - -delta_H 3.74468 kJ/mol -# deltafH -307.92 kcal/mol - -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 -# Range 0-350 - -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 -# Extrapol supcrt92 -# Ref SHS89 - -4 H+ + 2 HPO4-2 = H4P2O7 + H2O - -llnl_gamma 3.0 - log_k 15.9263 - -delta_H 29.7226 kJ/mol -# deltafH -2268.6 kJ/mol - -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 -# Range 0-350 - -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 -# Extrapol supcrt92, 69hel -# Ref SSW+97, WEP+82 - -2 H2O + Al+3 = HAlO2 + 3 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol -# deltafH -230.73 kcal/mol - -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 -# Range 0-350 - -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel - -H+ + CN- = HCN - -llnl_gamma 3.0 - log_k 9.2359 - -delta_H -43.5136 kJ/mol -# deltafH 25.6 kcal/mol - -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 -# Range 0-350 - -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 -# Extrapol supcrt92 -# Ref SM93 - -H+ + Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 -# deltafH -0 kcal/mol - -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 -# Range 0-350 - -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 -# Extrapol supcrt92, ? -# Ref MS97, 87rua/sew match - -H+ + CrO4-2 = HCrO4- - -llnl_gamma 4.0 - log_k 6.4944 - -delta_H 2.9288 kJ/mol -# deltafH -209.9 kcal/mol - -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 -# Range 0-350 - -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -NO2- + H+ = HNO2 - -llnl_gamma 3.0 - log_k 3.2206 - -delta_H -14.782 kJ/mol -# deltafH -119.382 kJ/mol - -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 -# Range 0-350 - -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 -# Extrapol supcrt92, 69hel -# Ref SSW+97, WEP+82 match - -NO3- + H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol -# deltafH -45.41 kcal/mol - -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 -# Range 0-350 - -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 -# Extrapol supcrt92 -# Ref SSW+97, SHS89 - -2 HPO4-2 + H+ = HP2O7-3 + H2O - -llnl_gamma 4.0 - log_k 5.4498 - -delta_H 23.3326 kJ/mol -# deltafH -2274.99 kJ/mol - -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 -# Range 0-350 - -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C - -SO3-2 + H+ = HSO3- - -llnl_gamma 4.0 - log_k 7.2054 - -delta_H 9.33032 kJ/mol -# deltafH -149.67 kcal/mol - -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 -# Range 0-350 - -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 -# Extrapol supcrt92 -# Ref SH88 - -SO4-2 + H+ = HSO4- - -llnl_gamma 4.0 - log_k 1.9791 - -delta_H 20.5016 kJ/mol -# deltafH -212.5 kcal/mol - -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 -# Range 0-350 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 -# Extrapol supcrt92 -# Ref SH88 - -SiO2 + H2O = HSiO3- + H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol -# deltafH -271.88 kcal/mol - -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 -# Range 0-350 - -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol -# deltafH -292.9 kcal/mol - -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 -# Range 0-350 - -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 -# Extrapol supcrt92 -# Ref SK93 - -K+ + CH3COOH = KCH3COO + H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol -# deltafH -175.22 kcal/mol - -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 -# Range 0-350 - -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 -# Extrapol supcrt92 -# Ref SK93 - -K+ + Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol -# deltafH -96.81 kcal/mol - -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 -# Range 0-350 - -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + K+ + H+ = KHSO4 - -llnl_gamma 3.0 - log_k 0.8136 - -delta_H 29.8319 kJ/mol -# deltafH -270.54 kcal/mol - -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 -# Range 0-350 - -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + K+ = KSO4- - -llnl_gamma 4.0 - log_k 0.8796 - -delta_H 2.88696 kJ/mol -# deltafH -276.98 kcal/mol - -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 -# Range 0-350 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol -# deltafH -304.67 kcal/mol - -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 -# Range 0-350 - -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 -# Extrapol supcrt92 -# Ref SK93 - -Li+ + CH3COOH = LiCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol -# deltafH -184.24 kcal/mol - -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 -# Range 0-350 - -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Li+ + Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol -# deltafH -105.68 kcal/mol - -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 -# Range 0-350 - -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol -# deltafH -349.26 kcal/mol - -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 -# Range 0-350 - -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Mg+2 + CH3COOH = MgCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol -# deltafH -229.48 kcal/mol - -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 -# Range 0-350 - -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 -# Extrapol supcrt92 -# Ref SK93 - -Mg+2 + HCO3- = MgCO3 + H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol -# deltafH -270.57 kcal/mol - -analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2 -# Range 0-350 - -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Mg+2 + Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol -# deltafH -151.44 kcal/mol - -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 -# Range 0-350 - -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + Mg+2 = MgSO4 - -llnl_gamma 3.0 - log_k 2.4117 - -delta_H 19.6051 kJ/mol -# deltafH -1355.96 kJ/mol - -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 -# Range 0-350 - -Vm 2.4 -0.97 6.1 -2.74 # APP14 -# Extrapol supcrt92, 69hel -# Ref MS97, 82mar/smi match - -2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol -# deltafH -287.67 kcal/mol - -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 -# Range 0-350 - -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol -# deltafH -408.28 kcal/mol - -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 -# Range 0-350 - -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 -# Extrapol supcrt92 -# Ref SK93 - -Mn+2 + CH3COOH = MnCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol -# deltafH -169.56 kcal/mol - -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 -# Range 0-350 - -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 -# Extrapol supcrt92 -# Ref SK93 - -Mn+2 + Cl- = MnCl+ - -llnl_gamma 4.0 - log_k 0.3013 - -delta_H 18.3134 kJ/mol -# deltafH -88.28 kcal/mol - -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 -# Range 0-350 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol -# deltafH -129.4 kcal/mol - -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 -# Range 0-350 - -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -SO4-2 + Mn+2 = MnSO4 - -llnl_gamma 3.0 - log_k 2.3529 - -delta_H 14.1168 kJ/mol -# deltafH -266.75 kcal/mol - -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 -# Range 0-350 - -Vm -1.31 -1.83 62.3 -2.7 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol -# deltafH -265.2 kcal/mol - -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 -# Range 0-350 - -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 -# Extrapol supcrt92 -# Ref SK93 - -NH3 + H+ = NH4+ - -llnl_gamma 2.5 - log_k 9.2410 - -delta_H -51.9234 kJ/mol -# deltafH -31.85 kcal/mol - -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 -# Range 0-350 - -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 -# Extrapol supcrt92 -# Ref SH88 - -NH3 + CH3COOH = NH4CH3COO - -llnl_gamma 3.0 - log_k 4.6964 - -delta_H -48.911 kJ/mol -# deltafH -147.23 kcal/mol - -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 -# Range 0-350 - -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol -# deltafH -292.4 kcal/mol - -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 -# Range 0-350 - -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 -# Extrapol supcrt92 -# Ref SK93 - -Na+ + CH3COOH = NaCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol -# deltafH -173.54 kcal/mol - -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 -# Range 0-350 - -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Na+ + Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol -# deltafH -96.12 kcal/mol - -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 -# Range 0-350 - -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Na+ + HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k 0.1541 - -delta_H -13.7741 kJ/mol -# deltafH -944.007 kJ/mol - -analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1 -# Range 0-200 - -Vm 0.431 # APP14 -# Extrapol 69hel -# Ref WEP+82 - -SiO2 + Na+ + H2O = NaHSiO3 + H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol -# deltafH -332.74 kcal/mol - -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 -# Range 0-350 - -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Na+ + H2O = NaOH + H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol -# deltafH -112.927 kcal/mol - -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 -# Range 0-350 - -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol -# deltafH -251.28 kcal/mol - -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 -# Range 0-350 - -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol -# deltafH -374.03 kcal/mol - -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 -# Range 0-350 - -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 -# Extrapol supcrt92 -# Ref SK93 - -Ni+2 + CH3COOH = NiCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol -# deltafH -131.45 kcal/mol - -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 -# Range 0-350 - -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 -# Extrapol supcrt92 -# Ref SK93 - -Ni+2 + Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol -# deltafH -51.4 kcal/mol - -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 -# Range 0-350 - -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 -# Extrapol supcrt92 -# Ref SSH97 - -H2O = OH- + H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol -# deltafH -54.977 kcal/mol - -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 -# Range 0-350 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SH88 - -2 HPO4-2 = P2O7-4 + H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol -# deltafH -2271.1 kJ/mol - -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 -# Range 0-350 - -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag - -HPO4-2 = PO4-3 + H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol -# deltafH -305.3 kcal/mol - -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 -# Range 0-350 - -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + 2 SO3-2 = S2O5-2 + H2O - -llnl_gamma 4.0 - log_k 9.5934 -# deltafH -0 kcal/mol - -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 -# Range 0-350 - -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + SO3-2 = SO2 + H2O - -llnl_gamma 3.0 - log_k 9.0656 - -delta_H 26.7316 kJ/mol -# deltafH -77.194 kcal/mol - -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 -# Range 0-350 - -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 -# Extrapol supcrt92 -# Ref SHS89 - -2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol -# deltafH -389.32 kcal/mol - -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 -# Range 0-350 - -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol -# deltafH -511.84 kcal/mol - -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 -# Range 0-350 - -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Sc+3 + CH3COOH = ScCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol -# deltafH -268.1 kcal/mol - -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 -# Range 0-350 - -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol -# deltafH -403.5 kcal/mol - -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 -# Range 0-350 - -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol -# deltafH -523.91 kcal/mol - -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 -# Range 0-350 - -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Sm+3 + CH3COOH = SmCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol -# deltafH -284.55 kcal/mol - -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 -# Range 0-350 - -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 -# Extrapol supcrt92 -# Ref SK93 - -Sm+3 + HCO3- = SmCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol -# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 - -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 -# Range 0-350 - -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + Cl- = SmCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 14.3637 kJ/mol -# deltafH -201.7 kcal/mol - -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 -# Range 0-350 - -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Sm+3 = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol -# deltafH -240.3 kcal/mol - -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 -# Range 0-350 - -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Sm+3 = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol -# deltafH -281.7 kcal/mol - -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 -# Range 0-350 - -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Sm+3 = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol -# deltafH -326.2 kcal/mol - -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 -# Range 0-350 - -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + HPO4-2 + H+ = SmH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -15.8364 kJ/mol -# deltafH -477.8 kcal/mol - -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 -# Range 0-350 - -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + HCO3- = SmHCO3+2 - -llnl_gamma 4.5 - log_k 1.7724 - -delta_H 9.19643 kJ/mol -# deltafH -327.9 kcal/mol - -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 -# Range 0-350 - -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + NO3- = SmNO3+2 - -llnl_gamma 4.5 - log_k 0.8012 - -delta_H -29.1667 kJ/mol -# deltafH -221.6 kcal/mol - -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 -# Range 0-350 - -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + H2O = SmO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol -# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 - -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 -# Range 0-350 - -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Sm+3 = SmO2- + 4 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol -# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 - -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 -# Range 0-350 - -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Sm+3 = SmO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol -# deltafH -247.7 kcal/mol - -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 -# Range 0-350 - -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + H2O = SmOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol -# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 - -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 -# Range 0-350 - -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + SO4-2 = SmSO4+ - -llnl_gamma 4.0 - log_k 3.6430 - -delta_H 20.0832 kJ/mol -# deltafH -377.8 kcal/mol - -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 -# Range 0-350 - -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 -# Extrapol supcrt92 -# Ref HSS95 - -UO2+2 + H2O = UO2OH+ + H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol -# deltafH -1261.66 kJ/mol - -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 -# Range 0-350 - -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol -# deltafH -271.5 kcal/mol - -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 -# Range 0-350 - -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol -# deltafH -378.9 kcal/mol - -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 -# Range 0-350 - -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Zn+2 + CH3COOH = ZnCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol -# deltafH -155.12 kcal/mol - -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 -# Range 0-350 - -Vm 4.8484 4.06 4.1473 -2.9468 0.41 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Zn+2 + Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k 0.1986 - -delta_H 43.317 kJ/mol -# deltafH -66.24 kcal/mol - -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 -# Range 0-350 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 Cl- + Zn+2 = ZnCl2 - -llnl_gamma 3.0 - log_k 0.2507 - -delta_H 31.1541 kJ/mol -# deltafH -109.08 kcal/mol - -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 -# Range 0-350 - -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -3 Cl- + Zn+2 = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol -# deltafH -151.06 kcal/mol - -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 -# Range 0-350 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -4 Cl- + Zn+2 = ZnCl4-2 - -llnl_gamma 4.0 - log_k 0.8605 - -delta_H 4.98733 kJ/mol -# deltafH -195.2 kcal/mol - -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 -# Range 0-300 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97? - -Zn+2 + H2O = ZnOH+ + H+ - -llnl_gamma 4.0 - log_k -8.96 -# deltafH -0 kcal/mol - -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 -# Range 25-300 - -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 -# Extrapol supcrt92, ? -# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C - -Zn+2 + SO4-2 = ZnSO4 - -llnl_gamma 3.0 - log_k 2.3062 - -delta_H 15.277 kJ/mol -# deltafH -1047.71 kJ/mol - -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 -# Range 0-200 - -Vm 2.51 0 18.8 # APP14 -# Extrapol 69hel -# Ref WEP+82 - -PHASES - -#------------ -# 375 solids -#------------ - -[(6)(CB)(CB)S] - S + O2 = SO2 - log_k 63.04 - -analytic 137.16 -0.320465 0 0 0 0.000241 -# Range 0-350 - -Vm 16.5 -# Extrapol supcrt92 -# Ref R01, calculations and fit by N17 - -[(aro)-O-(aro)] - O = 0.5 O2 - log_k -20.610681 - -delta_H 30.240 kcal/mol - -analytic -46.6 0.111 0 0 0 -7.99e-5 -# Range 0-350 - -Vm -2.4 -# Extrapol supcrt92 -# Ref RH98 - -Afwillite - Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol -# deltafH -1143.31 kcal/mol - -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 -# Range 0-300 - -Vm 129.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Akermanite - Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol -# deltafH -926.497 kcal/mol - -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 -# Range 0-350 - -Vm 92.81 -# Extrapol supcrt92 -# Ref HDN+78 - -Al - Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 -# Range 0-300 - -Vm 9.99 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Al2(SO4)3 - Al2(SO4)3 = 2 Al+3 + 3 SO4-2 - log_k 19.0535 - -delta_H -364.566 kJ/mol -# deltafH -3441.04 kJ/mol - -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 -# Range 0-300 - -Vm 126.25 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Alabandite - MnS + H+ = HS- + Mn+2 - log_k -0.3944 - -delta_H -23.3216 kJ/mol -# deltafH -51 kcal/mol - -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 -# Range 0-350 - -Vm 21.46 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol -# deltafH -939.68 kcal/mol - -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite_high - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol -# deltafH -937.05 kcal/mol - -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite_low - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol -# deltafH -939.68 kcal/mol - -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Alum-K - KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol -# deltafH -1447 kcal/mol - -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 -# Range 0-300 - -Vm 269.54 # Marion+09 -# Extrapol Cp integration -# Ref 73bar/kna - -Alunite - KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol -# deltafH -1235.6 kcal/mol - -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 -# Range 0-350 - -Vm 205.40 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Amesite-14A - Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol -# deltafH -2145.67 kcal/mol - -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 -# Range 0-300 - -Vm 205.4 -# Extrapol Cp integration -# Ref 78wol - -Analcime - Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol -# deltafH -3296.86 kJ/mol - -analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5 -# Range 0-350 - -Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat -# Extrapol supcrt92, Cp integration -# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C - -Andalusite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol -# deltafH -615.866 kcal/mol - -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 -# Range 0-350 - -Vm 51.53 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C - -Andradite - Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol -# deltafH -1380.35 kcal/mol - -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 -# Range 0-350 - -Vm 131.85 -# Extrapol supcrt92 -# Ref HDN+78 - -Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.3064 - -delta_H -18.577 kJ/mol -# deltafH -342.76 kcal/mol - -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 -# Range 0-350 - -Vm 45.94 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Annite - KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol -# deltafH -1232.19 kcal/mol - -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 -# Range 0-350 - -Vm 154.32 -# Extrapol supcrt92 -# Ref HDN+78 - -Anorthite - CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol -# deltafH -1007.55 kcal/mol - -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 -# Range 0-350 - -Vm 100.79 -# Extrapol supcrt92 -# Ref HDN+78 - -Anthophyllite - Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol -# deltafH -2888.75 kcal/mol - -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 -# Range 0-350 - -Vm 264.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol -# deltafH -17070.9 kcal/mol - -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 -# Range 0-350 - -Vm 1749.13 -# Extrapol supcrt92 -# Ref HDN+78 - -Aragonite - CaCO3 + H+ = Ca+2 + HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol -# deltafH -288.531 kcal/mol - -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 -# Range 0-325 - -Vm 34.15 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol -# deltafH -1437.78 kJ/mol - -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 -# Range 0-300 - -Vm 65.50 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Artinite - Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol -# deltafH -698.043 kcal/mol - -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 -# Range 0-350 - -Vm 96.9 # 97.85 Webmineral.com -# Extrapol supcrt92 -# Ref HDN+78 - -Atacamite - Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol -# deltafH -1654.43 kJ/mol - -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 -# Range 0-200 - -Vm 56.80 # Webmineral.com -# Extrapol Constant H approx -# Ref 87woo/gar - -Azurite - Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 - log_k 9.1607 - -delta_H -122.298 kJ/mol -# deltafH -390.1 kcal/mol - -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 -# Range 0-350 - -Vm 91.01 -# Extrapol supcrt92 -# Ref HDN+78 - -B - B + 1.5 H2O + 0.75 O2 = B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol -# deltafH 0 kJ/mol - -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 -# Range 0-300 - -Vm 4.386 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -B2O3 - B2O3 + 3 H2O = 2 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol -# deltafH -1273.5 kJ/mol - -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 -# Range 0-300 - -Vm 28.30 # gfw/density -# Extrapol Cp integration -# Ref CWM89 - -Bassanite - CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 - log_k -3.6615 - -delta_H -18.711 kJ/mol -# deltafH -1576.89 kJ/mol - -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 -# Range 0-300 - -Vm 52.31 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Bassetite - Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 - log_k -17.7240 - -delta_H -114.841 kJ/mol -# deltafH -1099.33 kcal/mol - -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 -# Range 0-200 - -Vm 256.19 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Beidellite-Ca - Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol -# deltafH -1370.66 kcal/mol - -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 -# Range 0-300 - -Vm 133.081 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C - -Beidellite-Fe - Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol -# deltafH -1351.1 kcal/mol - -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 -# Range 0-300 - -Vm 134.293 -# Extrapol supcrt92 -# Ref Catalano13 - -Beidellite-K - K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol -# deltafH -1371.9 kcal/mol - -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 -# Range 0-300 - -Vm 137.214 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C - -Beidellite-Mg - Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol -# deltafH -1366.89 kcal/mol - -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 -# Range 0-300 - -Vm 132.116 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C - -Beidellite-Na - Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol -# deltafH -1369.76 kcal/mol - -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 -# Range 0-300 - -Vm 134.522 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C - -Berlinite - AlPO4 + H+ = Al+3 + HPO4-2 - log_k -7.2087 - -delta_H -96.6313 kJ/mol -# deltafH -1733.85 kJ/mol - -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 -# Range 0-300 - -Vm 46.19 # Webmineral.com +# Extrapolation algorithms: +# 64cri/cob: ? (12 aq species, all also with supcrt92) +# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) +# Constant H approx = Constant enthalpy approximation (76 solids) +# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) +# Marion+12 (NH4Cl, NH4HCO3) +# supcrt92 = SUPCRT92 (329 aq, solids, gases) +# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# +# References: +# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) +# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) +# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) +# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) +# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) +# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) +# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) +# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) +# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) +# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) +# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) +# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) +# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) +# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) +# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) +# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) +# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) +# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) +# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) +# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) +# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) +# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) +# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) +# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) +# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) +# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) +# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) +# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) +# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) +# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) +# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) +# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) +# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) +# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) +# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) +# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) +# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) +# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) +# WebMineral: http://www.webmineral.com (38 solid molar volumes) +# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) +# +# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) +# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) +# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) +# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) +# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite) +# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) +# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) +# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) +# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime) +# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite) +# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite) +# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) +# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) +# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) +# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) +# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) +# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) +# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) +# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) +# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) +# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) +# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) +# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) +# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) +# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) +# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) +# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) + +# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used. + +# Example entry block: + +# Formation reaction from basis species +# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation +# log_k # at 25C, 1 bar, used if no -delta_H or -analytic +# -delta_H # molar enthalpy of reaction, used if no -analytic +# # deltafH # molar enthalpy of formation from reference compounds +# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 +# # Range Tmin-Tmax # of validity of -analytic +# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations +# # Extrapol # extrapolation algorithm +# # Ref # references + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +2 H2O + Al+3 = AlO2- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = AlOH+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.9877 + -delta_H -21.5518 kJ/mol +# deltafH -9.001 kcal/mol + -analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1 +# Range 0-350 + -Vm 7.81 2.96 -0.46 # phreeqc.dat +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +2 H2O + Al+3 = HAlO2 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + HCO3- = MgCO3 + H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol +# deltafH -270.57 kcal/mol + -analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2 +# Range 0-350 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k 0.1541 + -delta_H -13.7741 kJ/mol +# deltafH -944.007 kJ/mol + -analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1 +# Range 0-200 + -Vm 0.431 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat # Extrapol Cp integration -# Ref WEP+82 - -Bieberite - CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol -# deltafH -2980.02 kJ/mol - -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 -# Range 0-300 - -Vm 147.95 # Webmineral.com +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat # Extrapol Cp integration -# Ref WEP+82 - -Bixbyite - Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol -# deltafH -958.971 kJ/mol - -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 -# Range 0-300 - -Vm 31.89 # Webmineral.com, density 4.95 +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat # Extrapol Cp integration -# Ref RHF79 - -Boehmite - AlO2H + 3 H+ = Al+3 + 2 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol -# deltafH -238.24 kcal/mol - -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 -# Range 0-225 - -Vm 19.535 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Borax - Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol -# deltafH -6288.44 kJ/mol - -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 -# Range 0-300 - -Vm 222.66 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Boric_acid - B(OH)3 = B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol -# deltafH -1094.8 kJ/mol - -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 -# Range 0-300 - -Vm 43.09 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Bornite - Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol -# deltafH -79.922 kcal/mol - -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 -# Range 0-350 - -Vm 98.6 -# Extrapol supcrt92 -# Ref HDN+78 - -Brezinaite - Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol -# deltafH -111.9 kcal/mol - -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 -# Range 0-200 - -Vm 69.16 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78vau/cra - -Brochantite - Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol -# deltafH -2198.72 kJ/mol - -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 -# Range 0-200 - -Vm 113.60 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87woo/gar - -Brucite - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol -# deltafH -221.39 kcal/mol - -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 -# Range 0-350 - -Vm 24.63 -# Extrapol supcrt92 -# Ref HDN+78 - -Bunsenite - NiO + 2 H+ = H2O + Ni+2 - log_k 12.4719 - -delta_H -100.069 kJ/mol -# deltafH -57.3 kcal/mol - -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 -# Range 0-350 - -Vm 10.97 -# Extrapol supcrt92 -# Ref HDN+78 - -C - C + H2O + O2 = H+ + HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol -# deltafH 0 kcal/mol - -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 -# Range 0-350 - -Vm 5.298 -# Extrapol supcrt92 -# Ref HDN+78 - -Ca - Ca +2 H+ + 0.5 O2 = Ca+2 + H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 -# Range 0-300 - -Vm 26.19 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Ca-Al_Pyroxene - CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol -# deltafH -783.793 kcal/mol - -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 -# Range 0-350 - -Vm 63.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Ca3Al2O6 - Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol -# deltafH -857.492 kcal/mol - -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 -# Range 0-200 - -Vm 88.94 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Ca4Al2Fe2O10 - Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol -# deltafH -1211 kcal/mol - -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 -# Range 0-200 - -Vm 130.28 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -CaAl2O4 - CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol -# deltafH -555.996 kcal/mol - -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 -# Range 0-300 - -Vm 53.02 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -CaAl4O7 - CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol -# deltafH -951.026 kcal/mol - -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 -# Range 0-200 - -Vm 89.35 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -CaUO4 - CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol -# deltafH -2002.3 kJ/mol - -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 -# Range 0-300 - -Vm 45.92 # M13 -# Extrapol Cp integration -# Ref 92gre/fug - -Calcite - CaCO3 + H+ = Ca+2 + HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol -# deltafH -288.552 kcal/mol - -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 -# Range 0-350 - -Vm 36.934 -# Extrapol supcrt92 -# Ref HDN+78 - -Cattierite - CoS2 = Co+2 + S2-2 - log_k -29.9067 -# deltafH -36.589 kcal/mol - -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 -# Range 0-300 - -Vm 25.53 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78vau/cra - -Celadonite - KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol -# deltafH -1394.9 kcal/mol - -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 -# Range 0-300 - -Vm 157.1 -# Extrapol supcrt92, Cp integration -# Ref HDN+78, 78wol match - -Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol -# deltafH -2279.68 kJ/mol - -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 -# Range 0-200 - -Vm 108.97 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Chalcedony - SiO2 = SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol -# deltafH -217.282 kcal/mol - -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 -# Range 0-350 - -Vm 22.68 -# Extrapol supcrt92 -# Ref HDN+78 - -Chalcocite - Cu2S + H+ = HS- + 2 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol -# deltafH -19 kcal/mol - -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 -# Range 0-350 - -Vm 27.48 -# Extrapol supcrt92 -# Ref HDN+78 - -Chalcocyanite - CuSO4 = Cu+2 + SO4-2 - log_k 2.9239 - -delta_H -72.5128 kJ/mol -# deltafH -771.4 kJ/mol - -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 -# Range 0-200 - -Vm 40.88 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref CWM89 - -Chalcopyrite - CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol -# deltafH -44.453 kcal/mol - -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 -# Range 0-350 - -Vm 42.83 -# Extrapol supcrt92 -# Ref HDN+78 - -Chamosite - Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol -# deltafH -902.407 kcal/mol - -analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4 -# Range 0-300 - -Vm 213.42 -# Extrapol supcrt92 -# Ref Wilson+06 - -Chloromagnesite - MgCl2 = Mg+2 + 2 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol -# deltafH -641.317 kJ/mol - -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 -# Range 0-300 - -Vm 40.95 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Chromite - FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol -# deltafH -1444.83 kJ/mol - -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 -# Range 0-300 - -Vm 44.01 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol -# deltafH -1043.12 kcal/mol - -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 -# Range 0-350 - -Vm 108.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Clinochlore-14A - Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol -# deltafH -2116.96 kcal/mol - -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 -# Range 0-350 - -Vm 207.11 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C - -Clinochlore-7A - Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol -# deltafH -2113.2 kcal/mol - -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 -# Range 0-350 - -Vm 211.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol -# deltafH -4919.84 kcal/mol - -analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6 -# Range 0-300 - -Vm 625.19 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol -# deltafH -4937.77 kcal/mol - -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 -# Range 0-300 - -Vm 655.93 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol -# deltafH -4912.36 kcal/mol - -analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6 -# Range 0-300 - -Vm 629.95 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinozoisite - Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol -# deltafH -1643.78 kcal/mol - -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 -# Range 0-300 - -Vm 136.2 -# Extrapol supcrt92 -# Ref HDN+78, SH88 - -Co - Co + 2 H+ + 0.5 O2 = Co+2 + H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 -# Range 0-300 - -Vm 6.67 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Co2SiO4 - Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol -# deltafH -353.011 kcal/mol - -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 -# Range 0-300 - -Vm 44.52 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoCl2 - CoCl2 = Co+2 + 2 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol -# deltafH -312.722 kJ/mol - -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 -# Range 0-300 - -Vm 38.69 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoCl2:2H2O - CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol -# deltafH -923.206 kJ/mol - -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 -# Range 0-200 - -Vm 66.61 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol -# deltafH -2115.67 kJ/mol - -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 -# Range 0-200 - -Vm 123.66 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CoFe2O4 - CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol -# deltafH -272.466 kcal/mol - -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 -# Range 0-300 - -Vm 44 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -CoO - CoO + 2 H+ = Co+2 + H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol -# deltafH -237.946 kJ/mol - -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 -# Range 0-300 - -Vm 11.64 # gfw/density -# Extrapol Cp integration -# Ref WEP+82 - -CoS - CoS + H+ = Co+2 + HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol -# deltafH -20.182 kcal/mol - -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 -# Range 0-300 - -Vm 22.91 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8996 - -delta_H -79.7952 kJ/mol -# deltafH -887.964 kJ/mol - -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 -# Range 0-300 - -Vm 41.78 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol -# deltafH -2683.87 kJ/mol - -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 -# Range 0-300 - -Vm 130.30 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoSO4:H2O - CoSO4:H2O = Co+2 + H2O + SO4-2 - log_k -1.2111 - -delta_H -52.6556 kJ/mol -# deltafH -287.032 kcal/mol - -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 -# Range 0-200 - -Vm 56.26 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -Coesite - SiO2 = SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol -# deltafH -216.614 kcal/mol - -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 -# Range 0-350 - -Vm 20.641 -# Extrapol supcrt92 -# Ref HDN+78 - -Coffinite - USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol -# deltafH -1991.33 kJ/mol - -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 -# Range 0-200 - -Vm 46.12 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref 92gre/fug - -Cordierite_anhyd - Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol -# deltafH -2183.2 kcal/mol - -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 -# Range 0-350 - -Vm 233.22 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C - -Cordierite_hydr - Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol -# deltafH -2255.68 kcal/mol - -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 -# Range 0-350 - -Vm 241.22 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C - -Corundum - Al2O3 + 6 H+ = 2 Al+3 + 3 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol -# deltafH -400.5 kcal/mol - -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 -# Range 0-350 - -Vm 25.575 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag - -Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol -# deltafH -12.5 kcal/mol - -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 -# Range 0-350 - -Vm 20.42 -# Extrapol supcrt92 -# Ref HDN+78 - -Cr - Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 -# Range 0-300 - -Vm 7.231 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -CrCl3 - CrCl3 = Cr+3 + 3 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol -# deltafH -556.5 kJ/mol - -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 -# Range 0-300 - -Vm 57.38 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CrO2 - CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 - log_k -19.1332 - -delta_H 85.9812 kJ/mol -# deltafH -143 kcal/mol - -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 -# Range 0-200 - -Vm 16.95 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -CrO3 - CrO3 + H2O = CrO4-2 + 2 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol -# deltafH -140.9 kcal/mol - -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 -# Range 0-300 - -Vm 35.14 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 76del/hal - -CrS - CrS + H+ = Cr+2 + HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol -# deltafH -31.9 kcal/mol - -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 -# Range 0-300 - -Vm 17.33 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 76del/hal - -Cristobalite(alpha) - SiO2 = SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol -# deltafH -216.755 kcal/mol - -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 -# Range 0-350 - -Vm 25.74 -# Extrapol supcrt92 -# Ref HDN+78 - -Cristobalite(beta) - SiO2 = SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol -# deltafH -215.675 kcal/mol - -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 -# Range 0-350 - -Vm 27.38 -# Extrapol supcrt92 -# Ref HDN+78 - -Cronstedtite-7A - Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol -# deltafH -697.413 kcal/mol - -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 -# Range 0-300 - -Vm 110.9 # HDN+78 -# Extrapol Cp integration -# Ref 78wol - -Cu - Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol -# deltafH 0 kcal/mol - -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 -# Range 0-300 - -Vm 7.113 -# Extrapol supcrt92 -# Ref HDN+78 - - -CuCl2 - CuCl2 = Cu+2 + 2 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol -# deltafH -219.874 kJ/mol - -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 -# Range 0-200 - -Vm 39.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CuCr2O4 - CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol -# deltafH -307.331 kcal/mol - -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 -# Range 0-200 - -Vm 42.74 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -Cuprite - Cu2O + 2 H+ = H2O + 2 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol -# deltafH -40.83 kcal/mol - -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 -# Range 0-350 - -Vm 23.437 -# Extrapol supcrt92 -# Ref HDN+78 - -Daphnite-14A - Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol -# deltafH -1693.04 kcal/mol - -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 -# Range 0-350 - -Vm 213.42 -# Extrapol supcrt92 -# Ref HDN+78 - -Daphnite-7A - Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol -# deltafH -1689.51 kcal/mol - -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 -# Range 0-300 - -Vm 221.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Dawsonite - NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol -# deltafH -1963.96 kJ/mol - -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 -# Range 0-200 - -Vm 59.50 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Delafossite - CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol -# deltafH -126.904 kcal/mol - -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 -# Range 0-300 - -Vm 27.52 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -Diaspore - AlHO2 + 3 H+ = Al+3 + 2 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol -# deltafH -238.924 kcal/mol - -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 -# Range 0-225 - -Vm 17.76 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Dicalcium_silicate - Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol -# deltafH -2317.9 kJ/mol - -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 -# Range 0-300 - -Vm 59.11 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Diopside - CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol -# deltafH -765.378 kcal/mol - -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 -# Range 0-350 - -Vm 66.09 -# Extrapol supcrt92 -# Ref HDN+78 - -Dioptase - CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol -# deltafH -1358.47 kJ/mol - -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 -# Range 0-200 - -Vm 48.24 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87woo/gar - -Dolomite - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol -# deltafH -556.631 kcal/mol - -analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2 -# Range 0-350 - -Vm 64.365 -# Extrapol supcrt92 -# Ref HDN+78 - -Dolomite-dis - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol -# deltafH -553.704 kcal/mol - -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 -# Range 0-350 - -Vm 64.39 -# Extrapol supcrt92 -# Ref HDN+78 - -Dolomite-ord - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol -# deltafH -556.631 kcal/mol - -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 -# Range 0-350 - -Vm 64.34 -# Extrapol supcrt92 -# Ref HDN+78 - -Enstatite - MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol -# deltafH -369.686 kcal/mol - -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 -# Range 0-350 - -Vm 31.276 -# Extrapol supcrt92 -# Ref HDN+78 - -Epidote - Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol -# deltafH -1543.99 kcal/mol - -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 -# Range 0-350 - -Vm 139.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Epidote-ord - FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol -# deltafH -1544.02 kcal/mol - -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 -# Range 0-350 - -Vm 139.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Eskolaite - Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol -# deltafH -1139.74 kJ/mol - -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 -# Range 0-300 - -Vm 29.09 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ettringite - Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol -# deltafH -4193 kcal/mol - -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 -# Range 0-200 - -Vm 697.28 # Webmineral.com -# Extrapol Constant H approx -# Ref 82sar/bar - -Eu - Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 -# Range 0-300 - -Vm 28.97 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 85rar 2 - -Eu(OH)3 - Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol -# deltafH -1336.04 kJ/mol - -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 -# Range 0-200 - -Vm 38.44 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol -# deltafH -6139.77 kJ/mol - -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 -# Range 0-200 - -Vm 245.41 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu2O3(cubic) - Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol -# deltafH -1661.96 kJ/mol - -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 -# Range 0-200 - -Vm 48.29 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu2O3(monoclinic) - Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol -# deltafH -1650.88 kJ/mol - -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 -# Range 0-200 - -Vm 44.02 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu3O4 - Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol -# deltafH -2270.56 kJ/mol - -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 -# Range 0-200 - -Vm 64.15 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuCl2 - EuCl2 = Eu+2 + 2 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol -# deltafH -822.5 kJ/mol - -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 -# Range 0-200 - -Vm 45.49 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -EuCl3 - EuCl3 = Eu+3 + 3 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol -# deltafH -935.803 kJ/mol - -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 -# Range 0-200 - -Vm 52.83 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuCl3:6H2O - EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol -# deltafH -2781.66 kJ/mol - -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 -# Range 0-200 - -Vm 151.22 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuOCl - EuOCl + 2 H+ = Cl- + Eu+3 + H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol -# deltafH -911.17 kJ/mol - -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 -# Range 0-200 - -Vm 31.68 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -EuS - EuS + H+ = Eu+2 + HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol -# deltafH -447.302 kJ/mol - -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 -# Range 0-200 - -Vm 32.03 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuSO4 - EuSO4 = Eu+2 + SO4-2 - log_k -8.8449 - -delta_H 33.873 kJ/mol -# deltafH -1471.08 kJ/mol - -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 -# Range 0-200 - -Vm 49.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eucryptite - LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol -# deltafH -2124.41 kJ/mol - -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 -# Range 0-300 - -Vm 53.63 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fayalite - Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol -# deltafH -354.119 kcal/mol - -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 -# Range 0-350 - -Vm 46.39 -# Extrapol supcrt92 -# Ref HDN+78 - -Fe - Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol -# deltafH 0 kcal/mol - -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 -# Range 0-350 - -Vm 7.092 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref RHF79 - -Fe(OH)2 - Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol -# deltafH -568.525 kJ/mol - -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 -# Range 0-300 - -Vm 26.43 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fe(OH)3 - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol -# deltafH -823.013 kJ/mol - -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 -# Range 0-300 - -Vm 34.36 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fe2(SO4)3 - Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 - log_k 3.2058 - -delta_H -250.806 kJ/mol -# deltafH -2577.16 kJ/mol - -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 -# Range 0-300 - -Vm 130.77 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -FeO - FeO + 2 H+ = Fe+2 + H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol -# deltafH -65.02 kcal/mol - -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 -# Range 0-350 - -Vm 12 -# Extrapol supcrt92 -# Ref HDN+78 - -FeSO4 - FeSO4 = Fe+2 + SO4-2 - log_k 2.6565 - -delta_H -73.0878 kJ/mol -# deltafH -928.771 kJ/mol - -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 -# Range 0-300 - -Vm 41.58 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrite-Ca - CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol -# deltafH -363.494 kcal/mol - -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 -# Range 0-300 - -Vm 44.98 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Ferrite-Cu - CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol -# deltafH -965.178 kJ/mol - -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 -# Range 0-300 - -Vm 44.53 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrite-Dicalcium - Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol -# deltafH -2139.26 kJ/mol - -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 -# Range 0-300 - -Vm 67.18 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Ferrite-Mg - MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol -# deltafH -1428.42 kJ/mol - -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 -# Range 0-300 - -Vm 44.57 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Ferrite-Zn - ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol -# deltafH -1169.29 kJ/mol - -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 -# Range 0-300 - -Vm 45.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrosilite - FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol -# deltafH -285.658 kcal/mol - -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 -# Range 0-350 - -Vm 32.952 -# Extrapol supcrt92 -# Ref HDN+78 - -Forsterite - Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 - log_k 27.8626 - -delta_H -205.614 kJ/mol -# deltafH -520 kcal/mol - -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 -# Range 0-350 - -Vm 43.79 -# Extrapol supcrt92 -# Ref HDN+78 - -Foshagite - Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol -# deltafH -1438.27 kcal/mol - -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 -# Range 0-300 - -Vm 154.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - - -Gd - Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol -# deltafH 0 kJ/mol - -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 -# Range 0-300 - -Vm 19.89 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Gehlenite - Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol -# deltafH -951.225 kcal/mol - -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 -# Range 0-350 - -Vm 90.24 -# Extrapol supcrt92 -# Ref HDN+78 - -Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol -# deltafH -309.065 kcal/mol - -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 -# Range 0-150 - -Vm 31.956 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol -# deltafH -559.328 kJ/mol - -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 -# Range 0-200 - -Vm 20.82 -# Extrapol supcrt92, Constant H approx -# Ref Sho09, MLS+03, RHF79 match - -Greenalite - Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol -# deltafH -787.778 kcal/mol - -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 -# Range 0-350 - -Vm 115 -# Extrapol supcrt92 -# Ref HDN+78, 78wol, Wilson+06 match - -Grossular - Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol -# deltafH -1582.74 kcal/mol - -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 -# Range 0-350 - -Vm 125.3 -# Extrapol supcrt92 -# Ref HDN+78 - -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol -# deltafH -2022.69 kJ/mol - -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 -# Range 0-300 - -Vm 74.69 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Gyrolite - Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol -# deltafH -1176.55 kcal/mol - -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 -# -Range 0-300 - -Vm 136.85 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Halite - NaCl = Cl- + Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol -# deltafH -98.26 kcal/mol - -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 -# Range 0-350 - -Vm 27.015 -# Extrapol supcrt92 -# Ref HDN+78 - -Hatrurite - Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol -# deltafH -700.234 kcal/mol - -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 -# Range 0-300 - -Vm 75.60 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Hausmannite - Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol -# deltafH -1387.83 kJ/mol - -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 -# Range 0-300 - -Vm 48.07 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Heazlewoodite - Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 - log_k 28.2477 - -delta_H -270.897 kJ/mol -# deltafH -203.012 kJ/mol - -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 -# Range 0-300 - -Vm 40.95 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Hedenbergite - CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol -# deltafH -678.276 kcal/mol - -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 -# Range 0-350 - -Vm 68.27 -# Extrapol supcrt92 -# Ref HDN+78 - -Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol -# deltafH -197.72 kcal/mol - -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 -# Range 0-350 - -Vm 30.274 -# Extrapol supcrt92 -# Ref HDN+78 - -Hercynite - FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol -# deltafH -1966.45 kJ/mol - -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 -# Range 0-300 - -Vm 40.75 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Hillebrandite - Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol -# deltafH -637.404 kcal/mol - -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 -# Range 0-300 - -Vm 71.79 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Huntite - CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol -# deltafH -1082.6 kcal/mol - -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 -# Range 0-350 - -Vm 122.9 -# Extrapol supcrt92 -# Ref HDN+78 - -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol -# deltafH -1557.09 kcal/mol - -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 -# Range 0-350 - -Vm 208.8 -# Extrapol supcrt92 -# Ref HDN+78 - -Hydrophilite - CaCl2 = Ca+2 + 2 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol -# deltafH -795.788 kJ/mol - -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 -# Range 0-300 - -Vm 49.99 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Hydroxyapatite - Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - log_k -3.0746 - -delta_H -191.982 kJ/mol -# deltafH -6685.52 kJ/mol - -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 -# Range 0-300 - -Vm 128.9 -# Extrapol Cp integration -# Ref RHF79 - -Ice - H2O = H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol -# deltafH -69.93 kcal/mol - -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 -# Range 0-200 - -Vm 19.635 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87kee/rup - -Ilmenite - FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 - log_k 0.9046 -# deltafH -1236.65 kJ/mol - -Vm 32.15 # Webmineral.com -# Ref RHF79 - -Jadeite - NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol -# deltafH -722.116 kcal/mol - -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 -# Range 0-350 - -Vm 60.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Jarosite - KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol -# deltafH -894.79 kcal/mol - -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 -# Range 0-200 - -Vm 162.07 # Webmineral.com +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Analcime + Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol +# deltafH -3296.86 kJ/mol + -analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5 +# Range 0-350 + -Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com # Extrapol Constant H approx -# Ref 75kas/bor - -K - K + H+ + 0.25 O2 = 0.5 H2O + K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol -# deltafH 0 kJ/mol - -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 -# Range 0-300 - -Vm 45.94 # Webelements.com +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat # Extrapol Cp integration -# Ref CWM89 - -K-Feldspar - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol -# deltafH -949.188 kcal/mol - -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 -# Range 0-350 - -Vm 108.87 -# Extrapol supcrt92 -# Ref HDN+78 - -K2O - K2O + 2 H+ = H2O + 2 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol -# deltafH -86.8 kcal/mol - -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 -# Range 0-350 - -Vm 40.085 # gfw/density -# Extrapol supcrt92 -# Ref HDN+78 - -KAl(SO4)2 - KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 - log_k 3.3647 - -delta_H -139.485 kJ/mol -# deltafH -2470.29 kJ/mol - -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 -# Range 0-300 - -Vm 146.71 # gfw/density -# Extrapol Cp integration -# Ref RHF79 - -Kalsilite - KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol -# deltafH -509.408 kcal/mol - -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 -# Range 0-350 - -Vm 59.89 -# Extrapol supcrt92 -# Ref HDN+78 - -Kaolinite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol -# deltafH -982.221 kcal/mol - -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 -# Range 0-350 - -Vm 99.52 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C - -KerogenC128 - C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O - log_k 10740.654 - -delta_H -14623.902 kcal/mol - -analytic 23405.37 -54.726 0 0 0 0.041 -# Range 0-350 - -Vm 1320.7 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -KerogenC292 - C292H288O12 + 358 O2 = 292 CO2 + 144 H2O - log_k 27153.69 - -delta_H -36994.127 kcal/mol - -analytic 59184.26 -138.37 0 0 0 0.10 -# Range 0-350 - -Vm 3398.2 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -KerogenC515 - C515H596O72 + 628 O2 = 515 CO2 + 298 H2O - log_k 48112.16 - -delta_H -65346.703 kcal/mol - -analytic 104660.55 -244.27 0 0 0 0.183 -# Range 0-350 - -Vm 6989.3 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -Kyanite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol -# deltafH -616.897 kcal/mol - -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 -# Range 0-175 - -Vm 44.09 -# Extrapol supcrt92 -# Ref HDN+78 - -Larnite - Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol -# deltafH -551.74 kcal/mol - -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 -# Range 0-300 - -Vm 51.6 # HDN+78 -# Extrapol Cp integration -# Ref 82sar/bar - -Laumontite - CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol -# deltafH -1728.66 kcal/mol - -analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6 -# Range 0-350 - -Vm 207.55 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C - -Lawrencite - FeCl2 = Fe+2 + 2 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol -# deltafH -341.65 kJ/mol - -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 -# Range 0-300 - -Vm 40.31 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Lawsonite - CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol -# deltafH -1158.1 kcal/mol - -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 -# Range 0-350 - -Vm 101.32 -# Extrapol supcrt92 -# Ref HDN+78 - -Li - Li + H+ +0.25 O2 = 0.5 H2O + Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 -# Range 0-300 - -Vm 13.017 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Lime - CaO + 2 H+ = Ca+2 + H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol -# deltafH -151.79 kcal/mol - -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 -# Range 0-350 - -Vm 16.764 -# Extrapol supcrt92 -# Ref HDN+78 - -Linnaeite - Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol -# deltafH -85.81 kcal/mol - -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 -# Range 0-300 - -Vm 63.55 # Webmineral.com -# Extrapol Cp integration -# Ref 78vau/cra - -Lizardite - Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O - log_k 30.560 - -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 -# Range 0-300 - -Vm 107.31 -# Extrapol supcrt92 -# Ref Wilson+06 - -Lopezite - K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol -# deltafH -493.003 kcal/mol - -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 -# Range 0-200 - -Vm 109.93 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref 76del/hal - -Magnesiochromite - MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol -# deltafH -1783.6 kJ/mol - -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 -# Range 0-200 - -Vm 43.564 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref WEP+82 - -Magnesite - MgCO3 + H+ = HCO3- + Mg+2 - log_k 2.2936 - -delta_H -44.4968 kJ/mol -# deltafH -265.63 kcal/mol - -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 -# Range 0-350 - -Vm 28.018 -# Extrapol supcrt92 -# Ref HDN+78 - -Magnetite - Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol -# deltafH -267.25 kcal/mol - -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 -# Range 0-350 - -Vm 44.524 -# Extrapol supcrt92 -# Ref HDN+78 - -Malachite - Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol -# deltafH -251.9 kcal/mol - -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 -# Range 0-350 - -Vm 54.86 -# Extrapol supcrt92 -# Ref HDN+78 - -Manganosite - MnO + 2 H+ = H2O + Mn+2 - log_k 17.9240 - -delta_H -121.215 kJ/mol -# deltafH -92.07 kcal/mol - -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 -# Range 0-350 - -Vm 13.221 -# Extrapol supcrt92 -# Ref HDN+78 - -Margarite - CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol -# deltafH -1485.8 kcal/mol - -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 -# Range 0-350 - -Vm 129.4 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C - -Maximum_Microcline - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol -# deltafH -949.188 kcal/mol - -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 -# Range 0-350 - -Vm 108.741 -# Extrapol supcrt92 -# Ref HDN+78 - -Mayenite - Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol -# deltafH -4644 kcal/mol - -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 -# Range 0-200 - -Vm 517.41 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol -# deltafH -3014.48 kJ/mol - -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 -# Range 0-300 - -Vm 146.48 # Marion+08 -# Extrapol Cp integration -# Ref RHF79 - -Merwinite - MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol -# deltafH -1090.8 kcal/mol - -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 -# Range 0-350 - -Vm 104.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol -# deltafH -5947.05 kJ/mol - -analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5 -# Range 0-300 - -Vm 171.2 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 89db 6 - -Mg - Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 - log_k 122.5365 - -delta_H -745.731 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 -# Range 0-300 - -Vm 13.996 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -MgOHCl - MgOHCl + H+ = Cl- + H2O + Mg+2 - log_k 15.9138 - -delta_H -118.897 kJ/mol -# deltafH -191.2 kcal/mol - -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 -# Range 0-300 - -Vm 33.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -MgSO4 - MgSO4 = Mg+2 + SO4-2 - log_k 4.8781 - -delta_H -90.6421 kJ/mol -# deltafH -1284.92 kJ/mol - -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 -# Range 0-300 - -Vm 45.25 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Millerite - NiS + H+ = HS- + Ni+2 - log_k -8.0345 - -delta_H 12.089 kJ/mol -# deltafH -82.171 kJ/mol - -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 -# Range 0-300 - -Vm 16.89 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Minnesotaite - Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol -# deltafH -1153.37 kcal/mol - -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 -# Range 0-300 - -Vm 147.86 # HDN+78 -# Extrapol Cp integration -# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C - -Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol -# deltafH -4328 kJ/mol - -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 -# Range 0-200 - -Vm 219.80 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref RHF79 - -Mn - Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 - log_k 82.9505 - -delta_H -500.369 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 -# Range 0-300 - -Vm 7.354 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Mn(OH)2(am) - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol -# deltafH -695.096 kJ/mol - -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 -# Range 0-200 - -Vm 22.36 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:2H2O - MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol -# deltafH -1092.01 kJ/mol - -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 -# Range 0-200 - -Vm 71.12 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol -# deltafH -1687.41 kJ/mol - -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 -# Range 0-200 - -Vm 98.46 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:H2O - MnCl2:H2O = H2O + Mn+2 + 2 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol -# deltafH -789.793 kJ/mol - -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 -# Range 0-200 - -Vm 42.27 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.6561 - -delta_H -64.8718 kJ/mol -# deltafH -1065.33 kJ/mol - -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 -# Range 0-300 - -Vm 46.46 # gfw/density -# Extrapol Cp integration -# Ref RHF79 - -Mo - Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 -# Range 0-300 - -Vm 9.387 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Molysite - FeCl3 = Fe+3 + 3 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol -# deltafH -399.24 kJ/mol - -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 -# Range 0-300 - -Vm 55.86 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Monohydrocalcite - CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol -# deltafH -1498.29 kJ/mol - -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 -# Range 0-200 - -Vm 49.62 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Monticellite - CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol -# deltafH -540.8 kcal/mol - -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 -# Range 0-300 - -Vm 51.47 -# Extrapol supcrt92 -# Ref HDN+78 - -Montmor-Ca - Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol -# deltafH -1361.5 kcal/mol - -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 -# Range 0-300 - -Vm 136.007 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-K - K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol -# deltafH -1362.83 kcal/mol - -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 -# Range 0-300 - -Vm 140.140 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-Mg - Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol -# deltafH -1357.87 kcal/mol - -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 -# Range 0-300 - -Vm 135.042 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-Na - Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol -# deltafH -1360.69 kcal/mol - -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 -# Range 0-300 - -Vm 137.449 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C - -Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol -# deltafH -6736.64 kJ/mol - -analytic -5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6 -# Range 0-300 - -Vm 209.90 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 91joh/tas - -Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol -# deltafH -2976.46 kJ/mol - -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 -# Range 0-300 - -Vm 144.17 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Muscovite - KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol -# deltafH -1427.41 kcal/mol - -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 -# Range 0-350 - -Vm 140.71 -# Extrapol supcrt92 -# Ref HDN+78 - -Na - Na + H+ + 0.25 O2 = 0.5 H2O + Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol -# deltafH 0 kJ/mol - -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 -# Range 0-300 - -Vm 23.812 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Na2CO3 - Na2CO3 + H+ = HCO3- + 2 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol -# deltafH -1130.68 kJ/mol - -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 -# Range 0-300 - -Vm 41.86 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Na2CO3:7H2O - Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol -# deltafH -3199.19 kJ/mol - -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 -# Range 0-200 - -Vm 153.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Na2Cr2O7 - Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol -# deltafH -473 kcal/mol - -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 -# Range 0-200 - -Vm 103.96 # gfw/density -# Extrapol Constant H approx -# Ref 76del/hal - -Na2CrO4 - Na2CrO4 = CrO4-2 + 2 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol -# deltafH -320.8 kcal/mol - -analytic 5.4985 -9.9008e-3 1.0510e2 -# Range 0-200 - -Vm 59.48 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -Na2O - Na2O + 2 H+ = H2O + 2 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol -# deltafH -99.14 kcal/mol - -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 -# Range 0-350 - -Vm 25 -# Extrapol supcrt92 -# Ref HDN+78 - -Na2SiO3 - Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol -# deltafH -373.19 kcal/mol - -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 -# Range 0-300 - -Vm 50.86 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -Na2U2O7 - Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol -# deltafH -3203.8 kJ/mol - -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 -# Range 0-300 - -Vm 95.34 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -NaFeO2 - NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol -# deltafH -698.218 kJ/mol - -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 -# Range 0-200 - -Vm 33.48 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NaUO3 - NaUO3 + 2 H+ = H2O + Na+ + UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol -# deltafH -1494.9 kJ/mol - -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 -# Range 0-300 - -Vm 42.56 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -Nahcolite - NaHCO3 = HCO3- + Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol -# deltafH -226.4 kcal/mol - -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 -# Range 0-300 - -Vm 38.62 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -Nantokite - CuCl = Cl- + Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol -# deltafH -137.329 kJ/mol - -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 -# Range 0-200 - -Vm 23.92 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Natrolite - Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol -# deltafH -5718.56 kJ/mol - -analytic -2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5 -# Range 0-300 - -Vm 169.72 # HDN+78 -# Extrapol Cp integration -# Ref 83joh/flo - -Natron - Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol -# deltafH -4079.39 kJ/mol - -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 -# Range 0-300 - -Vm 195.99 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Natrosilite - Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol -# deltafH -590.36 kcal/mol - -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 -# Range 0-300 - -Vm 72.57 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Nepheline - NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol -# deltafH -500.241 kcal/mol - -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 -# Range 0-350 - -Vm 54.16 -# Extrapol supcrt92 -# Ref HDN+78 - -Nesquehonite - MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol -# deltafH -472.576 kcal/mol - -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 -# Range 0-50 - -Vm 74.79 -# Extrapol supcrt92 -# Ref HDN+78 - -NH4Cl - NH4Cl = NH4+ + Cl- - log_k 1.3252 - -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 -# Range 0-30 - -Vm 34.96 -# Extrapol Marion+12 -# Ref Marion+12, WangLi11 match - -NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) - NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O - log_k -2.7243 - -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 -# Range 25-325 - -Vm 114.78 # Webmineral.com -# Extrapol N17 -# Ref Wat81 - -NH4HCO3 - NH4HCO3 = NH4+ + HCO3- - log_k -0.0207 - -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 -# Range 0-40 - -Vm 50.04 -# Extrapol Marion+12 -# Ref Marion+12 - -NH4-muscovite # Tobelite - NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 6.8109 - -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 -# Range 25-325 - -Vm 146.07 # Hovis04 -# Extrapol N17 -# Ref Wat81 - -Ni - Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 - log_k 50.9914 - -delta_H -333.745 kJ/mol -# deltafH 0 kcal/mol - -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 -# Range 0-350 - -Vm 6.588 -# Extrapol supcrt92 -# Ref HDN+78 - -Ni(OH)2 - Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol -# deltafH -529.998 kJ/mol - -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 -# Range 0-200 - -Vm 22.34 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Ni2SiO4 - Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 - log_k 14.3416 - -delta_H -127.629 kJ/mol -# deltafH -341.705 kcal/mol - -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 -# Range 0-300 - -Vm 42.61 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -NiCl2 - NiCl2 = Ni+2 + 2 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol -# deltafH -305.336 kJ/mol - -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 -# Range 0-200 - -Vm 36.70 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NiCl2:2H2O - NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol -# deltafH -922.135 kJ/mol - -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 -# Range 0-200 - -Vm 64.07 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NiSO4 - NiSO4 = Ni+2 + SO4-2 - log_k 5.3197 - -delta_H -90.5092 kJ/mol -# deltafH -873.066 kJ/mol - -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 -# Range 0-300 - -Vm 42.05 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -NiSO4:6H2O(alpha) - NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol -# deltafH -2682.99 kJ/mol - -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 -# Range 0-200 - -Vm 126.6 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Nickelbischofite - NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol -# deltafH -2103.23 kJ/mol - -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 -# Range 0-200 - -Vm 123.15 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Ningyoite - CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 - log_k -29.7931 - -delta_H -36.4769 kJ/mol -# deltafH -1016.65 kcal/mol - -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 -# Range 0-200 - -Vm 116.77 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Niter - KNO3 = K+ + NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol -# deltafH -494.46 kJ/mol - -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 -# Range 0-300 - -Vm 48.04 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Nontronite-Ca - Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol -# deltafH -1166.7 kcal/mol - -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 -# Range 0-300 - -Vm 137.780 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C - -Nontronite-K - K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol -# deltafH -1167.93 kcal/mol - -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 -# Range 0-300 - -Vm 141.913 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C - -Nontronite-Mg - Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol -# deltafH -1162.93 kcal/mol - -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 -# Range 0-300 - -Vm 136.815 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol - -Nontronite-Na - Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol -# deltafH -1165.8 kcal/mol - -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 -# Range 0-300 - -Vm 139.221 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C - -Okenite - CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol -# deltafH -749.641 kcal/mol - -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 -# Range 0-300 - -Vm 94.77 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -P - P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol -# deltafH 0 kJ/mol - -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 -# Range 0-300 - -Vm 17.2 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Paragonite - NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol -# deltafH -1416.96 kcal/mol - -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 -# Range 0-350 - -Vm 132.53 -# Extrapol supcrt92 -# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 - -Pargasite - NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol -# deltafH -3016.62 kcal/mol - -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 -# Range 0-350 - -Vm 273.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Periclase - MgO + 2 H+ = H2O + Mg+2 - log_k 21.3354 - -delta_H -150.139 kJ/mol -# deltafH -143.8 kcal/mol - -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 -# Range 0-350 - -Vm 11.248 -# Extrapol supcrt92 -# Ref HDN+78 - -Petalite - LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol -# deltafH -4886.15 kJ/mol - -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 -# Range 0-300 - -Vm 128.4 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Phlogopite - KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol -# deltafH -1488.07 kcal/mol - -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 -# Range 0-350 - -Vm 149.66 -# Extrapol supcrt92 -# Ref HDN+78 - -Polydymite - Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 - log_k -48.9062 -# deltafH -78.014 kcal/mol - -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 -# Range 0-200 - -Vm 64.14 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 78vau/cra - -Portlandite - Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol -# deltafH -986.074 kJ/mol - -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 -# Range 0-300 - -Vm 33.056 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Prehnite - Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol -# deltafH -1481.65 kcal/mol - -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 -# Range 0-350 - -Vm 140.33 -# Extrapol supcrt92 -# Ref HDN+78 - -Pseudowollastonite - CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol -# deltafH -388.9 kcal/mol - -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 -# Range 0-300 - -Vm 40.08 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Pyridine - C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 - log_k 490.7474 - -delta_H -669.9574 kcal/mol - -analytic 1071.04 -2.50773 0 0 0 0.00188 -# Range 0-350 - -Vm 64.4 -# Extrapol supcrt92 -# Ref Hel+98 - -Pyrite - FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol -# deltafH -41 kcal/mol - -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 -# Range 0-350 - -Vm 23.94 -# Extrapol supcrt92 -# Ref HDN+78 - -Pyrolusite - MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 - log_k -17.6439 - -delta_H 83.3804 kJ/mol -# deltafH -520.031 kJ/mol - -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 -# Range 0-300 - -Vm 18.38 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Pyrophyllite - Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol -# deltafH -1345.31 kcal/mol - -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 -# Range 0-350 - -Vm 126.6 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 match - -Pyrrhotite - FeS + H+ = Fe+2 + HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol -# deltafH -24 kcal/mol - -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 -# Range 0-350 - -Vm 18.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Quartz - SiO2 = SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol -# deltafH -217.65 kcal/mol - -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 -# Range 0-350 - -Vm 22.68 -# Extrapol supcrt92 -# Ref HDN+78 - -Rankinite - Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol -# deltafH -941.7 kcal/mol - -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 -# Range 0-300 - -Vm 96.13 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Rhodochrosite - MnCO3 + H+ = HCO3- + Mn+2 - log_k -0.1928 - -delta_H -21.3426 kJ/mol -# deltafH -212.521 kcal/mol - -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 -# Range 0-350 - -Vm 31.075 -# Extrapol supcrt92 -# Ref HDN+78 - -Rhodonite - MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol -# deltafH -1319.42 kJ/mol - -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 -# Range 0-300 - -Vm 35.87 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Ripidolite - Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol -# deltafH -1947.87 kcal/mol - -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 -# Range 0-300 - -Vm 208.614 -# Extrapol supcrt92 -# Ref Catalano13 - -Rutherfordine - UO2CO3 + H+ = HCO3- + UO2+2 - log_k -4.1064 - -delta_H -19.4032 kJ/mol -# deltafH -1689.53 kJ/mol - -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 -# Range 0-300 - -Vm 57.90 # Webmineral.com -# Extrapol Cp integration -# Ref 92gre/fug - -Rutile - TiO2 + 2 H2O = Ti(OH)4 - log_k -9.6452 -# deltafH -226.107 kcal/mol - -Vm 18.82 -# Ref RHF79 - -S - S + H2O = 0.5 O2 + H+ + HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol -# deltafH 0 kJ/mol - -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 -# Range 0-300 - -Vm 15.511 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Saleeite - Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 - log_k -19.4575 - -delta_H -110.816 kJ/mol -# deltafH -1189.61 kcal/mol - -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 -# Range 0-200 - -Vm 285.77 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Sanidine_high - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol -# deltafH -946.538 kcal/mol - -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 -# Range 0-350 - -Vm 109.008 -# Extrapol supcrt92 -# Ref HDN+78 - -Saponite-Fe-Ca - Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 20.3624 - -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 -# Range 0-300 - -Vm 143.506 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Fe - Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 18.9359 - -analytic 5.762e1 -1.630-1 0 0 0 1.099e-4 -# Range 0-300 - -Vm 142.672 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-K - K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 18.7937 - -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 -# Range 0-300 - -Vm 147.639 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Mg - Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 19.5290 - -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 -# Range 0-300 - -Vm 142.541 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Na - Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 19.7977 - -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 -# Range 0-300 - -Vm 144.947 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Mg-Ca - Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol -# deltafH -1436.51 kcal/mol - -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 -# Range 0-300 - -Vm 141.250 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol match - -Saponite-Mg-Fe - Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 27.6789 - -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 -# Range 0-300 - -Vm 140.416 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Mg-K - K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol -# deltafH -1437.74 kcal/mol - -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 -# Range 0-300 - -Vm 145.383 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C - -Saponite-Mg-Mg - Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol -# deltafH -1432.79 kcal/mol - -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 -# Range 0-300 - -Vm 140.285 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C - -Saponite-Mg-Na - Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol -# deltafH -1435.61 kcal/mol - -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 -# Range 0-300 - -Vm 142.691 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C - -Sc - Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 -# Range 0-300 - -Vm 15.038 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Scacchite - MnCl2 = Mn+2 + 2 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol -# deltafH -481.302 kJ/mol - -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 -# Range 0-300 - -Vm 42.27 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Schoepite - UO3:2H2O + 2 H+ = UO2+2 + 3 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol -# deltafH -1826.1 kJ/mol - -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 -# Range 0-300 - -Vm 66.08 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -Scolecite - CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol -# deltafH -6048.92 kJ/mol - -analytic 5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5 -# Range 0-300 - -Vm 172.29 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 83joh/flo - -Sepiolite - Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol -# deltafH -2418 kcal/mol - -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 -# Range 0-350 - -Vm 285.6 -# Extrapol supcrt92 -# Ref HDN+78 - -Si - Si + O2 = SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol -# deltafH 0 kJ/mol - -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 -# Range 0-300 - -Vm 12.056 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Siderite - FeCO3 + H+ = Fe+2 + HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol -# deltafH -179.173 kcal/mol - -analytic -1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1 -# Range 0-350 - -Vm 29.378 -# Extrapol supcrt92 -# Ref HDN+78 - -Sillimanite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol -# deltafH -615.099 kcal/mol - -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 -# Range 0-350 - -Vm 49.9 -# Extrapol supcrt92 -# Ref HDN+78 - -SiO2(am) - SiO2 = SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol -# deltafH -214.568 kcal/mol - -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 -# Range 0-325 - -Vm 29 -# Extrapol supcrt92 -# Ref HDN+78 - -Sm - Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 - log_k 133.1614 - -delta_H -783.944 kJ/mol -# deltafH 0 kJ/mol - -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 -# Range 0-300 - -Vm 19.98 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Smectite-high-Fe-Mg - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol -# deltafH -1351.39 kcal/mol - -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 -# Range 0-300 - -Vm 139.07 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78wol - -Smectite-low-Fe-Mg - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol -# deltafH -1352.12 kcal/mol - -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 -# Range 0-300 - -Vm 139.39 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78wol - -Smithsonite - ZnCO3 + H+ = HCO3- + Zn+2 - log_k 0.4633 - -delta_H -30.5348 kJ/mol -# deltafH -194.26 kcal/mol - -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 -# Range 0-350 - -Vm 28.275 -# Extrapol supcrt92 -# Ref HDN+78 - -Sphaerocobaltite - CoCO3 + H+ = Co+2 + HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol -# deltafH -171.459 kcal/mol - -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 -# Range 0-300 - -Vm 28.8 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 84sve - -Sphalerite - ZnS + H+ = HS- + Zn+2 - log_k -11.4400 - -delta_H 35.5222 kJ/mol -# deltafH -49 kcal/mol - -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 -# Range 0-350 - -Vm 23.83 -# Extrapol supcrt92 -# Ref HDN+78 - -Spinel - Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol -# deltafH -546.847 kcal/mol - -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 -# Range 0-350 - -Vm 39.71 -# Extrapol supcrt92 -# Ref HDN+78 - -Spinel-Co - Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol -# deltafH -891 kJ/mol - -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 -# Range 0-300 - -Vm 39.41 # gfw/density -# Extrapol Cp integration -# Ref WEP+82 - -Spodumene - LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol -# deltafH -3054.75 kJ/mol - -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 -# Range 0-300 - -Vm 58.37 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol -# deltafH -11005.7 kJ/mol - -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 -# Range 0-300 - -Vm 333.50 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 90how/joh - -Strengite - FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol -# deltafH -1876.23 kJ/mol - -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 -# Range 0-300 - -Vm 65.10 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Sylvite - KCl = Cl- + K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol -# deltafH -104.37 kcal/mol - -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 -# Range 0-350 - -Vm 37.524 -# Extrapol supcrt92 -# Ref HDN+78 - -Talc - Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol -# deltafH -1410.92 kcal/mol - -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 -# Range 0-350 - -Vm 136.25 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 match - -Tarapacaite - K2CrO4 = CrO4-2 + 2 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol -# deltafH -335.4 kcal/mol - -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 -# Range 0-200 - -Vm 70.87 # Webmineral.com -# Extrapol Constant H approx -# Ref 76del/hal - -Tenorite - CuO + 2 H+ = Cu+2 + H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol -# deltafH -37.2 kcal/mol - -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 -# Range 0-350 - -Vm 12.22 -# Extrapol supcrt92 -# Ref HDN+78 - -Tephroite - Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 - log_k 23.0781 - -delta_H -160.1 kJ/mol -# deltafH -1730.47 kJ/mol - -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 -# Range 0-300 - -Vm 47.52 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Th - Th + 4 H+ + O2 = Th+4 + 2 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 -# Range 0-300 - -Vm 19.83 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Th(NO3)4:5H2O - Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol -# deltafH -3007.35 kJ/mol - -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 -# Range 0-200 - -Vm 203.62 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Th(SO4)2 - Th(SO4)2 = Th+4 + 2 SO4-2 - log_k -20.3006 - -delta_H -46.1064 kJ/mol -# deltafH -2542.12 kJ/mol - -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 -# Range 0-200 - -Vm 100.39 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Th2S3 - Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol -# deltafH -1082.89 kJ/mol - -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 -# Range 0-300 - -Vm 71.19 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Th7S12 - Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol -# deltafH -4136.58 kJ/mol - -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 -# Range 0-200 - -Vm 248.02 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -ThCl4 - ThCl4 = Th+4 + 4 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol -# deltafH -283.519 kcal/mol - -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 -# Range 0-200 - -Vm 81.45 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 80lan/her - -ThS2 - ThS2 + 2 H+ = Th+4 + 2 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol -# deltafH -625.867 kJ/mol - -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 -# Range 0-200 - -Vm 40.57 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Thenardite - Na2SO4 = SO4-2 + 2 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol -# deltafH -1387.87 kJ/mol - -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 -# Range 0-300 - -Vm 53.33 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Thermonatrite - Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol -# deltafH -1428.78 kJ/mol - -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 -# Range 0-300 - -Vm 54.92 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Thorianite - ThO2 + 4 H+ = Th+4 + 2 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol -# deltafH -1226.4 kJ/mol - -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 -# Range 0-300 - -Vm 26.373 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Ti - Ti + 2 H2O + O2 = Ti(OH)4 - log_k 149.2978 -# deltafH 0 kJ/mol - -Vm 10.631 # thermo.com.V8.R6+.tdat -# Ref CWM89 - -Ti2O3 - Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 - log_k 42.9866 -# deltafH -1520.78 kJ/mol - -Vm 32.02 # gfw/density -# Ref WEP+82 - -Ti3O5 - Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 - log_k 34.6557 -# deltafH -2459.24 kJ/mol - -Vm 48.93 # gfw/density -# Ref WEP+82 - -TiB2 - TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 - log_k 312.4194 -# deltafH -323.883 kJ/mol - -Vm 15.37 # gfw/density -# Ref WEP+82 - -TiC - TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 - log_k 181.8139 -# deltafH -184.346 kJ/mol - -Vm 12.15 # gfw/density -# Ref WEP+82 - -TiCl2 - TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ - log_k 70.9386 -# deltafH -514.012 kJ/mol - -Vm 37.95 # gfw/density -# Ref WEP+82 - -TiCl3 - TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ - log_k 39.3099 -# deltafH -720.775 kJ/mol - -Vm 58.42 # gfw/density -# Ref WEP+82 - -TiN - TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 - log_k 35.2344 -# deltafH -338.304 kJ/mol - -Vm 11.46 # gfw/density -# Ref WEP+82 - -Titanite - CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 - log_k 719.5839 -# deltafH 0 kcal/mol - -Vm 55.65 -# Ref RHF79 - -Tobermorite-11A - Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol -# deltafH -2556.42 kcal/mol - -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 -# Range 0-300 - -Vm 286.81 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Tremolite - Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol -# deltafH -2944.04 kcal/mol - -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 -# Range 0-350 - -Vm 272.92 -# Extrapol supcrt92 -# Ref HDN+78 - -Trevorite - NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol -# deltafH -1081.15 kJ/mol - -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 -# Range 0-200 - -Vm 44.89 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Tridymite - SiO2 = SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol -# deltafH -909.065 kJ/mol - -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 -# Range 0-200 - -Vm 26.12 # Webmineral.com -# Extrapol Constant H approx -# Ref WEP+82 - -Troilite - FeS + H+ = Fe+2 + HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol -# deltafH -101.036 kJ/mol - -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 -# Range 0-300 - -Vm 19.07 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -U - U + 2 H+ + 1.5 O2 = H2O + UO2+2 - log_k 212.7800 - -delta_H -1286.64 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 -# Range 0-300 - -Vm 12.49 # Webelements.com -# Extrapol Cp integration -# Ref CWM89 - -U2O2Cl5 - U2O2Cl5 = U+4 + UO2+ + 5 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol -# deltafH -2197.4 kJ/mol - -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 -# Range 0-300 - -Vm 142.48 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -U3S5 - U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol -# deltafH -1431 kJ/mol - -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 -# Range 0-200 - -Vm 106.12 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UC - UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 - log_k 194.8241 - -delta_H -1202.82 kJ/mol -# deltafH -97.9 kJ/mol - -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 -# Range 0-300 - -Vm 18.34 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl3 - UCl3 = U+3 + 3 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol -# deltafH -863.7 kJ/mol - -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 -# Range 0-300 - -Vm 62.62 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl4 - UCl4 = U+4 + 4 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol -# deltafH -1018.8 kJ/mol - -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 -# Range 0-300 - -Vm 78.00 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl6 - UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol -# deltafH -1066.5 kJ/mol - -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 -# Range 0-300 - -Vm 125.21 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UH3(beta) - UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol -# deltafH -126.98 kJ/mol - -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 -# Range 0-200 - -Vm 22.01 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UN - UN + 3 H+ = NH3 + U+3 - log_k 41.7130 - -delta_H -280.437 kJ/mol -# deltafH -290 kJ/mol - -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 -# Range 0-300 - -Vm 45.85 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol -# deltafH -1351 kJ/mol - -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 -# Range 0-200 - -Vm 140.23 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol -# deltafH -3167.5 kJ/mol - -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 -# Range 0-300 - -Vm 178.88 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -UO2(OH)2(beta) - UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol -# deltafH -1533.8 kJ/mol - -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 -# Range 0-300 - -Vm 51.31 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -UO2SO4 - UO2SO4 = SO4-2 + UO2+2 - log_k 1.9681 - -delta_H -83.4616 kJ/mol -# deltafH -1845.14 kJ/mol - -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 -# Range 0-300 - -Vm 111.61 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UO2SO4:3H2O - UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol -# deltafH -2751.5 kJ/mol - -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 -# Range 0-200 - -Vm 108.34 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 92gre/fug - -UO3(beta) - UO3 + 2 H+ = H2O + UO2+2 - log_k 8.3095 - -delta_H -84.5383 kJ/mol -# deltafH -1220.3 kJ/mol - -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 -# Range 0-300 - -Vm 34.46 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 92gre/fug - -Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol -# deltafH -1085 kJ/mol - -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 -# Range 0-325 - -Vm 24.638 -# Extrapol Cp integration -# Ref CWM89, SSB97 match - -Vaesite - NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol -# deltafH -32.067 kcal/mol - -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 -# Range 0-200 - -Vm 27.697 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 78vau/cra - -Wairakite - CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol -# deltafH -1579.33 kcal/mol - -analytic -1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6 -# Range 0-350 - -Vm 186.87 -# Extrapol supcrt92 -# Ref HDN+78 - -Wollastonite - CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol -# deltafH -389.59 kcal/mol - -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 -# Range 0-350 - -Vm 39.93 -# Extrapol supcrt92 -# Ref HDN+78 - -Wurtzite - ZnS + H+ = HS- + Zn+2 - log_k -9.1406 - -delta_H 22.3426 kJ/mol -# deltafH -45.85 kcal/mol - -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 -# Range 0-350 - -Vm 23.846 -# Extrapol supcrt92 -# Ref HDN+78 - -Wustite - Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol -# deltafH -266.265 kJ/mol - -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 -# Range 0-300 - -Vm 12.04 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Xonotlite - Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol -# deltafH -2397.25 kcal/mol - -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 -# Range 0-200 - -Vm 264.81 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Zincite - ZnO + 2 H+ = H2O + Zn+2 - log_k 11.2087 - -delta_H -88.7638 kJ/mol -# deltafH -350.46 kJ/mol - -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 -# Range 0-350 - -Vm 14.338 -# Extrapol supcrt92, Cp integration -# Ref SSW+97, CWM89 match - -Zn - Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 - log_k 68.8035 - -delta_H -433.157 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 -# Range 0-300 - -Vm 9.162 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol -# deltafH -2306.8 kJ/mol - -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 -# Range 0-200 - -Vm 144.06 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn(OH)2(beta) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol -# deltafH -641.851 kJ/mol - -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 -# Range 0-200 - -Vm 32.60 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn(OH)2(epsilon) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol -# deltafH -643.281 kJ/mol - -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 -# Range 0-200 - -Vm 32.60 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn2SiO4 - Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 - log_k 13.8695 - -delta_H -119.399 kJ/mol -# deltafH -1636.75 kJ/mol - -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 -# Range 0-200 - -Vm 55.03 # Webmineral.com -# Extrapol Constant H approx -# Ref WEP+82 - -ZnCl2 - ZnCl2 = Zn+2 + 2 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol -# deltafH -415.09 kJ/mol - -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 -# Range 0-200 - -Vm 46.84 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -ZnCr2O4 - ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol -# deltafH -370.88 kcal/mol - -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 -# Range 0-200 - -Vm 44.03 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -ZnSO4 - ZnSO4 = SO4-2 + Zn+2 - log_k 3.5452 - -delta_H -80.132 kJ/mol -# deltafH -982.855 kJ/mol - -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 -# Range 0-200 - -Vm 45.61 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -ZnSO4:6H2O - ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol -# deltafH -2777.61 kJ/mol - -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 -# Range 0-200 - -Vm 130.08 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zoisite - Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol -# deltafH -1643.69 kcal/mol - -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 -# Range 0-350 - -Vm 135.9 -# Extrapol supcrt92 -# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C - -#---------- -# 15 gases -#---------- - -C2H4(g) - C2H4 = C2H4 - log_k -2.323631 - -delta_H -3.930 kcal/mol - -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 -# Range 0-350 - -T_c 283 # K - -P_c 50.53 - -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Sho93 - -C2H6(g) - C2H6 = C2H6 - log_k -2.93276 - -delta_H -4.509 kcal/mol - -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 -# Range 0-350 - -T_c 305 # K - -P_c 48.16 - -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref HOK+98 - -C3H8(g) - C3H8 = C3H8 - log_k -2.876 - -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best -# Range 0-350 - -T_c 369.522 # K - -P_c 42.4924 - -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref HOK+98 - -CH4(g) - CH4 = CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol -# deltafH -17.88 kcal/mol - -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 -# Range 0-350 - -T_c 190.6 # K - -P_c 45.40 - -Omega 0.008 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -CO(g) - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol -# deltafH -26.416 kcal/mol - -analytic -8.0849 9.2114e-3 0 0 2.0813e5 -# Range 0-350 - -T_c 133 # K - -P_c 34.54 - -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Sho93 - -CO2(g) - CO2 + H2O = H+ + HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol -# deltafH -94.051 kcal/mol - -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 -# Range 0-350 - -T_c 304.25 # K - -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase - -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -H2(g) - H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol -# deltafH 0 kcal/mol - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -# Range 0-350 - -T_c 33.2 # K - -P_c 12.80 - -Omega 0.225 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -H2O(g) - H2O = H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol -# deltafH -57.935 kcal/mol - -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 -# Range 0-350 - -T_c 647.3 # K - -P_c 218.31 - -Omega 0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Joh90 - -H2S(g) - H2S = H+ + HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol -# deltafH -4.931 kcal/mol - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 -# Range 0-350 - -T_c 373.2 # K - -P_c 88.20 - -Omega 0.1 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -N2(g) - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol -# deltafH 0 kcal/mol - -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat -# Range 0-350 - -T_c 126.2 # K - -P_c 33.50 - -Omega 0.039 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -NH3(g) - NH3 = NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol -# deltafH -11.021 kcal/mol - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -# Range 0-350 - -T_c 405.6 # K - -P_c 111.3 - -Omega 0.25 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -NO(g) - NO + 0.5 H2O + 0.25 O2 = H+ + NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol -# deltafH 90.241 kJ/mol - -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 -# Range 0-300 - -T_c 180 # K - -P_c 64.64 - -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92, Cp integration -# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag - -NO2(g) - NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol -# deltafH 33.154 kJ/mol - -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 -# Range 0-300 - -T_c 431 # K - -P_c 99.67 - -Omega 0 # Not found -# Extrapol Cp integration -# Ref WEP+82 - -O2(g) - O2 = O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol -# deltafH 0 kcal/mol - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 -# Range 0-300 - -T_c 154.6 # K phreeqc.dat - -P_c 49.80 # phreeqc.dat - -Omega 0.021 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -SO2(g) - SO2 = SO2 - log_k 0.1700 - -delta_H 0 -# deltafH 0 kcal/mol - -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 -# Range 0-300 - -T_c 430 # K - -P_c 77.67 - -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol +# deltafH -902.407 kcal/mol + -analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4 +# Range 0-300 + -Vm 213.42 +# Extrapol supcrt92 +# Ref Wilson+06 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol +# deltafH -4919.84 kcal/mol + -analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6 +# Range 0-300 + -Vm 625.19 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol +# deltafH -4912.36 kcal/mol + -analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6 +# Range 0-300 + -Vm 629.95 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2 +# Range 0-350 + -Vm 64.365 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Laumontite + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol +# deltafH -1728.66 kcal/mol + -analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6 +# Range 0-350 + -Vm 207.55 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol +# deltafH -5947.05 kJ/mol + -analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5 +# Range 0-300 + -Vm 171.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 89db 6 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol +# deltafH -6736.64 kJ/mol + -analytic -5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6 +# Range 0-300 + -Vm 209.90 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 91joh/tas + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol +# deltafH -5718.56 kJ/mol + -analytic -2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5 +# Range 0-300 + -Vm 169.72 # HDN+78 +# Extrapol Cp integration +# Ref 83joh/flo + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol +# deltafH -6048.92 kJ/mol + -analytic 5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5 +# Range 0-300 + -Vm 172.29 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 83joh/flo + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Siderite + FeCO3 + H+ = Fe+2 + HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol +# deltafH -179.173 kcal/mol + -analytic -1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1 +# Range 0-350 + -Vm 29.378 +# Extrapol supcrt92 +# Ref HDN+78 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wairakite + CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol +# deltafH -1579.33 kcal/mol + -analytic -1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6 +# Range 0-350 + -Vm 186.87 +# Extrapol supcrt92 +# Ref HDN+78 + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) + H2O = H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol +# deltafH -57.935 kcal/mol + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 +# Range 0-350 + -T_c 647.3 # K + -P_c 218.31 + -Omega 0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Joh90 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 # Ref WEP+82, Kel60 \ No newline at end of file diff --git a/frezchem.dat b/frezchem.dat index 86af274e..6e6097f5 100644 --- a/frezchem.dat +++ b/frezchem.dat @@ -548,12 +548,12 @@ END #in the Na-K-Ca-Mg-H-Cl-SO4-CO3-HCO3-OH-H2O system, valid from 25 deg C #to -60 deg C. The model was developed by Spencer et al (1990), Marion and Farren (1999), and Marion (2001): # -# Spencer, R. J., N. Mller, and J. H. Weare (1990) -# The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25C +# Spencer, R. J., N. Møller, and J. H. Weare (1990) +# The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25°C # Geochimica et Cosmochimica Acta, 54(3), 575-590. # # Marion, G. M., and R. E. Farren (1999) -# Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Mller-Weare model +# Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model # Geochimica et Cosmochimica Acta, 63(9), 1305-1318. # # Marion, G. M. (2001) @@ -564,7 +564,7 @@ END # # Marion, G. M., J. S. Kargel, D. C. Catling, and S. D. Jakubowski (2005) # Effects of pressure on aqueous chemical equilibria at subzero temperatures with applications to Europa -# Geochimica et Cosmochimica Acta, 69(2), 259274. +# Geochimica et Cosmochimica Acta, 69(2), 259-274. # #The original implementation of this model was in the fortran based FREZCHEM #model, as described by Marion and Grant (1994) and Marion and Kargel (2008): @@ -581,7 +581,7 @@ END # # Toner, J. D., and R. S. Sletten (2013) # The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport -# Geochimica et Cosmochimica Acta, 110, 84105. +# Geochimica et Cosmochimica Acta, 110, 84-105. # #See Fig. 2.2 in Toner and Sletten (2013) for a comparison between #PHREEQC and FREZCHEM for freezing seawater. Please cite appropriate @@ -619,14 +619,14 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the # Born equation. # z is charge of the solute species. -# Av is the Debye-Hckel limiting slope. -# a0 is the ion-size parameter in the extended Debye-Hckel equation: +# Av is the Debye-Hückel limiting slope. +# a0 is the ion-size parameter in the extended Debye-Hückel equation: # f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. -# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49-67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # # # ============================================================================================= diff --git a/iso.dat b/iso.dat index 5b2e20df..8558cd69 100644 --- a/iso.dat +++ b/iso.dat @@ -30,6 +30,7 @@ N(-3) NH4+ 0 N P PO4-3 2.0 P 30.9738 F F- 0.0 F 18.9984 Br Br- 0.0 Br 79.904 +Alkalinity CO2 0.0 50.05 50.05 SOLUTION_SPECIES H3O+ = H3O+ diff --git a/phreeqc.dat b/phreeqc.dat index 764ed5e1..9e69a187 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -68,6 +68,7 @@ H+ = H+ # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) e- = e- H2O = H2O +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Ca+2 = Ca+2 -gamma 5.0 0.1650 -dw 0.793e-9 97 3.4 24.6 @@ -180,7 +181,7 @@ Ntg = Ntg # N2 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 - -Vm 7.81 2.96 -0.46 # supcrt + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 @@ -241,13 +242,20 @@ HS- + H+ = H2S -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 -dw 2.1e-9 - -Vm 7.81 2.96 -0.46 # supcrt + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +2H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 H2Sg = HSg- + H+ -log_k -6.994 -delta_h 5.30 kcal - -analytical 11.17 -0.02386 -3279.0 + -analytical_expression 11.17 -0.02386 -3279.0 + -gamma 3.5 0 -dw 1.73e-9 -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 NO3- + 2 H+ + 2 e- = NO2- + H2O -log_k 28.570 -delta_h -43.760 kcal @@ -587,6 +595,7 @@ Al+3 + 4 H2O = Al(OH)4- + 4 H+ -delta_h 42.30 kcal -analytic 51.578 0.0 -11168.9 -14.865 -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ -log_k 3.5 -delta_h 2.29 kcal @@ -904,7 +913,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic -171.9065 -0.077993 2839.319 71.595 + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -916,6 +925,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -1117,6 +1127,7 @@ Sylvite -delta_h 8.5 # -analytic 3.984 0.0 -919.55 Vm 37.5 +# Gases... CO2(g) CO2 = CO2 -log_k -1.468 @@ -1132,8 +1143,6 @@ H2O(g) -P_c 217.60 -Omega 0.344 -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 - -# Gases from LLNL... O2(g) O2 = O2 -log_k -2.8983 @@ -1152,13 +1161,14 @@ N2(g) -T_c 126.2; -P_c 33.50; -Omega 0.039 H2S(g) H2S = H+ + HS- - -log_k -7.9759 - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 #Amm(g) # Amm = Amm @@ -1183,11 +1193,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1480,6 +1492,12 @@ SURFACE_SPECIES Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 RATES @@ -1784,7 +1802,12 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end END - +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). @@ -1815,17 +1838,16 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hckel equation: +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. -# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with # measured solubilities as a function of (P, T). - diff --git a/pitzer.dat b/pitzer.dat index 3aa52c3a..138b78c8 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,5 +1,5 @@ # Pitzer.DAT for calculating pressure dependence of reactions -# and temperature dependence to 200 C. With +# and temperature dependence to 200 °C. With # molal volumina of aqueous species and of minerals, and # critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -31,7 +31,7 @@ Sr Sr+2 0 Sr 87.62 Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # Oxygen gas Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 1.0 H2Sg 34.08 +Sg H2Sg 1.0 H2Sg 34.08 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES @@ -103,7 +103,7 @@ Ntg = Ntg # N2 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 - -Vm 7.81 2.96 -0.46 # supcrt + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 @@ -133,6 +133,9 @@ H2Sg = HSg- + H+ -analytical 11.17 -0.02386 -3279.0 -dw 1.73e-9 -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 B(OH)3 + H2O = B(OH)4- + H+ log_k -9.239 delta_h 0 kcal @@ -237,7 +240,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 log_k -8.406 delta_h -2.297 kcal - -analytic -237.04 -0.1077 0 102.25 6.79e5 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 8.481 -0.032644 -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O @@ -266,8 +269,9 @@ Diopside Vm 67.2 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.083 + log_k -17.09 delta_h -9.436 kcal + -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Enstatite MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat @@ -477,11 +481,11 @@ Ntg(g) T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 Mtg(g) Mtg = Mtg - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 PITZER -B0 @@ -670,12 +674,17 @@ PITZER Ca+2 CO2 0.183 Ca+2 H4SiO4 0.238 # ref. 3 Cl- CO2 -0.005 - CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150C + Cl- H2Sg -0.005 + Cl- (H2Sg)2 -0.005 + CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C CO2 HSO4- -0.003 CO2 K+ 0.051 CO2 Mg+2 0.183 CO2 Na+ 0.085 - CO2 SO4-2 0.075 # Rumpf and Maurer, 1993. + CO2 SO4-2 0.075 # Rumpf and Maurer, 1993. + H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg SO4-2 0 0 0.679 + (H2Sg)2 Na+ 0.0123 0 0.256 H4SiO4 K+ 0.0298 # ref. 3 H4SiO4 Li+ 0.143 # ref. 3 H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 @@ -687,6 +696,10 @@ PITZER Cl- H4SiO4 K+ -0.0153 # ref. 3 Cl- H4SiO4 Li+ -0.0196 # ref. 3 CO2 Na+ SO4-2 -0.015 + H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg Na+ SO4-2 0.157 + (H2Sg)2 Cl- Na+ 0.0119 + (H2Sg)2 Na+ SO4-2 -0.167 -PSI B(OH)4- Cl- Na+ -0.0073 B3O3(OH)4- Cl- Na+ -0.024 @@ -904,7 +917,12 @@ SURFACE_SPECIES Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O log_k 20.62 - +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 END MEAN GAM @@ -962,15 +980,15 @@ END # W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hckel equation: +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. -# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. -# ref. 3: Appelo, 2015, Appl. Geochem. 55, 6271. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71. # http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files # for the high P,T Pitzer model and improvements for Calcite. # ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113. diff --git a/sit.dat b/sit.dat index 9e2e2591..596a0d32 100644 --- a/sit.dat +++ b/sit.dat @@ -1304,7 +1304,7 @@ SOLUTION_SPECIES -analytic 8.65128E-1 0E+0 -4.71528E+3 0E+0 0E+0 1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 - log_k 30.010 #12GAM/GAJ; E=0.384V for Sn2+/Sn4+ reaction ( I=0) + log_k 30.010 #12GAM/GAJ; E°=0.384V for Sn2+/Sn4+ reaction ( I=0) delta_h -301.645 #kJ/mol # Enthalpy of formation: -31.499 #kJ/mol -analytic -2.28359E+1 0E+0 1.5756E+4 0E+0 0E+0 @@ -1503,13 +1503,13 @@ SOLUTION_SPECIES -analytic -4.44259E+0 0E+0 -5.83104E+3 0E+0 0E+0 1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- - log_k 9.230 #74BEL/MAR in 82HG - delta_h -58.994 #kJ/mol #74BEL/MAR in 82HG + log_k 9.230 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG # Enthalpy of formation: -601.724 #kJ/mol -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 - log_k 13.640 #72POU/RIG in 82HG + log_k 13.640 #72POU/RIG in 82HÖG delta_h -94.450 #kJ/mol # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA -analytic -2.90691E+0 0E+0 4.93346E+3 0E+0 0E+0 @@ -2031,13 +2031,13 @@ SOLUTION_SPECIES -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 1.000Am+3 + 1.000Cl- = AmCl+2 - log_k 0.240 #97KN/FAN + log_k 0.240 #97KÖN/FAN delta_h 25.106 #kJ/mol # Enthalpy of formation: -758.674 #kJ/mol -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 1.000Am+3 + 2.000Cl- = AmCl2+ - log_k -0.740 #97KN/FAN + log_k -0.740 #97KÖN/FAN delta_h 40.568 #kJ/mol # Enthalpy of formation: -910.292 #kJ/mol -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 @@ -2571,7 +2571,7 @@ SOLUTION_SPECIES -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 1.000Ca+2 + 1.000F- = CaF+ - log_k 0.940 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 0.940 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h 17.238 #kJ/mol # Enthalpy of formation: -861.112 #kJ/mol -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 @@ -2685,7 +2685,7 @@ SOLUTION_SPECIES -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 1.000Cd+2 + 1.000NO3- = Cd(NO3)+ - log_k 0.460 #74FED/ROB in 82HG + log_k 0.460 #74FED/ROB in 82HÖG delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR # Enthalpy of formation: -304.527 #kJ/mol -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 @@ -5115,7 +5115,7 @@ SOLUTION_SPECIES -analytic 4.70926E-2 0E+0 9.03118E+1 0E+0 0E+0 1.000Mg+2 + 1.000F- = MgF+ - log_k 1.800 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k 1.800 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h 13.389 #kJ/mol # Enthalpy of formation: -788.961 #kJ/mol -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 @@ -5463,7 +5463,7 @@ SOLUTION_SPECIES -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 1.000Na+ + 1.000F- = NaF - log_k -0.450 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Slection de donnes thermodynamiques affrentes aux corrections de Temprature sur les principaux quilibres chimiques en milieu naturel + log_k -0.450 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel delta_h -12.552 #kJ/mol # Enthalpy of formation: -588.242 #kJ/mol -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 @@ -6531,19 +6531,19 @@ SOLUTION_SPECIES -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 1.000Pb+2 + 1.000Br- = PbBr+ - log_k 1.700 #82HG + log_k 1.700 #82HÖG delta_h 4.228 #kJ/mol # Enthalpy of formation: -116.262 #kJ/mol -analytic 2.44071E+0 0E+0 -2.20843E+2 0E+0 0E+0 1.000Pb+2 + 2.000Br- = PbBr2 - log_k 1.900 #82HG + log_k 1.900 #82HÖG delta_h 10.991 #kJ/mol # Enthalpy of formation: -230.909 #kJ/mol -analytic 3.82554E+0 0E+0 -5.74099E+2 0E+0 0E+0 1.000Pb+2 + 3.000Br- = PbBr3- - log_k 2.900 #82HG + log_k 2.900 #82HÖG delta_h 10.653 #kJ/mol # Enthalpy of formation: -352.657 #kJ/mol -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 @@ -6591,25 +6591,25 @@ SOLUTION_SPECIES -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 1.000Pb+2 + 1.000I- = PbI+ - log_k 1.980 #82HG + log_k 1.980 #82HÖG delta_h 3.874 #kJ/mol # Enthalpy of formation: -51.986 #kJ/mol -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 1.000Pb+2 + 2.000I- = PbI2 - log_k 3.150 #82HG + log_k 3.150 #82HÖG delta_h 7.106 #kJ/mol # Enthalpy of formation: -105.534 #kJ/mol -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 1.000Pb+2 + 3.000I- = PbI3- - log_k 3.810 #82HG + log_k 3.810 #82HÖG delta_h 3.163 #kJ/mol # Enthalpy of formation: -166.257 #kJ/mol -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 1.000Pb+2 + 4.000I- = PbI4-2 - log_k 3.750 #82HG + log_k 3.750 #82HÖG delta_h -15.561 #kJ/mol # Enthalpy of formation: -241.761 #kJ/mol -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 @@ -9374,7 +9374,7 @@ Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- Ag3(PO4)(s) Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- - log_k 2.010 #03BT in 76SMI/MAR + log_k 2.010 #03BÖT in 76SMI/MAR # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 @@ -10312,7 +10312,7 @@ CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O CaSn(OH)6(s) CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O - log_k -0.740 #Log K estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + log_k -0.740 #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 @@ -11411,7 +11411,7 @@ FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 Ferrosilite FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 32.710 #95TRO: CEA, N.T.SESD n 95/49, L. TROTIGNON avril 1996; Critique et slection de donnes thermodynamiques en vue de modliser les quilibres minral - solution, rapport annuel 1995 + log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/wateq4f.dat b/wateq4f.dat index e7988a5e..8461c4bb 100644 --- a/wateq4f.dat +++ b/wateq4f.dat @@ -3720,6 +3720,12 @@ SURFACE_SPECIES Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 RATES ###########