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iphreeqc/OtherDatabases/THEREDA_2020_PHRQ.dat
Darth Vader d17a0c7767 Squashed 'database/' changes from 24d2c771..9e8d773e 
9e8d773e Merge pull request #74 from mwtoews/fix-typos
dc8e003f Fix typos

git-subtree-dir: database
git-subtree-split: 9e8d773e18b9bbd8517b340061d6f509515fa019
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#########################################
# Date: 2020-10-22
# Time: 09:47:13
# Exporter-Version: V1.6[2020-08-31]
# Polythermal data: yes
#########################################
SOLUTION_MASTER_SPECIES
#
#element species alk gfw gfw_element
#
E e- 0.00 0.000000 0.000549
H H+ 0.00 1.007390 1.007940
Pu Pu+4 0.00 244.060600 244.062800
Si Si(OH)4 0.00 96.114900 28.085500
Tc TcO4- 0.00 162.904400 98.906300
C CO3-2 0.00 60.010000 12.010700
Al Al(OH)4- 0.00 95.011400 26.981539
Cl Cl- 0.00 35.454000 35.453000
Cs Cs+ 0.00 132.904903 132.905452
Na Na+ 0.00 22.989221 22.989769
Ca Ca+2 0.00 40.077000 40.078000
Sr Sr+2 0.00 87.620000 87.620000
U UO2+2 0.00 270.026600 238.028910
Np Np+4 0.00 237.046000 237.048200
Se SeO4-2 0.00 142.960000 78.960000
Th Th+4 0.00 232.035870 232.038060
Am Am+3 0.00 243.059800 243.061400
Cm Cm+3 0.00 247.068800 247.070400
Nd Nd+3 0.00 144.240000 144.242000
O H2O 0.00 18.015300 15.999400
P PO4-3 0.00 94.973000 30.973762
S SO4-2 0.00 96.064000 32.065000
Mg Mg+2 0.00 24.304000 24.305000
K K+ 0.00 39.097800 39.098300
H(1) H+ 0.00 1.007390 1.007940
Pu(4) Pu+4 0.00 244.060600 244.062800
Si(4) Si(OH)4 0.00 96.114900 28.085500
Tc(7) TcO4- 0.00 162.904400 98.906300
C(4) CO3-2 0.00 60.010000 12.010700
Al(3) Al(OH)4- 0.00 95.011400 26.981539
Cl(-1) Cl- 0.00 35.454000 35.453000
Cs(1) Cs+ 0.00 132.904903 132.905452
Na(1) Na+ 0.00 22.989221 22.989769
Ca(2) Ca+2 0.00 40.077000 40.078000
Sr(2) Sr+2 0.00 87.620000 87.620000
U(6) UO2+2 0.00 270.026600 238.028910
Np(4) Np+4 0.00 237.046000 237.048200
Se(6) SeO4-2 0.00 142.960000 78.960000
Th(4) Th+4 0.00 232.035870 232.038060
Am(3) Am+3 0.00 243.059800 243.061400
Cm(3) Cm+3 0.00 247.068800 247.070400
Nd(3) Nd+3 0.00 144.240000 144.242000
O(-2) H2O 0.00 18.015300 15.999400
P(5) PO4-3 0.00 94.973000 30.973762
S(6) SO4-2 0.00 96.064000 32.065000
Mg(2) Mg+2 0.00 24.304000 24.305000
K(1) K+ 0.00 39.097800 39.098300
O(0) O2 0.00 31.998800 15.999400
Se(4) SeO3-2 0.00 126.960000 78.960000
Np(5) NpO2+ 0.00 269.046500 237.048200
U(4) U+4 0.00 238.026720 238.028910
Tc(4) TcO(OH)2 0.00 148.920400 98.906300
SOLUTION_SPECIES
####### PrimaryMaster Species ########
e- = e-
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = 0 J mol-1, calculation mode CGHF
# DFH298 = 0 J mol-1, Definition/Convention
# S298 = 130.68 J mol-1 K-1, COX/WAG1989
H+ = H+
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = 0 J mol-1, GUI/FAN2003
# DFH298 = 0 J mol-1, GUI/FAN2003
# S298 = 0 J mol-1 K-1, GUI/FAN2003
Pu+4 = Pu+4
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -477988 J mol-1, GUI/FAN2003
# DFH298 = -539895 J mol-1, GUI/FAN2003
# S298 = -414.53709542177 J mol-1 K-1, calculation mode CGHF
Si(OH)4 = Si(OH)4
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -1309183.385335 J mol-1, calculation mode CGHF
# DFH298 = -1461723.2163 J mol-1, GUN/ARN2000
# S298 = 178.8529 J mol-1 K-1, GUN/ARN2000
TcO4- = TcO4-
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -637405.8175 J mol-1, calculation mode CGHF
# DFH298 = -729400 J mol-1, GUI/FAN2003
# S298 = 199.6 J mol-1 K-1, GUI/FAN2003
CO3-2 = CO3-2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -527899.7738 J mol-1, calculation mode CGHF
# DFH298 = -675230 J mol-1, GUI/FAN2003
# S298 = -50 J mol-1 K-1, GUI/FAN2003
# pcon description (Al(OH)4<->): Recalculated from data in [HUM/BER2002]
Al(OH)4- = Al(OH)4-
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -1305708.60805 J mol-1, calculation mode CGHF
# DFH298 = -1500845.696 J mol-1, HUM/BER2002
# S298 = 110.811 J mol-1 K-1, HUM/BER2002
Cl- = Cl-
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -131218.368925 J mol-1, calculation mode CGHF
# DFH298 = -167080 J mol-1, GUI/FAN2003
# S298 = 56.6 J mol-1 K-1, GUI/FAN2003
Cs+ = Cs+
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -291455.4115 J mol-1, calculation mode CGHF
# DFH298 = -258000 J mol-1, GRE/FUG1992
# S298 = 132.1 J mol-1 K-1, GRE/FUG1992
Na+ = Na+
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -261952.8935 J mol-1, calculation mode CGHF
# DFH298 = -240340 J mol-1, GUI/FAN2003
# S298 = 58.45 J mol-1 K-1, GUI/FAN2003
Ca+2 = Ca+2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -552806.1535 J mol-1, calculation mode CGHF
# DFH298 = -543000 J mol-1, GUI/FAN2003
# S298 = -56.2 J mol-1 K-1, GUI/FAN2003
Sr+2 = Sr+2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -563863.562 J mol-1, calculation mode CGHF
# DFH298 = -550900 J mol-1, GRE/FUG1992
# S298 = -31.5 J mol-1 K-1, GRE/FUG1992
UO2+2 = UO2+2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -952550.7132 J mol-1, calculation mode CGHF
# DFH298 = -1019000 J mol-1, GUI/FAN2003
# S298 = -98.2 J mol-1 K-1, GUI/FAN2003
Np+4 = Np+4
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -491773.6565 J mol-1, calculation mode CGHF
# DFH298 = -556022 J mol-1, GUI/FAN2003
# S298 = -426.39 J mol-1 K-1, GUI/FAN2003
SeO4-2 = SeO4-2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -439485.00165 J mol-1, calculation mode CGHF
# DFH298 = -603500 J mol-1, OLI/NOL2005
# S298 = 32.965 J mol-1 K-1, OLI/NOL2005
Th+4 = Th+4
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -704782.603 J mol-1, calculation mode CGHF
# DFH298 = -768700 J mol-1, RAN/FUG2008
# S298 = -423.1 J mol-1 K-1, RAN/FUG2008
Am+3 = Am+3
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -598697.703 J mol-1, calculation mode CGHF
# DFH298 = -616700 J mol-1, GUI/FAN2003
# S298 = -201 J mol-1 K-1, GUI/FAN2003
Cm+3 = Cm+3
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -595936.289 J mol-1, calculation mode CGHF
# DFH298 = -615000 J mol-1, FUG/OET1976
# S298 = -188 J mol-1 K-1, FUG/OET1976
Nd+3 = Nd+3
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -671698.033 J mol-1, calculation mode CGHF
# DFH298 = -696200 J mol-1, WAG/EVA1982
# S298 = -206.7 J mol-1 K-1, WAG/EVA1982
H2O = H2O
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -237140.3161 J mol-1, calculation mode CGHF
# DFH298 = -285830 J mol-1, COX/WAG1989
# S298 = 69.95 J mol-1 K-1, COX/WAG1989
PO4-3 = PO4-3
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -1025491.3104 J mol-1, calculation mode CGHF
# DFH298 = -1284400 J mol-1, GUI/FAN2003
# S298 = -220.97 J mol-1 K-1, GUI/FAN2003
SO4-2 = SO4-2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -744004.4953 J mol-1, calculation mode CGHF
# DFH298 = -909340 J mol-1, GUI/FAN2003
# S298 = 18.5 J mol-1 K-1, GUI/FAN2003
Mg+2 = Mg+2
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -455375.1315 J mol-1, calculation mode CGHF
# DFH298 = -467000 J mol-1, GUI/FAN2003
# S298 = -137 J mol-1 K-1, GUI/FAN2003
K+ = K+
log_k 0.000
# value not set in THEREDA
# ref. state data
# DFG298 = -282509.559 J mol-1, calculation mode CGHF
# DFH298 = -252140 J mol-1, GUI/FAN2003
# S298 = 101.2 J mol-1 K-1, GUI/FAN2003
####### SecondaryMaster Species ########
+2.00000000 H+ +2.00000000 e- = 1 H2
log_k -3.106
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = 17729.676491993 J mol-1, calculation mode CGHF
# DFH298 = -4098.4347717033 J mol-1, calculation mode CR
# S298 = 57.468156083528 J mol-1 K-1, calculation mode CR
-analytical_expression -52.9503 0 2400.9753 16.889231398602 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 353.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Recalculated from equation 2 at page 1 of YOU/BAT1981:
# ln(x(H2))=-48.1611+55.2845/(T/100K)+16.8893ln(T/100K)
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 52.9503 ; b = 0 ; c = 0 ; d = -2400.9753 ; e = 0 ; f = -7.3349
# LOGKT value reference: YOU/BAT1981
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0
+2.00000000 H2O -4.00000000 H+ -4.00000000 e- = 1 O2
log_k -85.981
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CF
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Moog
# ref. state data
# DFG298 = 0 J mol-1, calculation mode CGHF
# DFH298 = 0 J mol-1, Definition/Convention
# S298 = 205.152 J mol-1 K-1, COX/WAG1989
-analytical_expression -44.418370085623 0 -26728.831115858 19.433219512746 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 6, 6, 6
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -44.418370085623 ; b = 0 ; c = 0 ; d = -26728.831115858 ; e = 0 ; f = 8.43974
# Editor: Moog
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 571660 -326.612 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 97379.367799999 -326.612 0 0 0 0
-1.00000000 H2O +1.00000000 SeO4-2 +2.00000000 H+ +2.00000000 e- = 1 SeO3-2
log_k 28.039
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CF
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -362392.37305 J mol-1, calculation mode CGHF
# DFH298 = -507160 J mol-1, OLI/NOL2005
# S298 = -5.055 J mol-1 K-1, OLI/NOL2005
-analytical_expression -5.1580405926442 0 9897.6922724066 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 6, 6, 6
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -5.1580405926442 ; b = 0 ; c = 0 ; d = 9897.6922724066 ; e = 0 ; f = 0
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -189490 98.75 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -391834.68555 98.75 0 0 0 0
+2.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 -1.00000000 e- = 1 NpO2+
log_k -10.212
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CF
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Marquardt
# ref. state data
# DFG298 = -907765.1256 J mol-1, calculation mode CGHF
# DFH298 = -978181 J mol-1, GUI/FAN2003
# S298 = -45.904 J mol-1 K-1, GUI/FAN2003
# pcon description (U<4+>): 4H<+>+UO2<2+>+2e<-> = 2H2O+U<4+>
-2.00000000 H2O +4.00000000 H+ +1.00000000 UO2+2 +2.00000000 e- = 1 U+4
log_k 9.038
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 4H<+>+UO2<2+>+2e<-> = 2H2O+U<4+>; original value 9.038+-0.041
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -529859.36487545 J mol-1, calculation mode CRLOGK
# DFH298 = -591200 J mol-1, GUI/FAN2003
# S298 = -416.89749832149 J mol-1 K-1, calculation mode CGHF
-1.00000000 H2O +4.00000000 H+ +1.00000000 TcO4- +3.00000000 e- = 1 TcO(OH)2
log_k 29.429
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: RAR/RAN1999
# Editor: Marquardt
# ref. state data
# DFG298 = -568247.47032792 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
####### Product Species ########
+1.00000000 Am+3 +2.00000000 Cl- = 1 AmCl2+
log_k -0.740
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# data description: value calculated from a selected standard potential by NEA
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -856910.48974712 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +2.00000000 H2O -2.00000000 H+ = 1 Am(OH)2+
log_k -15.100
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -986786.90053312 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +1.00000000 H2O -1.00000000 H+ = 1 Am(OH)+2
log_k -7.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -794740.11647738 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ = 1 Am(OH)3
log_k -26.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1160567.9500899 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +1.00000000 SO4-2 = 1 Am(SO4)+
log_k 3.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1361538.737002 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +2.00000000 SO4-2 = 1 Am(SO4)2-
log_k 3.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2107826.4491144 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 Cl- +1.00000000 Cm+3 = 1 CmCl2+
log_k -0.740
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -854149.07574712 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cl- +1.00000000 Cm+3 = 1 CmCl+2
log_k 0.240
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -728524.58801242 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cm+3 +2.00000000 H2O -2.00000000 H+ = 1 Cm(OH)2+
log_k -15.100
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -984025.48653312 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cm+3 +1.00000000 H2O -1.00000000 H+ = 1 Cm(OH)+2
log_k -7.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -791978.70247738 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ = 1 Cm(OH)3
log_k -26.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1157806.5360899 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cm+3 +1.00000000 SO4-2 = 1 Cm(SO4)+
log_k 3.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1358777.323002 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cm+3 +2.00000000 SO4-2 = 1 Cm(SO4)2-
log_k 3.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2105065.0351144 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 SO4-2 +1.00000000 U+4 = 1 U(SO4)+2
log_k 9.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 4, 2, 2
# data description: assumed to be identical with value für the corresponding Np(IV) species; for THEREDA selected from
# reason of consistency with Pitzer parameters of [RAI/RAO1999]
# LOGK298 value reference: RAI/RAO1999
# Editor: Richter
# ref. state data
# DFG298 = -1325236.2384537 J mol-1, calculation mode CRLOGK
# DFH298 = -1492540 J mol-1, calculation mode CR
# S298 = -199.26177304276 J mol-1 K-1, calculation mode CR
+2.00000000 SO4-2 +1.00000000 U+4 = 1 U(SO4)2
log_k 11.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 4, 2, 2
# data description: assumed to be identical with value für the corresponding Np(IV) species; for THEREDA selected from
# reason of consistency with Pitzer parameters of [RAI/RAO1999]
# LOGK298 value reference: RAI/RAO1999
# Editor: Richter
# ref. state data
# DFG298 = -2084652.4472372 J mol-1, calculation mode CRLOGK
# DFH298 = -2377180 J mol-1, calculation mode CR
# S298 = -46.226488965761 J mol-1 K-1, calculation mode CR
# pcon description (H2PO4<->): original equation: H<+>+HPO4<2->=H2PO4<->, original value 7.212+-0.013
+2.00000000 H+ +1.00000000 PO4-3 = 1 H2PO4-
log_k 19.562
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: H<+>+HPO4<2->=H2PO4<->, original value 7.212+-0.013
# LOGK298 value reference: GUI/FAN2003
# Editor: Scharge
# ref. state data
# DFG298 = -1137152.3909 J mol-1, calculation mode CGHF
# DFH298 = -1302600 J mol-1, GUI/FAN2003
# S298 = 92.5 J mol-1 K-1, GUI/FAN2003
+1.00000000 Am+3 +1.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ = 1 Ca(Am(OH)3)+2
log_k -26.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1712803.2993868 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (UO2(PO4)<->): currently no Pitzer parameters available but species nevertheless necessary for modelling
+1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(PO4)-
log_k 13.230
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: no Pitzer parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2053559.4196691 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
# pcon description (UO2[SiO(OH)3]<+>): currently no Pitzer parameters available but species nevertheless necessary for modelling
-1.00000000 H+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 = 1 UO2(SiO(OH)3)+
log_k -1.840
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: no Pitzer parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2251231.3011981 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (H3PO4<0>): original equation: H<+>+H2PO4<->=H3PO4<0>, original value 8480+-600
+3.00000000 H+ +1.00000000 PO4-3 = 1 H3PO4
log_k 21.702
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: H<+>+H2PO4<->=H3PO4<0>, original value 2.140+-0.030
# LOGK298 value reference: GUI/FAN2003
# Editor: Scharge
# ref. state data
# DFG298 = -1149367.238555 J mol-1, calculation mode CRLOGK
# DFH298 = -1294120 J mol-1, calculation mode CR
# S298 = 161.91035944108 J mol-1 K-1, calculation mode CR
+2.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)2-
log_k 12.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1725369.5787989 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)3-3
log_k 15.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2265256.2408638 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)4-5
log_k 13.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: NEC/FAN1998
# Editor: Marquardt
# ref. state data
# DFG298 = -2781739.9306019 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +1.00000000 CO3-2 = 1 Am(CO3)+
log_k 8.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1172261.8130473 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +2.00000000 CO3-2 = 1 Am(CO3)2-
log_k 12.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1728130.9927989 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +3.00000000 CO3-2 = 1 Am(CO3)3-3
log_k 15.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2268017.6548638 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 = 1 Th(OH)4
log_k -17.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: RAN/FUG2008
# Editor: Marquardt
# ref. state data
# DFG298 = -1554023.936062 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 CO3-2 +3.00000000 H2O -3.00000000 H+ +1.00000000 Th+4 = 1 Th(OH)3(CO3)-
log_k -1.720
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 3
# data description: Original reaction: ThO2(am) + H<+> + H2O + CO3<2-> = Th(OH)3(CO3)<-> logK = 6.78; FEL/RAI1997
# Simplified chemical model according to FEL/RAI1997 or Th(OH)4(am) + CO3<2-> = Th(OH)3(CO3)<-> +
# OH<->; log K = -7.22, MAR/GAO2014
# LOGK298 value reference: MAR/GAO2014
# Editor: Marquardt
# ref. state data
# DFG298 = -1934285.4928068 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 H2O -4.00000000 H+ +1.00000000 U+4 = 1 U(OH)4
log_k -10.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: original equation: 4OH<->+U<4+> = U(OH)4<0>; original value 46.000+-1.400; necessary for a wide pH
# range to describe the solubility; questionable whether the based measured metal concentrations
# (<10E-8M) come from mononuclear species
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1421340.2089663 J mol-1, calculation mode CRLOGK
# DFH298 = -1624637.9605663 J mol-1, calculation mode CGHF
# S298 = 40 J mol-1 K-1, GUI/FAN2003
+1.00000000 Pu+4 +1.00000000 SO4-2 = 1 Pu(SO4)+2
log_k 6.874
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Original reaction: HSO4<-> + Pu<4+> --> H<+> + Pu(SO4)<2+>; logK=4.91 (GUI/FAN2003); Recalculated
# considering: H+ + SO4-2 = HSO4- logK = 1.9641 [THEREDA]
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1261230.1470247 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)2(CO3)2-2
log_k 18.240
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: Simplified chemical model according to RAI/HES1999 Original reaction: Pu<4+> + 2 CO2<2-> + 2 OH<-> =
# Pu(OH)2(CO3)2<2->; log K = 44.76; RAI/HES1999
# LOGK298 value reference: RAI/HES1999a
# Editor: Marquardt
# ref. state data
# DFG298 = -2112182.866444 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 H2O -3.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)3+
log_k -2.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1176280.4516289 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 H2O -4.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)4
log_k -8.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1378030.9071372 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H2O -2.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)2+2
log_k 0.600
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -955693.45741855 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 H2O -1.00000000 H+ +1.00000000 U+4 = 1 U(OH)+3
log_k -0.540
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -763917.33827875 J mol-1, calculation mode CRLOGK
# DFH298 = -830119.61101049 J mol-1, calculation mode CR
# S298 = -199.94749832149 J mol-1 K-1, calculation mode CR
+1.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)
log_k 9.940
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1537188.4247873 J mol-1, calculation mode CRLOGK
# DFH298 = -1689230 J mol-1, calculation mode CR
# S298 = 58.86982910505 J mol-1 K-1, calculation mode CR
# pcon description (Np(CO3)5<6->): LOGK298 (original reaction): -1.070
+5.00000000 CO3-2 +1.00000000 Np+4 = 1 Np(CO3)5-6
log_k 35.610
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -3334535.902221 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Np(OH)4<0>): LOGK298 = 47.7 for the original reaction
+4.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)4
log_k -8.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 2
# LOGK298 value reference: NEC/KIM2001
# Editor: Marquardt
# ref. state data
# DFG298 = -1392958.1720434 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Np(OH)2(CO3)2<2->): LOGK295 = -4.44 for the original reaction
+2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)2(CO3)2-2
log_k 16.950
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: RAI/HES1999
# Editor: Marquardt
# ref. state data
# DFG298 = -2118605.1487241 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (NpCl<3+>): Pitzer parameters are not available or this species. However, the lack of these ion interaction
# parameters has no effect on calculations performed under repository-relevant pH conditions
# (near-neutral to alkaline)
+1.00000000 Cl- +1.00000000 Np+4 = 1 NpCl+3
log_k 1.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -631554.08847138 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 H2O -1.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)+3
log_k 0.550
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -732053.39571701 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Np(OH)3<+>): LOGK298 = 39.2 for the original reaction
+3.00000000 H2O -3.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)3+
log_k -2.800
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 3, 2
# data description: Estimated value from correlations and with electrostatic model by NEC/KIM2000
# LOGK298 value reference: NEC/KIM2001
# Editor: Marquardt
# ref. state data
# DFG298 = -1187212.0871134 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H2O -2.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)2+2
log_k 0.350
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -968052.10341082 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)2-2
log_k 16.610
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2103160.8389336 J mol-1, calculation mode CRLOGK
# DFH298 = -2350960 J mol-1, calculation mode CR
# S298 = 181.84515882375 J mol-1 K-1, calculation mode CR
+1.00000000 Am+3 +1.00000000 Cl- = 1 AmCl+2
log_k 0.240
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# data description: value calculated from a selected standard potential by NEA
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -731286.00201242 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +4.00000000 H2O -4.00000000 H+ = 1 Am(OH)4-
log_k -40.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 3
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1314941.6567416 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +2.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ = 1 Ca2(Am(OH)4)+3
log_k -37.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -2440532.1108498 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 Ca+2 +1.00000000 Cm+3 +4.00000000 H2O -4.00000000 H+ = 1 Ca2(Cm(OH)4)+3
log_k -37.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -2437770.6968498 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Am+3 +3.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ = 1 Ca3(Am(OH)6)+3
log_k -60.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -3333479.9088232 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 Ca+2 +1.00000000 Cm+3 +6.00000000 H2O -6.00000000 H+ = 1 Ca3(Cm(OH)6)+3
log_k -60.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -3330718.4948232 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Ca+2 +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ = 1 Ca(Cm(OH)3)+2
log_k -26.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1710041.8853868 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)3-4
log_k 21.840
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2660913.6725553 J mol-1, calculation mode CRLOGK
# DFH298 = -3083890 J mol-1, calculation mode CR
# S298 = 38.445943384991 J mol-1 K-1, calculation mode CR
+1.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)-
log_k 4.962
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1463988.2039574 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)3-5
log_k 5.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Original equation: NpO2(CO3)2<3-> + CO2<2-> = NpO2(CO3)3<5-> log K = -1.034 +- 0.110
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2522858.6781701 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)2-3
log_k 6.534
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Original equation: NpO2CO3<-> + CO2<2-> = NpO2(CO3)2<3-> log K = 1.572 +- 0.083
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2000861.01983 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (UO2(HPO4)<0>): currently no Pitzer parameters available but species nevertheless necessary for modelling
+1.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(HPO4)
log_k 19.590
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: original equation: HPO4<2-> + UO2<2+> = UO2(HPO4)<0>, original value 7.240+-0.260; no Pitzer
# parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2089862.5669857 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
# pcon description (UO2(H3PO4)<2+>): currently no Pitzer parameters available but species nevertheless necessary for modelling
+3.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H3PO4)+2
log_k 22.462
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: original equation: H3PO4<0> + UO2<2+> = UO2H3PO4<2+>, original value 0.760+-0.150; no Pitzer
# parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2106256.0636985 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+4.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)2
log_k 43.044
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: original equation: 2H3PO4<0> + UO2<2+> = 2H+ + UO2(H2PO4)2<0>, original value 0.640+-0.110; no
# Pitzer parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3249230.2951789 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+1.00000000 Pu+4 +2.00000000 SO4-2 = 1 Pu(SO4)2
log_k 11.110
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: 2 HSO4<-> + Pu<4+> = 2 H<+> + Pu(SO4)2<0>; log K = 7.180 +- 0.320; (GUI/FAN2003); Recalculated
# considering: H+ + SO4-2 = HSO4- logK = 1.9641 [Thereda]
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2029413.3375635 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 CO3-2 +1.00000000 Pu+4 = 1 Pu(CO3)4-4
log_k 37.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2800784.650344 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+5.00000000 CO3-2 +1.00000000 Pu+4 = 1 Pu(CO3)5-6
log_k 35.650
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -3320978.5674023 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (PuCl<3+>): No Pitzer parameters have been selected, because there are no experimental data available.The lack
# of these ion interaction parameters has no effect on calculations performed under
# repository-relevant pH conditions (near-neutral to alkaline).
+1.00000000 Cl- +1.00000000 Pu+4 = 1 PuCl+3
log_k 1.800
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -619480.84458065 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (NpO2(CO3)2(OH)<4->): No Pitzer parameters available, but species important for modelling at high pH values and high CO2
# partial pressures
+2.00000000 CO3-2 +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(CO3)2(OH)-4
log_k -5.306
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: original reaction: NpO2(CO3)3<5-> + OH<-> = NpO2(CO3)2OH<4-> + CO3<2->, logK298 = 3.195 +- 1.164
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2170418.1182839 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(OH)
log_k -11.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1080404.5667506 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H2O -2.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(OH)2-
log_k -23.600
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1247335.9658703 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H2O -2.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)2
log_k -12.150
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1357478.6347243 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 H2O -3.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)3-
log_k -20.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: ALT/YAL2017
# Editor: Richter
# ref. state data
# DFG298 = -1545815.19146 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 H2O -4.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)4-2
log_k -31.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 3
# data description: in [ALT/BRE2004] with -31.92+-0.33; from solubility data [NEC/ALT2003a] (contribution to proceeding,
# value of logK only at the resp. poster), for consistency reasons different from the value of
# [GUI/FAN2003] (-32.40+-0.68)
# LOGK298 value reference: ALT/YAL2017
# Editor: Richter
# ref. state data
# DFG298 = -1719025.4368137 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 SO4-2 +1.00000000 UO2+2 = 1 UO2(SO4)
log_k 3.150
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1714535.5408974 J mol-1, calculation mode CRLOGK
# DFH298 = -1908840 J mol-1, calculation mode CR
# S298 = 46.009578306722 J mol-1 K-1, calculation mode CR
+2.00000000 SO4-2 +1.00000000 UO2+2 = 1 UO2(SO4)2-2
log_k 4.140
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2464190.997808 J mol-1, calculation mode CRLOGK
# DFH298 = -2802580 J mol-1, calculation mode CR
# S298 = 135.78563000588 J mol-1 K-1, calculation mode CR
+1.00000000 H2O -1.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)+
log_k -5.250
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1159723.8086377 J mol-1, calculation mode CRLOGK
# DFH298 = -1261371.4918377 J mol-1, calculation mode CGHF
# S298 = 17 J mol-1 K-1, GUI/FAN2003
+1.00000000 H2O -1.00000000 H+ +1.00000000 TcO(OH)2 = 1 TcO(OH)3-
log_k -10.520
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: YAL2015
# Editor: Marquardt
# ref. state data
# DFG298 = -745339.18426265 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H2O -2.00000000 H+ +2.00000000 UO2+2 = 1 (UO2)2(OH)2+2
log_k -5.620
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2347302.8623862 J mol-1, calculation mode CRLOGK
# DFH298 = -2572065.0287862 J mol-1, calculation mode CGHF
# S298 = -38 J mol-1 K-1, GUI/FAN2003
+4.00000000 H2O -4.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)4+2
log_k -11.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3738287.7038321 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+5.00000000 H2O -5.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)5+
log_k -15.550
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3954593.6665192 J mol-1, calculation mode CRLOGK
# DFH298 = -4389086.4689192 J mol-1, calculation mode CGHF
# S298 = 83 J mol-1 K-1, GUI/FAN2003
+7.00000000 H2O -7.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)7-
log_k -32.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -4333835.3989044 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+7.00000000 H2O -7.00000000 H+ +4.00000000 UO2+2 = 1 (UO2)4(OH)7+
log_k -21.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -5345178.9450229 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ +1.00000000 Nd+3 = 1 Ca2(Nd(OH)4)+3
log_k -37.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -2513532.4408498 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ +1.00000000 Nd+3 = 1 Ca3(Nd(OH)6)+3
log_k -60.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -3406480.2388232 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 = 1 Ca(Nd(OH)3)+2
log_k -26.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1785803.6293868 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 Cl- +1.00000000 Nd+3 = 1 NdCl2+
log_k -0.740
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -929910.81974712 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Cl- +1.00000000 Nd+3 = 1 NdCl+2
log_k 0.240
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -804286.33201242 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+5.00000000 CO3-2 +1.00000000 Th+4 = 1 Th(CO3)5-6
log_k 29.100
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 4
# data description: Simplified chemical model according to FEL/RAI1997 ThO2(am) + 4H<+> + 5CO3<2-> = Th(CO3)5<6-> +
# 2H2O; log K = 37.6; FEL/RAI1997 or Th(OH)4(am) + 5CO3<2-> = Th(CO§)5<6-> + 4 OH<->; log K = -18.4;
# MAR/GAO2014
# LOGK298 value reference: FEL/RAI1997
# Editor: Marquardt
# ref. state data
# DFG298 = -3510385.4950997 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)+
log_k 22.822
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: original equation: H3PO4<0>+UO2<2+>=H<+>+UO2H2PO4<+>, original value 1.120+-0.060; no Pitzer
# parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2108310.9588296 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+1.00000000 H2O -1.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)+3
log_k 0.600
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -718553.14131855 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+5.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)(H3PO4)+
log_k 45.054
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: original reaction: 2H3PO4<0> + UO2<2+> = H<+> + UO2(H2PO4)(H3PO4)<+>, original value 1.650+-0.110;
# no Pitzer parameters available, but species is necessary and important for modeling
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3260703.459661 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+4.00000000 CO3-2 +1.00000000 U+4 = 1 U(CO3)4-4
log_k 35.120
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: U(CO3)5<6-> = U(CO3)4<4-> + CO3<2->; original value 1.120+-0.250
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2841924.8962013 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+5.00000000 CO3-2 +1.00000000 U+4 = 1 U(CO3)5-6
log_k 32.350
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 4
# data description: value chosen by [NEC/FAN2001] (also in THEREDA) by reason of consistency with correspondent Pitzer
# parameters (and not the value of [GUI/FAN2003]), original reaction UO2(am)+5CO3<2->+4H<+> =
# U(CO3)5<6->+2H2O, logK=33.8
# LOGK298 value reference: RAI/FEL1998
# Editor: Richter
# ref. state data
# DFG298 = -3354013.3935757 J mol-1, calculation mode CRLOGK
# DFH298 = -3987350 J mol-1, calculation mode CR
# S298 = -114.64213151824 J mol-1 K-1, calculation mode CR
+2.00000000 H2O -2.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)2+
log_k -15.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1056362.4053146 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 H2O -1.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)+2
log_k -7.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -866598.8380712 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)3
log_k -26.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1233568.2800899 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+4.00000000 H2O -4.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)4-
log_k -40.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1387941.9867416 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 U+4 = 1 U(OH)2(CO3)2-2
log_k 14.360
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 2
# data description: original reaction: UO2(am) + 2 HCO3<-> = U(OH)2(CO3)2<2-> logK=-4.8; no other data for ternary
# complexes available, therefore data entry despite of deficiencies in [RAI/FEL1998]; uncertainty
# estimated by [NEC/FAN2001]
# LOGK298 value reference: NEC/FAN2001
# Editor: Richter
# ref. state data
# DFG298 = -2141907.0282394 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+2.00000000 H2O -2.00000000 H+ +1.00000000 U+4 = 1 U(OH)2+2
log_k -1.100
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 3, 2
# data description: original reaction U<4+> + 2OH<-> = U(OH)2<2+>, original value logK=26.9+-1
# LOGK298 value reference: NEC/FAN2001
# Editor: Richter
# ref. state data
# DFG298 = -997861.15084144 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 H2O -3.00000000 H+ +1.00000000 U+4 = 1 U(OH)3+
log_k -4.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients; original reaction U<4+> + 3OH<-> = U(OH)3<+>, original
# value logK=37.3+-1
# LOGK298 value reference: NEC/FAN2001
# Editor: Richter
# ref. state data
# DFG298 = -1214452.5156301 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+3.00000000 Ca+2 +5.00000000 H2O -5.00000000 H+ +1.00000000 NpO2+ = 1 Ca3(NpO2(OH)5)+2
log_k -54.790
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/ALT2016
# Editor: Cevirim
# ref. state data
# DFG298 = -3439141.5437259 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+1.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ +1.00000000 NpO2+ = 1 Ca(NpO2(OH)2)+
log_k -20.740
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/ALT2016
# Editor: Cevirim
# ref. state data
# DFG298 = -1816467.1195787 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+1.00000000 Cl- +1.00000000 NpO2+ = 1 NpO2Cl
log_k -1.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/ALT2016
# Editor: Cevirim
# ref. state data
# DFG298 = -1030992.2356817 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
+1.00000000 H+ +1.00000000 PO4-3 = 1 HPO4-2
log_k 12.350
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Masterspezies in NEA-TDB
# LOGK298 value reference: GUI/FAN2003
# Editor: Scharge
# ref. state data
# DFG298 = -1095985.4909 J mol-1, calculation mode CGHF
# DFH298 = -1299000 J mol-1, GUI/FAN2003
# S298 = -33.5 J mol-1 K-1, GUI/FAN2003
+1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ = 1 Al+3
log_k 22.879
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -487741.47328959 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -28.8659 0 10341.6 6.8940894364552 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Recalculated from data in [HUM/BER2002]
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -28.8659 ; b = 0 ; c = 0 ; d = 10341.6 ; e = 0 ; f = 2.994065
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -197988.55430808 552.63381002954 -57.320975560301 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -555135.89795808 552.63381002954 -57.320975560301 0 0 0
+1.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)+
log_k 8.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model!
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1169500.3990474 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Ca4[Th(OH)8]<4+>): LOGK298 (original reaction) : 48.5
+4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Th+4 = 1 Ca4(Th(OH)8)+4
log_k -63.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/NEC2010
# Editor: Marquardt
# ref. state data
# DFG298 = -4450669.0768366 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Ca4[Pu(OH)8]<4+>): LOGK298 (original reaction): 55.0
+4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Pu+4 = 1 Ca4(Pu(OH)8)+4
log_k -57.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS
# contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and
# characterized by EXAFS measurements
# LOGK298 value reference: FEL/NEC2010
# Editor: Marquardt
# ref. state data
# DFG298 = -4260976.7470376 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Ca4[Np(OH)8]<4+>): LOGK298 (original reaction): 55.1
+4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Np+4 = 1 Ca4(Np(OH)8)+4
log_k -56.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/NEC2010
# Editor: Marquardt
# ref. state data
# DFG298 = -4275333.2077407 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-2.00000000 H+ +1.00000000 Si(OH)4 = 1 SiO2(OH)2-2
log_k -23.140
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1177099.5245839 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -10.0006 0 -3917.5 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -10.0006 ; b = 0 ; c = 0 ; d = -3917.5 ; e = 0 ; f = 0
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75000.015616722 191.46015473557 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1234183.3697183 191.46015473557 0 0 0 0
-1.00000000 H+ +1.00000000 Si(OH)4 = 1 SiO(OH)3-
log_k -9.810
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1253187.5492019 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -5.3251 0 -1337.17 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -5.3251 ; b = 0 ; c = 0 ; d = -1337.17 ; e = 0 ; f = 0
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 25599.941514285 101.94833009843 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1283583.4438207 101.94833009843 0 0 0 0
# pcon description (Al(OH)3<0>): Recalculated to THEREDA basic species Al(OH)4<->
+1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ = 1 Al(OH)3
log_k 6.447
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1105365.8720232 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -74.3979 0 5207.15 25.61379000546 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: Recalculated from data in [HUM/BER2002]
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -74.3979 ; b = 0 ; c = 0 ; d = 5207.15 ; e = 0 ; f = 11.12392766
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -99690.193061548 1424.3378843271 -212.9661131383 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1168258.4850115 1424.3378843271 -212.9661131383 0 0 0
+1.00000000 Ca+2 -2.00000000 H+ +1.00000000 Si(OH)4 = 1 CaSiO2(OH)2
log_k -18.540
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1756162.4395818 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 0 0 -5527.701 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -5527.701 ; e = 0 ; f = 0
# LOGKT value reference: JAC2009
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 105827.09925324 0 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1756162.4395818 0 0 0 0 0
+1.00000000 Ca+2 -1.00000000 H+ +1.00000000 Si(OH)4 = 1 CaSiO(OH)3+
log_k -8.610
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1812843.5331964 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -3.9024 0 -1403.5586 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -3.9024 ; b = 0 ; c = 0 ; d = -1403.5586 ; e = 0 ; f = 0
# LOGKT value reference: JAC2009
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 26870.942417099 74.71092812832 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1835118.5964179 74.71092812832 0 0 0 0
-2.00000000 H+ +1.00000000 Mg+2 +1.00000000 Si(OH)4 = 1 MgSiO2(OH)2
log_k -17.440
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1665010.2638158 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 0 0 -5199.736 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -5199.736 ; e = 0 ; f = 0
# LOGKT value reference: JAC2009
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 99548.253019229 0 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1665010.2638158 0 0 0 0 0
# pcon description (Al(OH)2<+>): Recalculated to THEREDA basic species Al(OH)4<->
+1.00000000 Al(OH)4- -2.00000000 H2O +2.00000000 H+ = 1 Al(OH)2+
log_k 12.285
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -901551.24848466 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -69.227 0 7299.6 23.047290299741 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Recalculated from data in [HUM/BER2002]
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -69.227 ; b = 0 ; c = 0 ; d = 7299.6 ; e = 0 ; f = 10.009311
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -139749.8695586 1325.3416926864 -191.6269256701 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -971177.8454086 1325.3416926864 -191.6269256701 0 0 0
# pcon description (Al(OH)<2+>): Recalculated to THEREDA basic species Al(OH)4<->
+1.00000000 Al(OH)4- -3.00000000 H2O +3.00000000 H+ = 1 Al(OH)+2
log_k 17.922
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -696585.43118008 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -69.5962 0 9721.324 22.19190066096 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Recalculated from data in [HUM/BER2002]
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -69.5962 ; b = 0 ; c = 0 ; d = 9721.324 ; e = 0 ; f = 9.63782
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -186113.45292028 1332.4099775021 -184.51477996456 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -780401.11267028 1332.4099775021 -184.51477996456 0 0 0
-1.00000000 H+ +1.00000000 Mg+2 +1.00000000 Si(OH)4 = 1 MgSiO(OH)3+
log_k -8.310
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1717125.6364734 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -4.4029 0 -1164.8523 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -4.4029 ; b = 0 ; c = 0 ; d = -1164.8523 ; e = 0 ; f = 0
# LOGKT value reference: JAC2009
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 22300.942103682 84.292933952486 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1742257.5747313 84.292933952486 0 0 0 0
+1.00000000 Al(OH)4- -4.00000000 H2O +3.00000000 H+ +1.00000000 Si(OH)4 = 1 AlSiO(OH)3+2
log_k 20.469
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1783167.1436091 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 38.8404324 0 7805.918168 -18.005272299872 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 273.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 38.8404324 ; b = 0 ; c = 0 ; d = 7805.918168 ; e = 0 ; f = -7.819590405
# LOGKT value reference: MAT/LOT2007
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -149443.26343404 -743.5949040358 149.70501659001 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1815773.992419 -743.5949040358 149.70501659001 0 0 0
+1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 Si(OH)4 = 1 Al(OH)6SiO-
log_k 3.600
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -2398300.6285963 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 0 0 1073.34 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 4, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = 1073.34 ; e = 0 ; f = 0
# LOGKT value reference: MAT/LOT2007
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -20548.951311309 0 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2398300.6285963 0 0 0 0 0
+1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ +1.00000000 SO4-2 = 1 AlSO4+
log_k 26.779
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1254006.8540738 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -88.6135 0 12390.215 29.839299991122 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -88.6135 ; b = 0 ; c = 0 ; d = 12390.215 ; e = 0 ; f = 12.95904333
# LOGKT value reference: MAT/LOT2007
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -237209.01556976 1696.4936525469 -248.09915816918 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1338360.8545198 1696.4936525469 -248.09915816918 0 0 0
+1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ +2.00000000 SO4-2 = 1 Al(SO4)2-
log_k 28.780
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -2009436.6348054 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -158.2422 0 15847.288 54.101499993809 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -158.2422 ; b = 0 ; c = 0 ; d = 15847.288 ; e = 0 ; f = 23.49598291
# LOGKT value reference: MAT/LOT2007
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -303394.21760885 3029.5258382194 -449.82746271352 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2148550.5518589 3029.5258382194 -449.82746271352 0 0 0
+2.00000000 H+ +1.00000000 SeO3-2 = 1 H2SeO3
log_k 11.240
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Recalculated from original equation: H2SeO3<0> + H2O(l) <=> HSeO3<-> + H<+> pKs1 = 2.70 ± 0.06 and
# HSeO3<-> + H2O(l) <=> SeO3<2-> + H<+> pKs2 = 8.54 ± 0.04
# LOGK298 value reference: SEB/POT2001
# Editor: Bok
# ref. state data
# DFG298 = -426550.76547753 J mol-1, calculation mode CRLOGK
# DFH298 = -505320 J mol-1, OLI/NOL2005
# S298 = 216.30469286443 J mol-1 K-1, calculation mode CGHF
+1.00000000 H+ +1.00000000 SeO3-2 = 1 HSeO3-
log_k 8.540
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: SEB/POT2001
# Editor: Bok
# ref. state data
# DFG298 = -411139.05199405 J mol-1, calculation mode CRLOGK
# DFH298 = -512330 J mol-1, OLI/NOL2005
# S298 = 141.10189734714 J mol-1 K-1, calculation mode CGHF
# pcon description (Tc3O5<2+>): Original LOGK298: –1.50 ± 0.10
-4.00000000 H2O +2.00000000 H+ +3.00000000 TcO(OH)2 = 1 Tc3O5+2
log_k 21.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: YAL/GAO2016
# Editor: Gaona
# ref. state data
# DFG298 = -881187.26706088 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
# pcon description (Ca3TcO(OH)5<3+>): Original log K = -41.65 +- 0.30
+3.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ +1.00000000 TcO(OH)2 = 1 Ca3TcO(OH)5+3
log_k -32.850
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Original lOGK298 in YAL/GAO2016: -41.65 +- 0.30 Original reaction: TcO2 ·0.6H2O(s) + 3Ca<2+> +
# 3.4H2O ⇔ Ca3[TcO(OH)5]<3+> + 3H<+>
# LOGK298 value reference: YAL/GAO2016
# Editor: Gaona
# ref. state data
# DFG298 = -2750577.6984122 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
# pcon description (Mg3TcO(OH)5<3+>): Original LOGK298: -40.32 +- 0.5
+3.00000000 H2O -3.00000000 H+ +3.00000000 Mg+2 +1.00000000 TcO(OH)2 = 1 Mg3TcO(OH)5+3
log_k -31.520
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: YAL/GAO2016
# Editor: Gaona
# ref. state data
# DFG298 = -2465876.3283134 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
# pcon description (CO2<0>): original value 6.354+-0.020
+1.00000000 CO3-2 -1.00000000 H2O +2.00000000 H+ = 1 CO2
log_k 16.675
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: H+ + HCO3<-> = CO2(0) + H2O(l). original value 6.354+-0.020
# LOGK298 value reference: DEV/VAN2012a
# Editor: Freyer
# ref. state data
# DFG298 = -385943.6526 J mol-1, calculation mode CGHF
# DFH298 = -413253 J mol-1, DEV/VAN2012a
# S298 = 119.296 J mol-1 K-1, DEV/VAN2012a
+1.00000000 CO3-2 +1.00000000 Ca+2 = 1 Ca(CO3)
log_k 3.191
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1098921.8903 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 Ca+2 +1.00000000 SO4-2 = 1 Ca(SO4)
log_k -0.871
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1291841.4821757 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -11.252812221874 0.034822256608992 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -11.252812221874 ; b = 0.034822256608992 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 215.4333318 0 -0.666666662 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1296810.6488 215.4333318 0 -0.666666662 0 0
+1.00000000 CO3-2 +1.00000000 H+ = 1 HCO3-
log_k 10.328
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: logK298 calculated from equation 91
# LOGK298 value reference: DEV/VAN2012
# Editor: Freyer
# ref. state data
# DFG298 = -586853.07275 J mol-1, calculation mode CGHF
# DFH298 = -689928 J mol-1, DEV/VAN2012
# S298 = 98.433 J mol-1 K-1, DEV/VAN2012
+1.00000000 H+ +1.00000000 SO4-2 = 1 HSO4-
log_k 1.964
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -755315.0753 J mol-1, calculation mode CGHF
# DFH298 = -886900 J mol-1, GUI/FAN2003
# S298 = 131.7 J mol-1 K-1, GUI/FAN2003
-analytical_expression -562.44628148478 -0.24778482240618 13261.66525775 235.96196199411 0 0.00011176377448174
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -562.44628148478 ; b = -0.24778482240618 ; c = 0.00011176377448174 ; d = 13261.66525775 ; e = 0 ; f = 102.4769780331
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -253892.5093 10767.94618 -1961.905733 4.74380171 -0.0021397 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -997897.0046 10767.94618 -1961.905733 4.74380171 -0.0021397 0
+1.00000000 CO3-2 +1.00000000 Mg+2 = 1 Mg(CO3)
log_k 2.928
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -999990.5453 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
+1.00000000 H2O -1.00000000 H+ +1.00000000 Mg+2 = 1 Mg(OH)+
log_k -11.695
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -625759.39169153 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 287.0244907778 0 -23193.925579456 -96.066054038126 1274024.500343 2.756512441335E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 287.0244907778 ; b = 0 ; c = 2.756512441335E-5 ; d = -23193.925579456 ; e = 1274024.500343 ; f = -41.720957166978
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 444044.0813 -5495.03903 798.7412063 0 -0.00052773 -24391000
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -248471.3663 -5495.03903 798.7412063 0 -0.00052773 -24391000
+1.00000000 H2O -1.00000000 H+ = 1 OH-
log_k -14.001
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -157221.19901114 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 1290.0980815081 0.4403994787103 -51079.872234993 -512.89059330086 1781367.3715591 -0.00016881605518655
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 523.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 1290.0980815081 ; b = 0.4403994787103 ; c = -0.00016881605518655 ; d = -51079.872234993 ; e = 1781367.3715591 ; f = -222.74555449065
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 977916.173 -24698.7262 4264.428838 -8.43137921 0.003231957 -34104000
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 740776.173 -24698.7262 4264.428838 -8.43137921 0.003231957 -34104000
+1.00000000 Ca+2 +1.00000000 K+ +1.00000000 SO4-2 = 1 KCa(SO4)+
log_k 1.226
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1586320.2078 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 4.0219706664923 0 -833.51685726084 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 4.0219706664923 ; b = 0 ; c = 0 ; d = -833.51685726084 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 15957.55 -77 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1563362.6578 -77 0 0 0 0
+1.00000000 K+ +1.00000000 Mg+2 +1.00000000 SO4-2 = 1 KMg(SO4)+
log_k -2.540
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1467389.1858 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 15.670015583736 0 -5429.3992328382 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 15.670015583736 ; b = 0 ; c = 0 ; d = -5429.3992328382 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 103945 -300 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1377944.1858 -300 0 0 0 0
+4.00000000 H2O -4.00000000 H+ +3.00000000 Mg+2 = 1 Mg3(OH)4+2
log_k -39.388
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2089857.0865872 J mol-1, calculation mode CGHF
# DFH298 = -2252850.9662618 J mol-1, calculation mode CR
# S298 = 92.309848819027 J mol-1 K-1, calculation mode CR
-analytical_expression 66.848046206647 -0.092526218683435 -23449.368275276 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 333.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 66.848046206647 ; b = -0.092526218683435 ; c = 0 ; d = -23449.368275276 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 448934.4918 -1279.7954 0 1.7714 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1865752.1671 -1279.7954 0 1.7714 0 0
PHASES
####### Solid Phases ########
(UO2)(H2PO4)2:3H2O(cr)
1 UO2(H2PO4)2:3H2O = +3.00000000 H2O +4.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2
log_k -45.100
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 3, 1
# data description: original equation: UO2(H2PO4)2:3H2O(cr) + 2H+ = UO2<2+> + 2H3PO4<0> + 3H2O(l), original value
# logK=-1.7; not thermodynamic stable at low phosphoric acid concentration, not selected by
# [GRE/FUG1992] but given as a guideline
# LOGK298 value reference: GRE/FUG1992
# Editor: Richter
# ref. state data
# DFG298 = -3972386.9778945 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
(UO2)3(PO4)2:4H2O(cr)
1 (UO2)3(PO4)2:4H2O = +4.00000000 H2O +2.00000000 PO4-3 +3.00000000 UO2+2
log_k -49.364
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 4H2O(l)+2H3PO4<0> + 3UO2<2+> = 6H<+> + (UO2)3(PO4)2:4H2O(cr), original value
# 5.960+-0.300
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -6138967.8116143 J mol-1, calculation mode CRLOGK
# DFH298 = -6739104.4058143 J mol-1, calculation mode CGHF
# S298 = 589 J mol-1 K-1, GUI/FAN2003
(UO2)3(PO4)2:6H2O(cr)
1 (UO2)3(PO4)2:6H2O = +6.00000000 H2O +2.00000000 PO4-3 +3.00000000 UO2+2
log_k -49.910
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: original reaction: (UO2)3(PO4)2:4H2O(cr) + 2H2O(g) = (UO2)3(PO4)2:6H2O(cr), logK <3.54!; not given
# in table 3-2 but given as guideline
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -6613024.853 J mol-1, calculation mode CGHF
# DFH298 = -7328400 J mol-1, GUI/FAN2003
# S298 = 669 J mol-1 K-1, GUI/FAN2003
# pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
Al(OH)3(am)
1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+
log_k -13.759
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1147103.1748245 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 21.76778 0 -4668.80238 -8.0289760641647 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 373.15 K
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 2, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -21.76778 ; b = 0 ; c = 0 ; d = 4668.80238 ; e = 0 ; f = 3.48694
# LOGKT value reference: LOT/MAT2008
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -89383.599594483 416.74124823009 -66.757001775258 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1157951.8915445 416.74124823009 -66.757001775258 0 0 0
Am(CO3)(OH):0.5H2O(cr)
1 Am(CO3)(OH):0.5H2O = +1.00000000 Am+3 +1.00000000 CO3-2 +1.50000000 H2O -1.00000000 H+
log_k -8.399
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: Am<3+> + CO3<2> + OH<-> + 0.5H2O(l) = AmCO3OH:0.5H2O(c). log K=22.4 (GUI/FAN2003)
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1530249.7959677 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Am(CO3)(OH)_hyd(am)
1 Am(CO3)(OH) = +1.00000000 Am+3 +1.00000000 CO3-2 +1.00000000 H2O -1.00000000 H+
log_k -6.199
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: Am<3+> + CO3<2> + OH<-> = AmCO3OH(am.hyd). log K=20.2 +- 1.0 (GUI/FAN2003)
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1399121.9454497 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Am(OH)3(am)
1 Am(OH)3 = +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+
log_k 16.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1213652.7409775 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Am(OH)3(cr)
# 1 Am(OH)3 = +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+
# log_k 15.600
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1221073.1956177 J mol-1, calculation mode CRLOGK
# DFH298 = -1353197.7718177 J mol-1, calculation mode CGHF
# S298 = 116 J mol-1 K-1, GUI/FAN2003
#
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Am2(CO3)3_hyd(am)
# 1 Am2(CO3)3 = +2.00000000 Am+3 +3.00000000 CO3-2
# log_k -33.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2971743.3312327 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
Anhydrite
1 Ca(SO4) = +1.00000000 Ca+2 +1.00000000 SO4-2
log_k -4.420
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1322039.7857266 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 4186.2045612032 2.4753381957423 -85377.753615908 -1829.2159544891 0 -0.0013050746205522
# datatype: LOGKT, si unit: -
# temperature range min - max: 293.15 - 383.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -4186.2045612032 ; b = -2.4753381957423 ; c = 0.0013050746205522 ; d = 85377.753615908 ; e = 0 ; f = 794.41839524403
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -1634543.7531891 80144.23225363 -15209.0160536 47.389963 -0.0249854497 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2931354.4019891 80144.23225363 -15209.0160536 47.389963 -0.0249854497 0
Antarcticite
1 CaCl2:6H2O = +1.00000000 Ca+2 +2.00000000 Cl- +6.00000000 H2O
log_k 4.234
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2213919.7097537 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 21565.815042035 6.3472651968667 -852743.80860219 -8422.9789266486 35200339.990187 -0.0016623640498777
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 300.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -21565.815042035 ; b = -6.3472651968667 ; c = 0.0016623640498777 ; d = 852743.80860219 ; e = -35200339.990187 ; f = 3658.0532690309
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -16325646.979329 412874.15944407 -70032.85828562 121.51740047 -0.0318257 673905009.25962
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -18563731.767279 412874.15944407 -70032.85828562 121.51740047 -0.0318257 673905009.25962
Aragonite
1 Ca(CO3) = +1.00000000 CO3-2 +1.00000000 Ca+2
log_k -8.289
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1128018.1403 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Arcanite
1 K2(SO4) = +2.00000000 K+ +1.00000000 SO4-2
log_k -1.776
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1319162.4711677 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 36.130960379036 -0.078536628200605 -5636.9008583774 0 0 4.9663408734635E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 423.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -36.130960379036 ; b = 0.078536628200605 ; c = -4.9663408734635E-5 ; d = 5636.9008583774 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -107917.5862 691.7215912 0 -1.503571476 0.0009507982006 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1416941.1995 691.7215912 0 -1.503571476 0.0009507982006 0
Autunite
1 Ca((UO2)2(PO4)2):3H2O = +1.00000000 Ca+2 +3.00000000 H2O +2.00000000 PO4-3 +2.00000000 UO2+2
log_k -48.360
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 4, 1, 4
# data description: transition reaction UO2<2+>+H2O+Ca[(UO2)2(PO4)2]:3H2O to (UO2)3(PO4)2:4H20+Ca<2+>; based on standard
# state Gibbs free energies of formation from [GOR/SHV2009 ] and from [COX/WAG1989] results a DRG is
# -5.72 kJ/mol corresponding to a log K=1.00
# LOGK298 value reference: GOR/SHV2009
# Editor: Richter
# ref. state data
# DFG298 = -5496352.0616153 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Becquerelite
1 Ca(UO2)6O4(OH)6:8H2O = +1.00000000 Ca+2 +18.00000000 H2O -14.00000000 H+ +6.00000000 UO2+2
log_k 40.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -10305460.420248 J mol-1, calculation mode CRLOGK
# DFH298 = -11389200 J mol-1, KUB/HEL2006
# S298 = 1222.6696385974 J mol-1 K-1, calculation mode CGHF
Bischofite
1 MgCl2:6H2O = +2.00000000 Cl- +6.00000000 H2O +1.00000000 Mg+2
log_k 4.455
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2115222.3374498 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -10206.870042584 -5.7302499827058 213942.48426712 4425.8737687173 0 0.0028201941018154
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 389.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 10206.870042584 ; b = 5.7302499827058 ; c = -0.0028201941018154 ; d = -213942.48426712 ; e = 0 ; f = -1922.1325553543
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 4095895.434 -195408.9322 36798.92745 -109.7047406 0.05399217544 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 1955241.66805 -195408.9322 36798.92745 -109.7047406 0.05399217544 0
Bloedite
1 Na2Mg(SO4)2:4H2O = +4.00000000 H2O +1.00000000 Mg+2 +2.00000000 Na+ +2.00000000 SO4-2
log_k -2.347
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3429247.3565123 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 46.522844399546 -0.08182435234206 -7296.867322744 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -46.522844399546 ; b = 0.08182435234206 ; c = 0 ; d = 7296.867322744 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -139697.3848 890.6725871 0 -1.566514441 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3555548.5583 890.6725871 0 -1.566514441 0 0
Boehmite
1 AlO(OH) = +1.00000000 Al(OH)4- -2.00000000 H2O +1.00000000 H+
log_k -15.144
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -917867.74647102 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -3.28 0 -3341.6 -0.2649999131825 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 448.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 3.28 ; b = 0 ; c = 0 ; d = 3341.6 ; e = 0 ; f = 0.115088
# LOGKT value reference: BEN/PAL2001
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -63974.486837227 -62.795163043484 -2.203344428155 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -895402.46268723 -62.795163043484 -2.203344428155 0 0 0
Boltwoodite
1 K(UO2(SiO3OH)):H2O = +1.00000000 H2O -3.00000000 H+ +1.00000000 K+ +1.00000000 Si(OH)4 +1.00000000 UO2+2
log_k 4.120
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# data description: [SHV/MAZ2011]: specification of uncertainty 0.48 (positive) and 0.30 (negative), resp.
# LOGK298 value reference: SHV/MAZ2011
# Editor: Richter
# ref. state data
# DFG298 = -2757866.8404676 J mol-1, calculation mode CRLOGK
# DFH298 = -251200 J mol-1, SHV/MAZ2011
# S298 = 9455.1437791971 J mol-1 K-1, calculation mode CGHF
Brucite
1 Mg(OH)2 = +2.00000000 H2O -2.00000000 H+ +1.00000000 Mg+2
log_k 17.120
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -831935.96600498 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -5.1907546370243 0 6651.8593374308 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 5.1907546370243 ; b = 0 ; c = 0 ; d = -6651.8593374308 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 127348.8077 -99.3761865 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -802306.956 -99.3761865 0 0 0 0
Burkeite
1 Na6(CO3)(SO4)2 = +1.00000000 CO3-2 +6.00000000 Na+ +2.00000000 SO4-2
log_k -0.766
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3591997.81577 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Ca2Al2(OH)10:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C2AH7.5
C2AH7.5
1 Ca2Al2(OH)10:2.5H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +4.50000000 H2O -2.00000000 H+
log_k 14.205
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -4703078.3060204 J mol-1, calculation mode CGHF
# DFH298 = -5284183.392 J mol-1, calculation mode CR
# S298 = 453.04399134783 J mol-1 K-1, calculation mode CR
-analytical_expression 17.808532040788 0 3827.2712229376 -6.6440475746617 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -17.808532040788 ; b = 0 ; c = 0 ; d = -3827.2712229376 ; e = 0 ; f = 2.8854731991782
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 73272.5977 340.94197349585 -55.242 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4710888.34785 340.94197349585 -55.242 0 0 0
# pcon description (Ca4Al2(OH)14:4H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH11. Thermodynamic data from hydration-dehydration
# experiments.
C4AH11
1 Ca4Al2(OH)14:4H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -6.00000000 H+
log_k 60.494
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6848743.1117824 J mol-1, calculation mode CGHF
# DFH298 = -7662809.392 J mol-1, calculation mode CR
# S298 = 776.41631723097 J mol-1 K-1, calculation mode CR
-analytical_expression 75.788335778973 0 15723.577911762 -27.493742866387 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -75.788335778973 ; b = 0 ; c = 0 ; d = -15723.577911762 ; e = 0 ; f = 11.940380813739
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 301025.80445 1450.9575920838 -228.597 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6893019.18665 1450.9575920838 -228.597 0 0 0
# pcon description (Ca4Al2(OH)14:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH13. Thermodynamic data from hydration-dehydration
# experiments.
C4AH13
1 Ca4Al2(OH)14:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -6.00000000 H+
log_k 58.760
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7332921.4769598 J mol-1, calculation mode CGHF
# DFH298 = -8268507.392 J mol-1, calculation mode CR
# S298 = 835.3494648997 J mol-1 K-1, calculation mode CR
-analytical_expression 55.32483430676 0 15044.874910155 -19.004607607664 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -55.32483430676 ; b = 0 ; c = 0 ; d = -15044.874910155 ; e = 0 ; f = 8.2535962147451
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 288032.1259 1059.1865825142 -158.014 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7380293.4974 1059.1865825142 -158.014 0 0 0
# pcon description (Ca4Al2(OH)14:12H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH19
C4AH19
1 Ca4Al2(OH)14:12H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +18.00000000 H2O -6.00000000 H+
log_k 58.561
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2015. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -8756899.2725578 J mol-1, calculation mode CGHF
# DFH298 = -10023701.392 J mol-1, calculation mode CR
# S298 = 1123.9808719028 J mol-1 K-1, calculation mode CR
-analytical_expression -11.900789201234 0 16241.743818226 6.460753550119 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 11.900789201234 ; b = 0 ; c = 0 ; d = -16241.743818226 ; e = 0 ; f = -2.8058696157535
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 310946.0217 -227.83902385293 53.718 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8780221.4982 -227.83902385293 53.718 0 0 0
# pcon description (CaAl2(OH)8:6H2O(s)): Original reaction from LOT/KUL2019, Table B2, CAH10
CAH10
1 CaAl2(OH)8:6H2O = +2.00000000 Al(OH)4- +1.00000000 Ca+2 +6.00000000 H2O
log_k -7.594
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -4630412.0852488 J mol-1, calculation mode CGHF
# DFH298 = -5294769.392 J mol-1, calculation mode CR
# S298 = 612.78867465636 J mol-1 K-1, calculation mode CR
-analytical_expression 13.654923555262 0 -2505.4783090069 -5.1912860769907 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -13.654923555262 ; b = 0 ; c = 0 ; d = 2505.4783090069 ; e = 0 ; f = 2.2545468972182
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -47967.04845 261.42169237775 -43.163 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4635032.31465 261.42169237775 -43.163 0 0 0
# pcon description ((CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, INFCN
(CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel)
1 (CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O = +1.00000000 Ca+2 -0.50000000 H2O -2.62500000 H+ +0.62500000 Na+ +1.50000000 Si(OH)4
log_k 18.761
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2454643.1841451 J mol-1, calculation mode CGHF
# DFH298 = -2645112.32445 J mol-1, calculation mode CR
# S298 = 182.38137311805 J mol-1 K-1, calculation mode CR
-analytical_expression -20.845588922046 0 6107.4873638026 7.7278155898544 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 20.845588922046 ; b = 0 ; c = 0 ; d = -6107.4873638026 ; e = 0 ; f = -3.3561476678397
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 116927.03195 -399.08602289552 64.253 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2444804.59994 -399.08602289552 64.253 0 0 0
# pcon description ((CaO)1(SiO2)1.5:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, TobH-CNASHss
(CaO)1(SiO2)1.5:2.5H2O_ss5(gel)
1 (CaO)1(SiO2)1.5:2.5H2O = +1.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.50000000 Si(OH)4
log_k 12.799
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2562094.2474659 J mol-1, calculation mode CGHF
# DFH298 = -2834499.82445 J mol-1, calculation mode CR
# S298 = 149.59621789675 J mol-1 K-1, calculation mode CR
-analytical_expression -18.816283448255 0 3362.5032383113 8.2190050886943 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 18.816283448255 ; b = 0 ; c = 0 ; d = -3362.5032383113 ; e = 0 ; f = -3.5694685567547
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 64374.67655 -360.23523994073 68.337 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2570776.7130025 -360.23523994073 68.337 0 0 0
# pcon description ((CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, INFCA
(CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel)
1 (CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O = +0.31250000 Al(OH)4- +1.00000000 Ca+2 -0.50000000 H2O -1.68750000 H+ +1.18750000 Si(OH)4
log_k 8.955
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2345809.7506415 J mol-1, calculation mode CGHF
# DFH298 = -2554815.5993562 J mol-1, calculation mode CR
# S298 = 152.36832346652 J mol-1 K-1, calculation mode CR
-analytical_expression -4.7432521219004 0 2835.0710490348 1.6930642936264 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 4.7432521219004 ; b = 0 ; c = 0 ; d = -2835.0710490348 ; e = 0 ; f = -0.73528848022939
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 54277.05755 -90.808929985088 14.077 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2342648.1480009 -90.808929985088 14.077 0 0 0
# pcon description (CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel)): Original reaction from Phreeqc version of CEMDATA18. Reaction in LOT/KUL2019, Table B2, INFCNA is
# incorrect!
CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel)
1 CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O = +0.31250000 Al(OH)4- +1.00000000 Ca+2 -0.50000000 H2O -2.37500000 H+ +0.68750000 Na+ +1.18750000 Si(OH)4
log_k 17.479
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2477247.0731698 J mol-1, calculation mode CGHF
# DFH298 = -2670282.3493562 J mol-1, calculation mode CR
# S298 = 196.28138619768 J mol-1 K-1, calculation mode CR
-analytical_expression -14.528126304054 0 5861.4794649887 4.9900715736706 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 14.528126304054 ; b = 0 ; c = 0 ; d = -5861.4794649887 ; e = 0 ; f = -2.1671605487474
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 112217.2435 -278.13904267665 41.49 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2464800.5763322 -278.13904267665 41.49 0 0 0
# pcon description ((CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, 5CA
(CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel)
1 (CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O = +0.25000000 Al(OH)4- +1.25000000 Ca+2 +0.25000000 H2O -2.25000000 H+ +1.00000000 Si(OH)4
log_k 15.891
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2295196.9214284 J mol-1, calculation mode CGHF
# DFH298 = -2494155.1403 J mol-1, calculation mode CR
# S298 = 161.44236408983 J mol-1 K-1, calculation mode CR
-analytical_expression -8.6815831484703 0 5225.7038004785 2.8473115072325 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 8.6815831484703 ; b = 0 ; c = 0 ; d = -5225.7038004785 ; e = 0 ; f = -1.2365716758507
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 100045.4031 -166.20775283041 23.674 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2285857.9051475 -166.20775283041 23.674 0 0 0
# pcon description ((CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, 5CNA
(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel)
1 (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O = +0.25000000 Al(OH)4- +1.25000000 Ca+2 +0.25000000 H2O -2.75000000 H+ +0.50000000 Na+ +1.00000000 Si(OH)4
log_k 23.241
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2384219.30971 J mol-1, calculation mode CGHF
# DFH298 = -2571562.1403 J mol-1, calculation mode CR
# S298 = 193.38056728168 J mol-1 K-1, calculation mode CR
-analytical_expression -15.799058240625 0 7769.8902686205 5.2455286000017 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 15.799058240625 ; b = 0 ; c = 0 ; d = -7769.8902686205 ; e = 0 ; f = -2.2781041256464
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 148753.5141 -302.47086529071 43.614 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2368126.2408975 -302.47086529071 43.614 0 0 0
# pcon description ((CaO)1.5(SiO2)1:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, T2C-CNASHss
(CaO)1.5(SiO2)1:2.5H2O_ss5(gel)
1 (CaO)1.5(SiO2)1:2.5H2O = +1.50000000 Ca+2 +2.00000000 H2O -3.00000000 H+ +1.00000000 Si(OH)4
log_k 25.567
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2466735.912702 J mol-1, calculation mode CGHF
# DFH298 = -2722608.2163 J mol-1, calculation mode CR
# S298 = 165.15108855265 J mol-1 K-1, calculation mode CR
-analytical_expression -18.253359549712 0 7517.238549745 7.519865873034 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 18.253359549712 ; b = 0 ; c = 0 ; d = -7517.238549745 ; e = 0 ; f = -3.2658362533112
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 143916.5306 -349.45813689496 62.524 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2468756.717185 -349.45813689496 62.524 0 0 0
# pcon description ((CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, T5C-CNASHss
(CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel)
1 (CaO)1.25(SiO2)1.25:2.5H2O = +1.25000000 Ca+2 +1.25000000 H2O -2.50000000 H+ +1.25000000 Si(OH)4
log_k 18.447
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2518616.1939659 J mol-1, calculation mode CGHF
# DFH298 = -2782753.520375 J mol-1, calculation mode CR
# S298 = 157.37906621145 J mol-1 K-1, calculation mode CR
-analytical_expression -18.53528004133 0 5220.5248430519 7.869495616699 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 18.53528004133 ; b = 0 ; c = 0 ; d = -5220.5248430519 ; e = 0 ; f = -3.4176785216942
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 99946.25265 -354.85546714998 65.431 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2523966.0660187 -354.85546714998 65.431 0 0 0
# pcon description (Mg3Al(OH)8(CO3)0.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, Mg3AlC0.5OH
CO3-Hydrotalcite
1 Mg3Al(OH)8(CO3)0.5:2.5H2O = +1.00000000 Al(OH)4- +0.50000000 CO3-2 +6.50000000 H2O -4.00000000 H+ +3.00000000 Mg+2
log_k 22.719
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -4347515.0931691 J mol-1, calculation mode CGHF
# DFH298 = -4882243.696 J mol-1, calculation mode CR
# S298 = 416.02347801127 J mol-1 K-1, calculation mode CR
-analytical_expression 30.767481818298 0 9200.1084421095 -15.723115373005 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -30.767481818298 ; b = 0 ; c = 0 ; d = -9200.1084421095 ; e = 0 ; f = 6.8284622448241
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 176134.8505 589.03934061508 -130.73 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4301061.0936 589.03934061508 -130.73 0 0 0
# pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-KSH, provisional data
(KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)
1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4
log_k 5.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -442839.35798531 J mol-1, calculation mode CGHF
# DFH298 = -490460.64326 J mol-1, calculation mode CR
# S298 = 48.019026548083 J mol-1 K-1, calculation mode CR
-analytical_expression -5.7305523333595 0 1108.8249525172 3.0356569419004 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 5.7305523333595 ; b = 0 ; c = 0 ; d = -1108.8249525172 ; e = 0 ; f = -1.3183690588186
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 21228.306 -109.71066100687 25.24 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -453005.245397 -109.71066100687 25.24 0 0 0
# pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-NaSH, provisional data
(NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)
1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4
log_k 5.410
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data. exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -433074.74840023 J mol-1, calculation mode CGHF
# DFH298 = -480865.64326 J mol-1, calculation mode CR
# S298 = 40.76015321224 J mol-1 K-1, calculation mode CR
-analytical_expression -12.609285968906 0 1575.2175031619 5.1470261025605 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 12.609285968906 ; b = 0 ; c = 0 ; d = -1575.2175031619 ; e = 0 ; f = -2.235325034554
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 30157.32925 -241.40310008517 42.795 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -433797.889397 -241.40310008517 42.795 0 0 0
# pcon description (SiO2:1H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-SH, provisional data
SiO2:1H2O_ss1(gel)
1 SiO2:1H2O = -1.00000000 H2O +1.00000000 Si(OH)4
log_k -2.600
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: provisional data
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1086883.960666 J mol-1, calculation mode CGHF
# DFH298 = -1190732.2163 J mol-1, calculation mode CR
# S298 = 108.90924389059 J mol-1 K-1, calculation mode CR
-analytical_expression -0.00033448954638817 0 -775.09027194174 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 0.00033448954638817 ; b = 0 ; c = 0 ; d = 775.09027194174 ; e = 0 ; f = 0
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -14839 -0.0064037578054226 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1086882.069235 -0.0064037578054226 0 0 0 0
# pcon description ((Ca(OH)2)0.8333SiO2:1H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-TobCa, provisional data
(Ca(OH)2)0.8333SiO2:1H2O_ss1(gel)
1 (Ca(OH)2)0.8333SiO2:1H2O = +0.83330000 Ca+2 +0.66660000 H2O -1.66660000 H+ +1.00000000 Si(OH)4
log_k 11.021
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data. exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1865006.232197 J mol-1, calculation mode CGHF
# DFH298 = -2061545.3943 J mol-1, calculation mode CR
# S298 = 112.52817284803 J mol-1 K-1, calculation mode CR
-analytical_expression -13.777125780941 0 3023.2166543869 5.923860816813 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 13.777125780941 ; b = 0 ; c = 0 ; d = -3023.2166543869 ; e = 0 ; f = -2.5727000643048
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 57879.0801 -263.76123770877 49.254 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1870035.4076588 -263.76123770877 49.254 0 0 0
# pcon description ((Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-JenCa, provisional data
(Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel)
1 (Ca(OH)2)1.00002Si0.6O1.2:0.6H2O = +1.00002000 Ca+2 +1.40004000 H2O -2.00004000 H+ +0.60000000 Si(OH)4
log_k 17.605
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data. exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1569843.2098835 J mol-1, calculation mode CGHF
# DFH298 = -1742723.22298 J mol-1, calculation mode CR
# S298 = 71.917943286487 J mol-1 K-1, calculation mode CR
-analytical_expression -22.977532567393 0 5250.0228153514 9.2844918101007 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 22.977532567393 ; b = 0 ; c = 0 ; d = -5250.0228153514 ; e = 0 ; f = -4.0322035604026
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 100510.9874 -439.90179997145 77.196 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1569822.1815767 -439.90179997145 77.196 0 0 0
# pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-KSH, provisional data
(KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)
1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4
log_k 6.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data. exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -439985.34040243 J mol-1, calculation mode CGHF
# DFH298 = -487604.64326 J mol-1, calculation mode CR
# S298 = 48.025675607681 J mol-1 K-1, calculation mode CR
-analytical_expression -5.7308990344751 0 1258.0033214548 3.0356569419004 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 5.7308990344751 ; b = 0 ; c = 0 ; d = -1258.0033214548 ; e = 0 ; f = -1.3183690588186
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 24084.306 -109.71729855354 25.24 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -450149.245397 -109.71729855354 25.24 0 0 0
# pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-NaSH, provisional data
(NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)
1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4
log_k 5.909
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data. exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -430226.43885251 J mol-1, calculation mode CGHF
# DFH298 = -478016.64326 J mol-1, calculation mode CR
# S298 = 40.762469000551 J mol-1 K-1, calculation mode CR
-analytical_expression -12.609406330068 0 1724.0302388423 5.1470261025605 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 12.609406330068 ; b = 0 ; c = 0 ; d = -1724.0302388423 ; e = 0 ; f = -2.235325034554
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 33006.32925 -241.40540438358 42.795 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -430948.889397 -241.40540438358 42.795 0 0 0
# pcon description ((Ca(OH)2)0.8333SiO2:1H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-TobCa, provisional data
(Ca(OH)2)0.8333SiO2:1H2O_ss2(gel)
1 (Ca(OH)2)0.8333SiO2:1H2O = +0.83330000 Ca+2 +0.66660000 H2O -1.66660000 H+ +1.00000000 Si(OH)4
log_k 11.021
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: provisional data. exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1865006.232197 J mol-1, calculation mode CGHF
# DFH298 = -2061545.3943 J mol-1, calculation mode CR
# S298 = 112.52817284803 J mol-1 K-1, calculation mode CR
-analytical_expression -13.777125780941 0 3023.2166543869 5.923860816813 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 13.777125780941 ; b = 0 ; c = 0 ; d = -3023.2166543869 ; e = 0 ; f = -2.5727000643048
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 57879.0801 -263.76123770877 49.254 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1870035.4076588 -263.76123770877 49.254 0 0 0
# pcon description (SiO2(CaO)1.666667:2.1H2O_ss(gel)): Original reaction from LOT/KUL2019, Table B2, Jennite
SiO2(CaO)1.666667:2.1H2O_ss(gel)
1 SiO2(CaO)1.666667:2.1H2O = +1.66666700 Ca+2 +1.76666700 H2O -3.33333400 H+ +1.00000000 Si(OH)4
log_k 29.318
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2482126.954604 J mol-1, calculation mode CGHF
# DFH298 = -2725383.82591 J mol-1, calculation mode CR
# S298 = 138.18877051279 J mol-1 K-1, calculation mode CR
-analytical_expression -19.395849536127 0 8669.5791040946 7.9355247633354 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 19.395849536127 ; b = 0 ; c = 0 ; d = -8669.5791040946 ; e = 0 ; f = -3.4463546157232
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 165977.937 -371.33095548414 65.98 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2483497.1925938 -371.33095548414 65.98 0 0 0
# pcon description (SiO2(CaO)0.833333:1.333333H2O_ss(gel)): Original reaction from LOT/KUL2019, Table B2, Tob-II
SiO2(CaO)0.833333:1.333333H2O_ss(gel)
1 SiO2(CaO)0.833333:1.333333H2O = +0.83333300 Ca+2 +0.16666600 H2O -1.66666600 H+ +1.00000000 Si(OH)4
log_k 11.145
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1745762.1716503 J mol-1, calculation mode CGHF
# DFH298 = -1917852.17808 J mol-1, calculation mode CR
# S298 = 77.91549771659 J mol-1 K-1, calculation mode CR
-analytical_expression -13.919049670422 0 3071.2686367014 5.9661964445289 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 13.919049670422 ; b = 0 ; c = 0 ; d = -3071.2686367014 ; e = 0 ; f = -2.5910861938097
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 58799.0289 -266.478351666 49.606 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1750579.1946727 -266.478351666 49.606 0 0 0
# pcon description ((CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-JenD
(CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel)
1 (CaO)1.5(SiO2)0.6667:2.5H2O = +1.50000000 Ca+2 +2.66660000 H2O -3.00000000 H+ +0.66670000 Si(OH)4
log_k 28.732
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2170396.8937824 J mol-1, calculation mode CGHF
# DFH298 = -2401868.1463072 J mol-1, calculation mode CR
# S298 = 172.34608027584 J mol-1 K-1, calculation mode CR
-analytical_expression -15.591692854345 0 8609.716710531 6.242460469709 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 15.591692854345 ; b = 0 ; c = 0 ; d = -8609.716710531 ; e = 0 ; f = -2.7110661354938
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 164831.87945 -298.50088259527 51.903 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2169568.2807151 -298.50088259527 51.903 0 0 0
# pcon description ((CaO)0.6667(SiO2):1.5H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-TobH
(CaO)0.6667(SiO2):1.5H2O_ss3(gel)
1 (CaO)0.6667(SiO2):1.5H2O = +0.66670000 Ca+2 +0.16670000 H2O -1.33340000 H+ +1.00000000 Si(OH)4
log_k 8.288
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1669962.3431135 J mol-1, calculation mode CGHF
# DFH298 = -1843547.1773 J mol-1, calculation mode CR
# S298 = 87.755085527142 J mol-1 K-1, calculation mode CR
-analytical_expression -12.518840881665 0 2163.3821965225 5.476329934055 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 12.518840881665 ; b = 0 ; c = 0 ; d = -2163.3821965225 ; e = 0 ; f = -2.3783398714417
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 41417.66395 -239.6715409389 45.533 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1675852.8746173 -239.6715409389 45.533 0 0 0
# pcon description ((CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-TobD
(CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel)
1 (CaO)0.833375(SiO2)0.6667:1.833425H2O = +0.83337500 Ca+2 +1.33340000 H2O -1.66675000 H+ +0.66670000 Si(OH)4
log_k 13.656
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -1571781.36044 J mol-1, calculation mode CGHF
# DFH298 = -1743691.2153072 J mol-1, calculation mode CR
# S298 = 120.52870894185 J mol-1 K-1, calculation mode CR
-analytical_expression -10.916686881375 0 3959.3694103451 4.5638287764402 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 10.916686881375 ; b = 0 ; c = 0 ; d = -3959.3694103451 ; e = 0 ; f = -1.9820456539593
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75801.5999 -208.99851603982 37.946 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1573928.6887636 -208.99851603982 37.946 0 0 0
# pcon description ((CaO)1.3333(SiO2):2.1667H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-JenH
(CaO)1.3333(SiO2):2.1667H2O_ss3(gel)
1 (CaO)1.3333(SiO2):2.1667H2O = +1.33330000 Ca+2 +1.50000000 H2O -2.66660000 H+ +1.00000000 Si(OH)4
log_k 22.181
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2275340.3759348 J mol-1, calculation mode CGHF
# DFH298 = -2508192.1163 J mol-1, calculation mode CR
# S298 = 140.58573897113 J mol-1 K-1, calculation mode CR
-analytical_expression -17.10920021899 0 6470.5631077769 7.107815132822 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 17.10920021899 ; b = 0 ; c = 0 ; d = -6470.5631077769 ; e = 0 ; f = -3.086884890573
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 123878.0687 -327.55335893143 59.098 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2278072.2352465 -327.55335893143 59.098 0 0 0
# pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, KSiOH
(KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)
1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4
log_k 5.800
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: LOT/LE 2012
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -441126.94743558 J mol-1, calculation mode CGHF
# DFH298 = -490700.64326 J mol-1, calculation mode CR
# S298 = 41.47060947705 J mol-1 K-1, calculation mode CR
-analytical_expression -3.8002431027365 0 1025.5858776161 2.4896235617012 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 3.8002431027365 ; b = 0 ; c = 0 ; d = -1025.5858776161 ; e = 0 ; f = -1.0812297748631
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 19634.705 -72.755147939395 20.7 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -454598.846397 -72.755147939395 20.7 0 0 0
# pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, NaSiOH
(NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)
1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4
log_k 5.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: LOT/LE 2012
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -431419.41820216 J mol-1, calculation mode CGHF
# DFH298 = -479062.64326 J mol-1, calculation mode CR
# S298 = 41.255440154817 J mol-1 K-1, calculation mode CR
-analytical_expression -9.8032196869912 0 1543.3277931437 4.1734269367648 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 9.8032196869912 ; b = 0 ; c = 0 ; d = -1543.3277931437 ; e = 0 ; f = -1.8124962892633
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 29546.805 -187.68133493772 34.7 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -434408.413647 -187.68133493772 34.7 0 0 0
# pcon description ((CaO)1.5(SiO2)1:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-T2C
(CaO)1.5(SiO2)1:2.5H2O_ss4(gel)
1 (CaO)1.5(SiO2)1:2.5H2O = +1.50000000 Ca+2 +2.00000000 H2O -3.00000000 H+ +1.00000000 Si(OH)4
log_k 25.273
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2468414.0750407 J mol-1, calculation mode CGHF
# DFH298 = -2724309.2163 J mol-1, calculation mode CR
# S298 = 165.07449066143 J mol-1 K-1, calculation mode CR
-analytical_expression -18.24236218638 0 7428.0782009436 7.5174604396411 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 18.24236218638 ; b = 0 ; c = 0 ; d = -7428.0782009436 ; e = 0 ; f = -3.2647915868621
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 142209.5676 -349.24759383903 62.504 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2470463.680185 -349.24759383903 62.504 0 0 0
# pcon description ((CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-T5C
(CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel)
1 (CaO)1.25(SiO2)1.25:2.5H2O = +1.25000000 Ca+2 +1.25000000 H2O -2.50000000 H+ +1.25000000 Si(OH)4
log_k 18.139
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2520374.268797 J mol-1, calculation mode CGHF
# DFH298 = -2784515.520375 J mol-1, calculation mode CR
# S298 = 157.3659011303 J mol-1 K-1, calculation mode CR
-analytical_expression -18.519199895765 0 5127.8045008184 7.8642036632345 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 18.519199895765 ; b = 0 ; c = 0 ; d = -5127.8045008184 ; e = 0 ; f = -3.4153802555061
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 98171.13405 -354.54761490531 65.387 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2525741.1846188 -354.54761490531 65.387 0 0 0
# pcon description ((CaO)1(SiO2)1.5:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-TobH
(CaO)1(SiO2)1.5:2.5H2O_ss4(gel)
1 (CaO)1(SiO2)1.5:2.5H2O = +1.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.50000000 Si(OH)4
log_k 12.530
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2563629.7089255 J mol-1, calculation mode CGHF
# DFH298 = -2836036.82445 J mol-1, calculation mode CR
# S298 = 149.59105760693 J mol-1 K-1, calculation mode CR
-analytical_expression -18.821611636367 0 3282.4697955361 8.2209294354087 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 18.821611636367 ; b = 0 ; c = 0 ; d = -3282.4697955361 ; e = 0 ; f = -3.570304289914
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 62842.44695 -360.33724739231 68.353 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2572308.9426025 -360.33724739231 68.353 0 0 0
Ca(SO4):0.5H2O(cr)
1 Ca(SO4):0.5H2O = +1.00000000 Ca+2 +0.50000000 H2O +1.00000000 SO4-2
log_k -3.887
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1437565.4253883 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 10274.389073635 5.9687161492757 -210500.54267486 -4477.7299176138 0 -0.0030595658417198
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -10274.389073635 ; b = -5.9687161492757 ; c = 0.0030595658417198 ; d = 210500.54267486 ; e = 0 ; f = 1944.6533946728
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4030000 196701.5735 -37230.0854 114.2701381 -0.05857491 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5445380.80685 196701.5735 -37230.0854 114.2701381 -0.05857491 0
Ca(SeO3):H2O(cr)
1 Ca(SeO3):H2O = +1.00000000 Ca+2 +1.00000000 H2O +1.00000000 SeO3-2
log_k -6.610
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -1190069.0004744 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression -5.4144185 -0.00401 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 333.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# data description: Original solubility product data: LogK(T) = -6.61-0.0040(T-298.15K)
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 5.4144185 ; b = 0.00401 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BIS/HAG2016
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -103.65832088206 0 -0.076770915794015 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1152338.84265 -103.65832088206 0 -0.076770915794015 0 0
Ca(SeO4):2H2O(cr)
1 Ca(SeO4):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +1.00000000 SeO4-2
log_k -2.601
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -1481418.4046724 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 0.79791 -0.0114 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 333.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Original solubility product data: LogK(T) = -2.601-0.0114(T-298.15K)
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -0.79791 ; b = 0.0114 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BIS/HAG2016
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 15.275880653666 0 -0.21825148130967 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1466571.78735 15.275880653666 0 -0.21825148130967 0 0
Ca0.5NpO2(OH)2:1.3H2O(s)
1 Ca0.5NpO2(OH)2:1.3H2O = +0.50000000 Ca+2 +3.30000000 H2O -2.00000000 H+ +1.00000000 NpO2+
log_k 12.260
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/ALT2016
# Editor: Cevirim
# ref. state data
# DFG298 = -1896750.6501809 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
Ca2Cl2(OH)2(cr)
1 Ca2Cl2(OH)2 = +2.00000000 Ca+2 +2.00000000 Cl- +2.00000000 H2O -2.00000000 H+
log_k 27.108
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1687598.4541602 J mol-1, calculation mode CGHF
# DFH298 = -1824001.1438403 J mol-1, calculation mode CR
# S298 = 184.59613707829 J mol-1 K-1, calculation mode CR
-analytical_expression 1624.55 1.96624 0 -831.02368332739 0 -0.00143276
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -1624.55 ; b = -1.96624 ; c = 0.00143276 ; d = 0 ; e = 0 ; f = 360.909
# LOGKT value reference: SOH2020
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 31101.793329967 -6909.5547252624 37.643402860555 -0.027429999329934 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1842329.67705 31101.793329967 -6909.5547252624 37.643402860555 -0.027429999329934 0
Ca4Cl2(OH)6:12H2O(cr)
1 Ca4Cl2(OH)6:12H2O = +4.00000000 Ca+2 +2.00000000 Cl- +18.00000000 H2O -6.00000000 H+
log_k 68.988
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -6348403.0117732 J mol-1, calculation mode CGHF
# DFH298 = -7385197.5819417 J mol-1, calculation mode CR
# S298 = 718.58297226734 J mol-1 K-1, calculation mode CR
-analytical_expression 462.71 -2.48486 0 0 0 0.00390511
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 313.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -462.71 ; b = 2.48486 ; c = -0.00390511 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: SOH2020
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 8858.521308491 0 -47.572313670802 0.074762810717298 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6742187.04165 8858.521308491 0 -47.572313670802 0.074762810717298 0
CaNpO2(OH)2.6Cl0.4:2H2O(s)
1 CaNpO2(OH)2.6Cl0.4:2H2O = +1.00000000 Ca+2 +0.40000000 Cl- +4.60000000 H2O -2.60000000 H+ +1.00000000 NpO2+
log_k 19.890
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: FEL/ALT2016
# Editor: Cevirim
# ref. state data
# DFG298 = -2490371.124735 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
CaU2O7:3H2O(cr)
1 CaU2O7:3H2O = +1.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ +2.00000000 UO2+2
log_k 23.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 5
# LOGK298 value reference: ALT/NEC2006
# Editor: Richter
# ref. state data
# DFG298 = -3747181.2929765 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Calcite
1 Ca(CO3) = +1.00000000 CO3-2 +1.00000000 Ca+2
log_k -8.434
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1128850.2673 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Carnallite
1 KMgCl3:6H2O = +3.00000000 Cl- +6.00000000 H2O +1.00000000 K+ +1.00000000 Mg+2
log_k 4.330
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2529664.1997873 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -105.81743031446 -0.048091411909587 1645.6270984516 48.078341740333 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 105.81743031446 ; b = 0.048091411909587 ; c = 0 ; d = -1645.6270984516 ; e = 0 ; f = -20.880158516886
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 31505.27368 -2025.85817 399.7473724 -0.920702567 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2522876.420195 -2025.85817 399.7473724 -0.920702567 0 0
Cejkaite
1 Na4(UO2(CO3)3) = +3.00000000 CO3-2 +4.00000000 Na+ +1.00000000 UO2+2
log_k -27.180
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 4Na<+> UO2(CO3)3<4-> = Na4(UO2)(CO3)3(cr); original value 5.34 +-0.160
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3739206.1910004 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Celestite
1 Sr(SO4) = +1.00000000 SO4-2 +1.00000000 Sr+2
log_k -6.550
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 4
# LOGK298 value reference: DYR/IVA1969
# Editor: Scharge
# ref. state data
# DFG298 = -1345255.7326025 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Chernikovite
1 UO2(HPO4):4H2O = +4.00000000 H2O +1.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2
log_k -24.202
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 4H2O(l)+H3PO4<0> + UO2<2+> = 2H+ + UO2(HPO4):4H2O(cr), original value
# 2.500+-0.090
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3064749.3212323 J mol-1, calculation mode CRLOGK
# DFH298 = -3469967.9677323 J mol-1, calculation mode CGHF
# S298 = 346 J mol-1 K-1, GUI/FAN2003
# pcon description (Na2U2O7:H2O(cr)): alternative formula NaUO2OOH(cr)
Clarkeite
1 Na2U2O7:H2O = +4.00000000 H2O -6.00000000 H+ +2.00000000 Na+ +2.00000000 UO2+2
log_k 24.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 3
# data description: original formation reaction in [ALT/YAL2017]: Na<+> + UO2<2+> + 2 H2O(l) = 0.5 Na2U2O7:H2O(cr) +
# 3H<+> with logK=-12.2+-0.2; alternative formula NaUO2OOH(cr); same logK in [NEC/FAN2001] and
# [ALTBRE2004] (but other formation reactions)
# LOGK298 value reference: ALT/YAL2017
# Editor: Richter
# ref. state data
# DFG298 = -3238292.2522456 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
Cm(CO3)(OH):0.5H2O(cr)
1 Cm(CO3)(OH):0.5H2O = +1.00000000 CO3-2 +1.00000000 Cm+3 +1.50000000 H2O -1.00000000 H+
log_k -8.399
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 2, 2
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1527488.3819677 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Cm(CO3)(OH)_hyd(am)
1 Cm(CO3)(OH) = +1.00000000 CO3-2 +1.00000000 Cm+3 +1.00000000 H2O -1.00000000 H+
log_k -6.199
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 2, 2
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1396360.5314497 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Cm(OH)3(am)
1 Cm(OH)3 = +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+
log_k 16.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1210891.3269775 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Cm(OH)3(cr)
# 1 Cm(OH)3 = +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+
# log_k 15.600
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 2, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1218311.7816177 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Cm2(CO3)3_hyd(am)
# 1 Cm2(CO3)3 = +3.00000000 CO3-2 +2.00000000 Cm+3
# log_k -33.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 2, 2
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2966220.5032327 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
Coffinite
1 U(SiO4) = -4.00000000 H+ +1.00000000 Si(OH)4 +1.00000000 U+4
log_k -5.250
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: SZE/MES2016
# Editor: Richter
# ref. state data
# DFG298 = -1869009.9708728 J mol-1, calculation mode CRLOGK
# DFH298 = -1970000 J mol-1, GUO/SZE2015
# S298 = 140.59178256841 J mol-1 K-1, calculation mode CGHF
Cs2(SO4)(cr)
1 Cs2(SO4) = +2.00000000 Cs+ +1.00000000 SO4-2
log_k 0.660
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: SCH/MUN2012
# Editor: Scharge
# ref. state data
# DFG298 = -1323148.0105596 J mol-1, calculation mode CRLOGK
# DFH298 = -1442675.7492596 J mol-1, calculation mode CGHF
# S298 = 211.92 J mol-1 K-1, PAU/KHR1968
Cs2CaCl4:2H2O(s)
1 Cs2CaCl4:2H2O = +1.00000000 Ca+2 +4.00000000 Cl- +2.00000000 Cs+ +2.00000000 H2O
log_k 6.310
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: SCH/MUN2013
# Editor: Scharge
# ref. state data
# DFG298 = -2098853.3391849 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Cs2Mg(SO4)2:6H2O(s)
1 Cs2Mg(SO4)2:6H2O = +2.00000000 Cs+ +6.00000000 H2O +1.00000000 Mg+2 +2.00000000 SO4-2
log_k -4.260
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: SCH/MUN2013
# Editor: Scharge
# ref. state data
# DFG298 = -3973453.1007517 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Cs5CaCl7(s)
1 Cs5CaCl7 = +1.00000000 Ca+2 +7.00000000 Cl- +5.00000000 Cs+
log_k 10.080
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: SCH/MUN2013
# Editor: Scharge
# ref. state data
# DFG298 = -2871074.7298033 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
CsCl(cr)
1 CsCl = +1.00000000 Cl- +1.00000000 Cs+
log_k 1.530
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: SCH/MUN2012
# Editor: Scharge
# ref. state data
# DFG298 = -413940.47611769 J mol-1, calculation mode CRLOGK
# DFH298 = -442443.76519269 J mol-1, calculation mode CGHF
# S298 = 101.17 J mol-1 K-1, LEM/FUG2001
CsMgCl3:6H2O(s)
1 CsMgCl3:6H2O = +3.00000000 Cl- +1.00000000 Cs+ +6.00000000 H2O +1.00000000 Mg+2
log_k 4.060
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: SCH/MUN2013
# Editor: Scharge
# ref. state data
# DFG298 = -2540152.8957295 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Dansite
1 Na21MgCl3(SO4)10 = +3.00000000 Cl- +1.00000000 Mg+2 +21.00000000 Na+ +10.00000000 SO4-2
log_k 0.969
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -13784553.287277 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 1389.6169819657 -3.9410872897586 -159416.29187188 0 0 0.0036118795338518
# datatype: LOGKT, si unit: -
# temperature range min - max: 313.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -1389.6169819657 ; b = 3.9410872897586 ; c = -0.0036118795338518 ; d = 159416.29187188 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -3052000 26604 0 -75.45150039 0.06914886934 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -16842085.954775 26604 0 -75.45150039 0.06914886934 0
Dolomite
1 CaMg(CO3)2 = +2.00000000 CO3-2 +1.00000000 Ca+2 +1.00000000 Mg+2
log_k -17.079
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2161470.132975 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Epsomite
1 Mg(SO4):7H2O = +7.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2
log_k -1.881
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2870099.3609921 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -7.6622301478085 0.031629885954005 0 0 0 -4.1053029208767E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 343.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 7.6622301478085 ; b = -0.031629885954005 ; c = 4.1053029208767E-5 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -146.692199 0 0.6055492246 -0.0007859538299 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2859361.8395 -146.692199 0 0.6055492246 -0.0007859538299 0
# pcon description (Ca6Al2(SO4)3(OH)12:24H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite30. Thermodynamic data from
# hydration-dehydration experiments.
Ca6Al2(SO4)3(OH)12:24H2O_ss(cr)
1 Ca6Al2(SO4)3(OH)12:24H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +28.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2
log_k 11.762
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -14733058.56418 J mol-1, calculation mode CGHF
# DFH298 = -16954318.392 J mol-1, calculation mode CR
# S298 = 1796.2080317971 J mol-1 K-1, calculation mode CR
-analytical_expression 272.82174407552 0 -9993.5578859385 -91.95683209233 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -272.82174407552 ; b = 0 ; c = 0 ; d = 9993.5578859385 ; e = 0 ; f = 39.936344751003
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -191325.3344 5223.1359454359 -764.576 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -14991521.8082 5223.1359454359 -764.576 0 0 0
# pcon description (Ca6Al2(SO4)3(OH)12:26H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite
Ca6Al2(SO4)3(OH)12:26H2O_ss(cr)
1 Ca6Al2(SO4)3(OH)12:26H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +30.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2
log_k 11.161
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -15210769.725515 J mol-1, calculation mode CGHF
# DFH298 = -17539017.392 J mol-1, calculation mode CR
# S298 = 1903.8810626025 J mol-1 K-1, calculation mode CR
-analytical_expression 249.81281844295 0 -9575.4289226325 -83.467817105277 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -249.81281844295 ; b = 0 ; c = 0 ; d = 9575.4289226325 ; e = 0 ; f = 36.249612385332
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -183320.3111 4782.6331294137 -693.994 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -15457797.4171 4782.6331294137 -693.994 0 0 0
# pcon description (Ca4Al2Cl2(OH)12:4H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AClH10
Friedels_salt
1 Ca4Al2Cl2(OH)12:4H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +2.00000000 Cl- +8.00000000 H2O -4.00000000 H+
log_k 28.887
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAL2010. Exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6817313.0849166 J mol-1, calculation mode CGHF
# DFH298 = -7610279.392 J mol-1, calculation mode CR
# S298 = 734.43497389449 J mol-1 K-1, calculation mode CR
-analytical_expression 133.57257553487 0 3525.1880971582 -47.085155950261 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -133.57257553487 ; b = 0 ; c = 0 ; d = -3525.1880971582 ; e = 0 ; f = 20.448823408752
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 67489.2565 2557.2291642837 -391.49 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6914711.84025 2557.2291642837 -391.49 0 0 0
Gaylussite
1 CaNa2(CO3)2:5H2O = +2.00000000 CO3-2 +1.00000000 Ca+2 +5.00000000 H2O +2.00000000 Na+
log_k -9.415
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3371953.383711 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Gibbsite
1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+
log_k -15.123
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1154891.3870461 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 18.1759 0 -4953.31 -6.7431489968882 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: Recalculated from data in [HUM/BER2002]. Stability range: HUM/BER2002: Data evaluated between 25 and
# 100˚C.
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -18.1759 ; b = 0 ; c = 0 ; d = 4953.31 ; e = 0 ; f = 2.9285124
# LOGKT value reference: HUM/BER2002
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -94830.460077719 347.97518413477 -56.065979766117 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1163398.7520277 347.97518413477 -56.065979766117 0 0 0
Glaserite
1 K6Na2(SO4)4 = +6.00000000 K+ +2.00000000 Na+ +4.00000000 SO4-2
log_k -7.605
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -5238392.2907448 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -42.704546896949 0.19512601459011 0 0 0 -0.00025960917239246
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 42.704546896949 ; b = -0.19512601459011 ; c = 0.00025960917239246 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -817.571878 0 3.735657062 -0.004970177043 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5194981.1222 -817.571878 0 3.735657062 -0.004970177043 0
Glauberite
1 Na2Ca(SO4)2 = +1.00000000 Ca+2 +2.00000000 Na+ +2.00000000 SO4-2
log_k -5.216
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2594491.9266198 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 195.79368663869 0 -8295.6327584686 -69.989973623188 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 373.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -195.79368663869 ; b = 0 ; c = 0 ; d = 8295.6327584686 ; e = 0 ; f = 30.396259333105
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -158818.59301554 3748.43953905 -581.93163569 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2723539.5241155 3748.43953905 -581.93163569 0 0 0
Goergeyite
1 K2Ca5(SO4)6:H2O = +5.00000000 Ca+2 +1.00000000 H2O +2.00000000 K+ +6.00000000 SO4-2
log_k -25.307
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -8174671.8945238 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 596.87997143348 0 -26693.830846641 -215.26357435805 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -596.87997143348 ; b = 0 ; c = 0 ; d = 26693.830846641 ; e = 0 ; f = 93.487782498471
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -511049.2208 11427.173794 -1789.808989 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8541266.3942 11427.173794 -1789.808989 0 0 0
Gypsum
1 Ca(SO4):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +1.00000000 SO4-2
log_k -4.556
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1797096.284 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 6498.8020828832 3.8477888365149 -132242.25405343 -2840.4558051224 0 -0.0020081436177068
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -6498.8020828832 ; b = -3.8477888365149 ; c = 0.0020081436177068 ; d = 132242.25405343 ; e = 0 ; f = 1233.5942822547
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -2531757.2917543 124418.55047601 -23616.96979169 73.66531608 -0.0384455958 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4302848.5727543 124418.55047601 -23616.96979169 73.66531608 -0.0384455958 0
Haiweeite
1 Ca((UO2)2(Si2O5)3):5H2O = +1.00000000 Ca+2 -4.00000000 H2O -6.00000000 H+ +6.00000000 Si(OH)4 +2.00000000 UO2+2
log_k -5.520
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 3, 3, 4
# data description: ATTENTION: [HEM1982] estimated DFG298=-9396+-25kJ/mol; no logK from solubility experiments are
# available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so
# the logK should be used with reservation; no neutral complex
# LOGK298 value reference: HEM1982
# Editor: Richter
# ref. state data
# DFG298 = -9395955.0195207 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Halite
1 NaCl = +1.00000000 Cl- +1.00000000 Na+
log_k 1.593
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -384079.59190341 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 1964.7202630632 0.58019872356981 -82821.830265812 -761.04544662938 3760437.7407661 -0.0001965653545164
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 480.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -1964.7202630632 ; b = -0.58019872356981 ; c = 0.0001965653545164 ; d = 82821.830265812 ; e = -3760437.7407661 ; f = 330.51783794874
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -1585611 37614.26246 -6327.712366 11.10781391 -0.003763213 71992993
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1978782.262425 37614.26246 -6327.712366 11.10781391 -0.003763213 71992993
# pcon description (Ca4Al2(CO3)0.5(OH)13:5.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonate
Hemicarboaluminate
1 Ca4Al2(CO3)0.5(OH)13:5.5H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +10.50000000 H2O -5.00000000 H+
log_k 40.879
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7343226.2665088 J mol-1, calculation mode CGHF
# DFH298 = -8276173.392 J mol-1, calculation mode CR
# S298 = 716.39000841465 J mol-1 K-1, calculation mode CR
-analytical_expression 62.269730493452 0 9549.7755422458 -21.589125516717 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -62.269730493452 ; b = 0 ; c = 0 ; d = -9549.7755422458 ; e = 0 ; f = 9.3760380810269
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 182829.18055 1192.1456948202 -179.503 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7393735.8555 1192.1456948202 -179.503 0 0 0
# pcon description (Ca4Al2C0.5O8:10.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonat10.5. Thermodynamic data from
# hydration-dehydration experiments.
Hemicarboaluminate_10.5H2O
1 Ca4Al2C0.5O8:10.5H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +9.00000000 H2O -5.00000000 H+
log_k 42.610
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6977635.1834869 J mol-1, calculation mode CGHF
# DFH298 = -7819500.392 J mol-1, calculation mode CR
# S298 = 671.9962548613 J mol-1 K-1, calculation mode CR
-analytical_expression 77.626343970132 0 10184.187264123 -27.955586077833 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -77.626343970132 ; b = 0 ; c = 0 ; d = -10184.187264123 ; e = 0 ; f = 12.140956771974
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 194974.90845 1486.146014047 -232.437 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7025879.65345 1486.146014047 -232.437 0 0 0
# pcon description (Ca4Al2C0.5O8:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonate9. Thermodynamic data from
# hydration-dehydration experiments.
Hemicarboaluminate_9H2O
1 Ca4Al2C0.5O8:9H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +7.50000000 H2O -5.00000000 H+
log_k 45.609
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6604806.3118748 J mol-1, calculation mode CGHF
# DFH298 = -7356026.392 J mol-1, calculation mode CR
# S298 = 626.13750519798 J mol-1 K-1, calculation mode CR
-analytical_expression 93.058731744754 0 11173.868958762 -34.321806095609 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -93.058731744754 ; b = 0 ; c = 0 ; d = -11173.868958762 ; e = 0 ; f = 14.905770996276
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 213922.23265 1781.5970221133 -285.369 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6651221.8551 1781.5970221133 -285.369 0 0 0
Hexahydrite
1 Mg(SO4):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2
log_k -1.635
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2631554.7263263 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -5.4142694201484 0.025924976742224 0 0 0 -4.4439299816523E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 5.4142694201484 ; b = -0.025924976742224 ; c = 4.4439299816523E-5 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -103.6553421 0 0.4963296291 -0.0008507834516 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2622221.5234 -103.6553421 0 0.4963296291 -0.0008507834516 0
# pcon description (Ca3Al2(OH)12(cr)): Original reaction from LOT/KUL2019, Table B2, C3AH6
Hydrogarnet
1 Ca3Al2(OH)12 = +2.00000000 Al(OH)4- +3.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+
log_k 35.505
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: LOT/PEL2012. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -5015733.1524396 J mol-1, calculation mode CGHF
# DFH298 = -5543859.392 J mol-1, calculation mode CR
# S298 = 425.0179129285 J mol-1 K-1, calculation mode CR
-analytical_expression 6.9266045223869 0 11498.883630893 -4.036918591715 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -6.9266045223869 ; b = 0 ; c = 0 ; d = -11498.883630893 ; e = 0 ; f = 1.7532114682745
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 220144.59525 132.60892082958 -33.565 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4998252.34575 132.60892082958 -33.565 0 0 0
# pcon description (Mg4Al2(OH)14:3H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hydrotalcite. Tentative value, recommended for PC
# based systems.
Hydrotalcite
1 Mg4Al2(OH)14:3H2O = +2.00000000 Al(OH)4- +9.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2
log_k 27.988
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: Additional reference: LOT/WIN2006. Tentative value. recommended for PC based systems. Exact value
# was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6407424.0987807 J mol-1, calculation mode CGHF
# DFH298 = -7207089.392 J mol-1, calculation mode CR
# S298 = 555.78146429872 J mol-1 K-1, calculation mode CR
-analytical_expression -64.408426256033 0 14558.423212357 17.606930534692 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 64.408426256033 ; b = 0 ; c = 0 ; d = -14558.423212357 ; e = 0 ; f = -7.6465927744705
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 278719.07295 -1233.090740281 146.393 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6288461.51405 -1233.090740281 146.393 0 0 0
Hydroxylapatite
1 Ca5(OH)(PO4)3 = +5.00000000 Ca+2 +1.00000000 H2O -1.00000000 H+ +3.00000000 PO4-3
log_k -44.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# LOGK298 value reference: SCH2017
# Editor: Scharge
# ref. state data
# DFG298 = -6330511.2767697 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
K(H2PO4)(cr)
1 K(H2PO4) = +2.00000000 H+ +1.00000000 K+ +1.00000000 PO4-3
log_k -20.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: SCH/MUN2013a
# Editor: Scharge
# ref. state data
# DFG298 = -1422161.7100184 J mol-1, calculation mode CRLOGK
# DFH298 = -1574770.9801184 J mol-1, calculation mode CGHF
# S298 = 134.9 J mol-1 K-1, STE/HOO1944
# pcon description (K2U6O19:11H2O): original reaction from [CEV/YAL2018]: 1/3K<+> + UO2<2+> + 3H2O(l) = 1/6K2U6O19:11H2O(cr) + 7/3H<+>
# with logK=-6.3+-0.1; alternative formula K2(UO2)6O4(OH)6:8H2O(cr)
K-Compreignacite
1 K2U6O19:11H2O = +18.00000000 H2O -14.00000000 H+ +2.00000000 K+ +6.00000000 UO2+2
log_k 37.800
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 3
# data description: original formation reaction in [CEV/YAL2018]: 1/3K<+> + UO2<2+> + 3H2O(l) = 1/6K2U6O19:11H2O(cr) +
# 7/3H<+> with logK=-6.3+-0.1; value re-evaluated from experimental data in [SAN/GRA1994]
# LOGK298 value reference: CEV/YAL2018
# Editor: Richter
# ref. state data
# DFG298 = -10333085.098231 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
K2(CO3):1.5H2O(cr)
1 K2(CO3):1.5H2O = +1.00000000 CO3-2 +1.50000000 H2O +2.00000000 K+
log_k 3.048
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: NA (not applicable)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1431233.61895 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
K2(HPO4):3H2O(cr)
1 K2(HPO4):3H2O = +3.00000000 H2O +1.00000000 H+ +2.00000000 K+ +1.00000000 PO4-3
log_k -11.450
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: SCH/MUN2013a
# Editor: Scharge
# ref. state data
# DFG298 = -2367288.457954 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
K2(SeO3)(cr)
1 K2(SeO3) = +2.00000000 K+ +1.00000000 SeO3-2
log_k 4.183
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -903535.19532259 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression -29.4412 -0.0326336 0 17.52069999981 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 353.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 29.4412 ; b = 0.0326336 ; c = 0 ; d = 0 ; e = 0 ; f = -7.609143329
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -563.64785188897 145.67603535542 -0.62476592460239 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -927411.49105 -563.64785188897 145.67603535542 -0.62476592460239 0 0
K2(SeO3):4H2O(cr)
1 K2(SeO3):4H2O = +4.00000000 H2O +2.00000000 K+ +1.00000000 SeO3-2
log_k 2.632
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -1860950.1677595 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 2.23545 0.00132946 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 298.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -2.23545 ; b = -0.00132946 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 42.797392446816 0 0.025452334591399 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1875972.75545 42.797392446816 0 0.025452334591399 0 0
K2(SeO4)(cr)
1 K2(SeO4) = +2.00000000 K+ +1.00000000 SeO4-2
log_k 1.318
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -996983.51016603 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression -2.85151 0.0298887 0 0 0 -5.33477E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 2.85151 ; b = -0.0298887 ; c = 5.33477E-5 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -54.591779076257 0 0.57221517977371 -0.0010213346096021 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1004504.11965 -54.591779076257 0 0.57221517977371 -0.0010213346096021 0
K2Mg(SeO4)2:6H2O(cr)
1 K2Mg(SeO4)2:6H2O = +6.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SeO4-2
log_k -2.868
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# LOGK298 value reference: HAG/MOO2012
# Editor: Bok
# ref. state data
# DFG298 = -3338576.8139447 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
K2U2O7:1.5H2O(cr)
1 K2U2O7:1.5H2O = +4.50000000 H2O -6.00000000 H+ +2.00000000 K+ +2.00000000 UO2+2
log_k 24.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: original formation reaction in [ALT/YAL2017]: K<+> + UO2<2+> + 2.25 H2O(l) = 0.5 K2U2O7:H2O(cr) +
# 3H<+> with logK=-12.0+-0.2
# LOGK298 value reference: CEV/YAL2018
# Editor: Richter
# ref. state data
# DFG298 = -3400258.9581079 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
K3(HSO4)(SO4)(cr)
1 K3(HSO4)(SO4) = +1.00000000 H+ +3.00000000 K+ +2.00000000 SO4-2
log_k -3.504
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2355540.0706345 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 11644.275139808 6.0881318744272 -254992.94025561 -4994.6351915329 0 -0.0027989269948494
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 348.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -11644.275139808 ; b = -6.0881318744272 ; c = 0.0027989269948494 ; d = 254992.94025561 ; e = 0 ; f = 2169.1425028025
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4881800 222927.8282 -41527.8943 116.5563335 -0.05358502 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7217337.6676 222927.8282 -41527.8943 116.5563335 -0.05358502 0
K3(PO4):7H2O(cr)
1 K3(PO4):7H2O = +7.00000000 H2O +3.00000000 K+ +1.00000000 PO4-3
log_k 0.282
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# LOGK298 value reference: SCH/MUN2013a
# Editor: Scharge
# ref. state data
# DFG298 = -3531392.5322473 J mol-1, calculation mode CRLOGK
# DFH298 = -4047856 J mol-1, GLU/MED1981a
# S298 = 545.99904124528 J mol-1 K-1, calculation mode CGHF
K3NpO2(CO3)2(s)
1 K3NpO2(CO3)2 = +2.00000000 CO3-2 +3.00000000 K+ +1.00000000 NpO2+
log_k -15.460
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2899339.679998 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
K8(HCO3)4(CO3)2:3H2O(cr)
1 K8(HCO3)4(CO3)2:3H2O = +6.00000000 CO3-2 +3.00000000 H2O +4.00000000 H+ +8.00000000 K+
log_k -34.338
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -6334900.007169 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
KNa(CO3):6H2O(cr)
1 KNa(CO3):6H2O = +1.00000000 CO3-2 +6.00000000 H2O +1.00000000 K+ +1.00000000 Na+
log_k -0.111
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2495838.895522 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (KNa(HPO4):5H2O(cr)): Original reaction equations logK= 0.935
KNa(HPO4):5H2O(cr)
1 KNa(HPO4):5H2O = +5.00000000 H2O +1.00000000 H+ +1.00000000 K+ +1.00000000 Na+ +1.00000000 PO4-3
log_k -13.285
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Original equation: K<+> + Na<+> + HPO4<2-> + 5H2O = KNaHPO4:5H2O(cr) log K = 0.935
# LOGK298 value reference: SCH/MUN2015
# Editor: Bok
# ref. state data
# DFG298 = -2831486.6817808 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
KNpO2(CO3)_hyd(s)
1 KNpO2(CO3) = +1.00000000 CO3-2 +1.00000000 K+ +1.00000000 NpO2+
log_k -13.150
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1793235.2111066 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Kainite
1 K4Mg4Cl4(SO4)4:11H2O = +4.00000000 Cl- +11.00000000 H2O +4.00000000 K+ +4.00000000 Mg+2 +4.00000000 SO4-2
log_k -0.514
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -9063910.2904137 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 114986.08717267 67.804226640062 -2332346.1204382 -50216.19603103 0 -0.035131968543738
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -114986.08717267 ; b = -67.804226640062 ; c = 0.035131968543738 ; d = 2332346.1204382 ; e = 0 ; f = 21808.616838448
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -44652402.06 2201390.673 -417522.5619 1298.101325 -0.6725960486 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -53713375.756 2201390.673 -417522.5619 1298.101325 -0.6725960486 0
Kalicinite
1 K(HCO3) = +1.00000000 CO3-2 +1.00000000 H+ +1.00000000 K+
log_k -10.044
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -867741.1188 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Kerolite
1 Mg3Si4O10(OH)2:H2O = -3.00000000 H2O -6.00000000 H+ +3.00000000 Mg+2 +4.00000000 Si(OH)4
log_k 26.040
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 4, 1, 4
# LOGK298 value reference: ALT/BRE2011
# Editor: Thoenen
# ref. state data
# DFG298 = -5742800.5730549 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Kieserite
1 Mg(SO4):H2O = +1.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2
log_k -0.123
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1437220.2429742 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 5.0329659661661 -0.010566046136563 0 0 0 -2.2559442166846E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 473.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -5.0329659661661 ; b = 0.010566046136563 ; c = 2.2559442166846E-5 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 96.35534705 0 -0.2022853024 -0.0004318969955 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1436519.9429 96.35534705 0 -0.2022853024 -0.0004318969955 0
# pcon description (Ca4Al2(SO4)0.5Cl(OH)12:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AsClH12
Kuzels_salt
1 Ca4Al2(SO4)0.5Cl(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +1.00000000 Cl- +10.00000000 H2O -4.00000000 H+ +0.50000000 SO4-2
log_k 27.580
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAL/GLA2009. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7539837.9978033 J mol-1, calculation mode CGHF
# DFH298 = -8478039.392 J mol-1, calculation mode CR
# S298 = 823.46460482406 J mol-1 K-1, calculation mode CR
-analytical_expression 119.68773183868 0 3706.9654001664 -42.24843075539 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -119.68773183868 ; b = 0 ; c = 0 ; d = -3706.9654001664 ; e = 0 ; f = 18.348260346138
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 70969.35875 2291.4056814375 -351.275 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7626296.248925 2291.4056814375 -351.275 0 0 0
Labile-salt
1 Na4Ca(SO4)3:2H2O = +1.00000000 Ca+2 +2.00000000 H2O +4.00000000 Na+ +3.00000000 SO4-2
log_k -5.612
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -4338947.9601253 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 158.86151612466 0 -6667.192955693 -57.432145635937 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 348.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -158.86151612466 ; b = 0 ; c = 0 ; d = 6667.192955693 ; e = 0 ; f = 24.942463933552
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -127642.36742584 3041.378905 -477.51957489 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4434554.2130258 3041.378905 -477.51957489 0 0 0
Langbeinite
1 K2Mg2(SO4)3 = +2.00000000 K+ +2.00000000 Mg+2 +3.00000000 SO4-2
log_k -0.145
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3708607.8075672 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -155593.70211017 -49.184190898382 6321558.18007 60899.323261771 -281208503.5788 0.017180605086009
# datatype: LOGKT, si unit: -
# temperature range min - max: 323.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 155593.70211017 ; b = 49.184190898382 ; c = -0.017180605086009 ; d = -6321558.18007 ; e = 281208503.5788 ; f = -26448.24004423
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 121025243.65 -2978817.11627 506347.42326 -941.62365 0.32892 -5383692863.79
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 117317460.7831 -2978817.11627 506347.42326 -941.62365 0.32892 -5383692863.79
Leonite
1 K2Mg(SO4)2:4H2O = +4.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SO4-2
log_k -3.979
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3479676.5375716 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -55.627577147658 0.19993649370267 4162.5960972535 0 0 -0.00024663087222085
# datatype: LOGKT, si unit: -
# temperature range min - max: 313.15 - 343.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 55.627577147658 ; b = -0.19993649370267 ; c = 0.00024663087222085 ; d = -4162.5960972535 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 79692.2519 -1064.981273 0 3.827752933 -0.004721709514 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3377272.2526 -1064.981273 0 3.827752933 -0.004721709514 0
Loeweite
1 Mg7Na12(SO4)13:15H2O = +15.00000000 H2O +7.00000000 Mg+2 +12.00000000 Na+ +13.00000000 SO4-2
log_k -11.040
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -19623238.931872 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 173.63053610769 -0.37007047163239 -22162.606016239 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -173.63053610769 ; b = 0.37007047163239 ; c = 0 ; d = 22162.606016239 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -424299.6294 3324.129485 0 -7.084941358 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -19984523.4523 3324.129485 0 -7.084941358 0 0
# pcon description (Mg1.5SiO3.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table 2, M1.5SH2.5, with LOGK298 = -23.57
Mg1.5SiO3.5:2.5H2O(cr)
1 Mg1.5SiO3.5:2.5H2O = +2.00000000 H2O -3.00000000 H+ +1.50000000 Mg+2 +1.00000000 Si(OH)4
log_k 18.430
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Calculated from LOGK298 = -23.57 for Mg1.5SiO3.5(H2O)2.5(s) = 1.5Mg<2+> + SiO2(aq) + 3OH<-> + H2O(l)
# and from the stability constant of H2O(l)
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -2361327.5001552 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
# pcon description (Mg1.5Si2O5.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table 2, M1.5S2H2.5, with LOGK298 = -28.80
Mg1.5Si2O5.5:2.5H2O(cr)
1 Mg1.5Si2O5.5:2.5H2O = -3.00000000 H+ +1.50000000 Mg+2 +2.00000000 Si(OH)4
log_k 13.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Calculated from LOGK298 = -28.80 for Mg1.5Si2O5.5(H2O)2.5(s) = 1.5Mg<2+> + 2SiO2(aq) + 3OH<-> +
# H2O(l) and from the stability constant of H2O(l)
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -3226083.3131119 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
Magnesite
1 Mg(CO3) = +1.00000000 CO3-2 +1.00000000 Mg+2
log_k -7.832
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1027981.774285 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Mercallite
1 K(HSO4) = +1.00000000 H+ +1.00000000 K+ +1.00000000 SO4-2
log_k -1.364
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1034298.3090615 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 811.13918338338 0 -42545.480725458 -284.80921041554 1975863.6049845 0.00014297813212423
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 348.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -811.13918338338 ; b = 0 ; c = -0.00014297813212423 ; d = 42545.480725458 ; e = -1975863.6049845 ; f = 123.69106847869
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -814526.581 15529.13293 -2368.04618 0 0.002737294 37827600
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1841040.6353 15529.13293 -2368.04618 0 0.002737294 37827600
# pcon description (Ca6Al2(SO4)3(OH)12:7H2O(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite13. Thermodynamic data from dehydration
# experiments in water unsaturated conditions.
Meta-ettringite_13H2O
1 Ca6Al2(SO4)3(OH)12:7H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +11.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2
log_k 38.985
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from dehydration experiments in water unsaturated conditions. Exact value was
# used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -10546283.349163 J mol-1, calculation mode CGHF
# DFH298 = -11535269.392 J mol-1, calculation mode CR
# S298 = 1963.9225586543 J mol-1 K-1, calculation mode CR
-analytical_expression 411.78335313277 0 9912.903062501 -164.09662144853 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -411.78335313277 ; b = 0 ; c = 0 ; d = -9912.903062501 ; e = 0 ; f = 71.266257194063
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 189781.20855 7883.5374385868 -1364.383 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -10579029.89155 7883.5374385868 -1364.383 0 0 0
# pcon description (Ca6Al2(SO4)3(OH)12:3H2O(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite9. Thermodynamic data from dehydration
# experiments in water unsaturated conditions.
Meta-ettringite_9H2O
1 Ca6Al2(SO4)3(OH)12:3H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2
log_k 47.992
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from dehydration experiments in water unsaturated conditions. Exact value was
# used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -9546309.8120248 J mol-1, calculation mode CGHF
# DFH298 = -10648890.392 J mol-1, calculation mode CR
# S298 = 649.90061420348 J mol-1 K-1, calculation mode CR
-analytical_expression 515.19500252853 0 -5706.6578731845 -181.07681631269 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -515.19500252853 ; b = 0 ; c = 0 ; d = 5706.6578731845 ; e = 0 ; f = 78.640662125209
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -109253.20475 9863.339689929 -1505.565 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9929503.04045 9863.339689929 -1505.565 0 0 0
Metaschoepite
1 UO3:2H2O = +3.00000000 H2O -2.00000000 H+ +1.00000000 UO2+2
log_k 5.350
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 3
# data description: original reaction in [ALT/BRE2004] UO2<2+> + 2OH<-> + H2O(l) = UO3:2H2O(cr) with logK=22.65+-0.13
# LOGK298 value reference: ALT/YAL2017
# Editor: Richter
# ref. state data
# DFG298 = -1633433.6366346 J mol-1, calculation mode CRLOGK
# DFH298 = -1826100 J mol-1, GUI/FAN2003
# S298 = 188.54 J mol-1 K-1, GUI/FAN2003
Mg(OH)Cl-3-1-8
1 Mg4Cl2(OH)6:8H2O = +2.00000000 Cl- +14.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2
log_k 52.100
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -5106510.5794827 J mol-1, calculation mode CGHF
# DFH298 = -5858941.4210569 J mol-1, calculation mode CR
# S298 = 703.63959139984 J mol-1 K-1, calculation mode CR
-analytical_expression -8.3123895932882 0 18012.064689603 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 333.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 8.3123895932882 ; b = 0 ; c = 0 ; d = -18012.064689603 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 344838.1642 -159.1394 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5059063.52505 -159.1394 0 0 0 0
Mg(OH)Cl-5-1-8
1 Mg6Cl2(OH)10:8H2O = +2.00000000 Cl- +18.00000000 H2O -10.00000000 H+ +6.00000000 Mg+2
log_k 86.735
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -6768124.2837983 J mol-1, calculation mode CGHF
# DFH298 = -7786011.0671483 J mol-1, calculation mode CR
# S298 = 550.3 J mol-1 K-1, calculation mode CR
-analytical_expression 0 0 25860.139874614 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -25860.139874614 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 495088.3374 0 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6768124.87925 0 0 0 0 0
Mg(SeO3):6H2O(cr)
1 Mg(SeO3):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO3-2
log_k -5.900
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# LOGK298 value reference: HAG/MOO2012
# Editor: Bok
# ref. state data
# DFG298 = -2274286.8491324 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
Mg(SeO4):4.5H2O(cr)
1 Mg(SeO4):4.5H2O = +4.50000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2
log_k -0.573
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -1965263.0628096 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 2.8854 -0.0116 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 366.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -2.8854 ; b = 0.0116 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 55.240598611484 0 -0.22208045466598 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1961991.5556 55.240598611484 0 -0.22208045466598 0 0
Mg(SeO4):6H2O(cr)
1 Mg(SeO4):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2
log_k -1.150
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -2324264.1970061 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 0.104189 -0.00294098 0 0 0 -4.24071E-6
# datatype: LOGKT, si unit: -
# temperature range min - max: 281.15 - 363.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -0.104189 ; b = 0.00294098 ; c = 4.24071E-6 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 1.9946845251029 0 -0.056304670307203 -8.1187828009187E-5 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2317702.02975 1.9946845251029 0 -0.056304670307203 -8.1187828009187E-5 0
Mg(SeO4):7H2O(cr)
1 Mg(SeO4):7H2O = +7.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2
log_k -0.520
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -2557810.6418669 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression -8.6297 0.0272 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 281.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 8.6297 ; b = -0.0272 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -165.21445686474 0 0.52074037645816 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2554842.34585 -165.21445686474 0 0.52074037645816 0 0
# pcon description (Mg4Al2(OH)14:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M4A-OH-LDH Tentative data, recommended for alkali
# activated materials
Mg4Al2(OH)14:3H2O_ss(cr)
1 Mg4Al2(OH)14:3H2O = +2.00000000 Al(OH)4- +9.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2
log_k 34.307
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6371355.0245682 J mol-1, calculation mode CGHF
# DFH298 = -7171024.392 J mol-1, calculation mode CR
# S298 = 555.76779932321 J mol-1 K-1, calculation mode CR
-analytical_expression -64.757159118562 0 16457.7757785 17.72708193267 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 64.757159118562 ; b = 0 ; c = 0 ; d = -16457.7757785 ; e = 0 ; f = -7.6987738636052
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 315081.9248 -1239.7671844765 147.392 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6252098.6622 -1239.7671844765 147.392 0 0 0
# pcon description (Mg8Al2(OH)22:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M8A-OH-LDH Tentative data, recommended for alkali
# activated materials
Mg8Al2(OH)22:3H2O_ss(cr)
1 Mg8Al2(OH)22:3H2O = +2.00000000 Al(OH)4- +17.00000000 H2O -14.00000000 H+ +8.00000000 Mg+2
log_k 101.671
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -9705461.9984618 J mol-1, calculation mode CGHF
# DFH298 = -10867963.392 J mol-1, calculation mode CR
# S298 = 812.83122073402 J mol-1 K-1, calculation mode CR
-analytical_expression -149.69014936783 0 43575.141873223 42.518560925418 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 149.69014936783 ; b = 0 ; c = 0 ; d = -43575.141873223 ; e = 0 ; f = -18.465576388376
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 834240.28615 -2865.7979681574 353.521 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9451563.35565 -2865.7979681574 353.521 0 0 0
# pcon description (Mg6Al2(OH)18:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M6A-OH-LDH Tentative data, recommended for alkali
# activated materials
Mg6Al2(OH)18:3H2O_ss(cr)
1 Mg6Al2(OH)18:3H2O = +2.00000000 Al(OH)4- +13.00000000 H2O -10.00000000 H+ +6.00000000 Mg+2
log_k 67.989
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -8038408.511515 J mol-1, calculation mode CGHF
# DFH298 = -9019490.392 J mol-1, calculation mode CR
# S298 = 684.31124908613 J mol-1 K-1, calculation mode CR
-analytical_expression -107.04952346757 0 30008.862746627 30.062745730055 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 107.04952346757 ; b = 0 ; c = 0 ; d = -30008.862746627 ; e = 0 ; f = -13.056084581423
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 574515.67955 -2049.4488658151 249.957 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7851976.43485 -2049.4488658151 249.957 0 0 0
Mirabilite
1 Na2(SO4):10H2O = +10.00000000 H2O +2.00000000 Na+ +1.00000000 SO4-2
log_k -1.228
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3646321.4020305 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -28.124656234905 0.13294449531573 0 0 0 -0.00014332309879433
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 303.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 28.124656234905 ; b = -0.13294449531573 ; c = 0.00014332309879433 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -538.4421493 0 2.545201591 -0.002743898333 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3639313.4433 -538.4421493 0 2.545201591 -0.002743898333 0
Misenite
1 K8(HSO4)6(SO4) = +6.00000000 H+ +8.00000000 K+ +7.00000000 SO4-2
log_k -10.634
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -7528807.8467572 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 0 -0.051382883169635 -1060.8171975263 0 0 9.2736771459495E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 323.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 0 ; b = 0.051382883169635 ; c = -9.2736771459495E-5 ; d = 1060.8171975263 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -20309.1795 0 0 -0.98371727 0.001775431 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7488417.1186 0 0 -0.98371727 0.001775431 0
# pcon description (Ca4Al2(CO3)(OH)12:5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monocarbonate.
Monocarboaluminate
1 Ca4Al2(CO3)(OH)12:5H2O = +2.00000000 Al(OH)4- +1.00000000 CO3-2 +4.00000000 Ca+2 +9.00000000 H2O -4.00000000 H+
log_k 24.539
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7344734.9738674 J mol-1, calculation mode CGHF
# DFH298 = -8256209.392 J mol-1, calculation mode CR
# S298 = 660.5998217923 J mol-1 K-1, calculation mode CR
-analytical_expression 140.01036698816 0 2199.4597210037 -49.64706278542 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -140.01036698816 ; b = 0 ; c = 0 ; d = -2199.4597210037 ; e = 0 ; f = 21.561445410412
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 42108.36335 2680.4798240242 -412.791 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7442696.08545 2680.4798240242 -412.791 0 0 0
# pcon description (Ca4Al2CO9:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monocarbonate9. Thermodynamic data from
# hydration-dehydration experiments.
Monocarboaluminate_9H2O
1 Ca4Al2CO9:9H2O = +2.00000000 Al(OH)4- +1.00000000 CO3-2 +4.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+
log_k 28.537
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact
# value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -6847633.6170747 J mol-1, calculation mode CGHF
# DFH298 = -7624871.392 J mol-1, calculation mode CR
# S298 = 644.31972924588 J mol-1 K-1, calculation mode CR
-analytical_expression 158.24382021679 0 4217.5185506025 -58.135476414124 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -158.24382021679 ; b = 0 ; c = 0 ; d = -4217.5185506025 ; e = 0 ; f = 25.247916609471
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 80743.8308 3029.556857054 -483.368 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6929779.9858 3029.556857054 -483.368 0 0 0
# pcon description (Ca4Al2(SO4)(OH)12:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate12. Thermodynamic data from
# hydration-dehydration experiments.
Monosulfoaluminate
1 Ca4Al2(SO4)(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2
log_k 26.789
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact
# value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7785136.9323444 J mol-1, calculation mode CGHF
# DFH298 = -8764515.392 J mol-1, calculation mode CR
# S298 = 794.99455054305 J mol-1 K-1, calculation mode CR
-analytical_expression 129.17641082566 0 3298.8556238409 -45.849605087973 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -129.17641082566 ; b = 0 ; c = 0 ; d = -3298.8556238409 ; e = 0 ; f = 19.91223048715
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 63156.15145 2473.0651765761 -381.217 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7874893.33495 2473.0651765761 -381.217 0 0 0
# pcon description (Ca4Al2SO10:10.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate10.5. Thermodynamic data from
# hydration-dehydration experiments.
Monosulfoaluminate_10.5H2O
1 Ca4Al2SO10:10.5H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +8.50000000 H2O -4.00000000 H+ +1.00000000 SO4-2
log_k 28.134
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact
# value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7421749.1508965 J mol-1, calculation mode CGHF
# DFH298 = -8317858.392 J mol-1, calculation mode CR
# S298 = 724.39687806964 J mol-1 K-1, calculation mode CR
-analytical_expression 145.90417350251 0 3409.9893744319 -52.216907550776 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -145.90417350251 ; b = 0 ; c = 0 ; d = -3409.9893744319 ; e = 0 ; f = 22.677514811354
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 65283.7923 2793.3159645777 -434.158 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7517055.21995 2793.3159645777 -434.158 0 0 0
# pcon description (Ca4Al2SO10:14H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate14. Thermodynamic data from
# hydration-dehydration experiments.
Monosulfoaluminate_14H2O
1 Ca4Al2SO10:14H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2
log_k 26.764
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact
# value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -8259560.2654236 J mol-1, calculation mode CGHF
# DFH298 = -9327542.392 J mol-1, calculation mode CR
# S298 = 964.32839551754 J mol-1 K-1, calculation mode CR
-analytical_expression 102.9436203764 0 4849.1253117241 -37.359507655893 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -102.9436203764 ; b = 0 ; c = 0 ; d = -4849.1253117241 ; e = 0 ; f = 16.225028021577
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 92835.8581 1970.8418981167 -310.626 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8319494.2605 1970.8418981167 -310.626 0 0 0
# pcon description (Ca4Al2SO10:16H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate16. Thermodynamic data from
# hydration-dehydration experiments.
Monosulfoaluminate_16H2O
1 Ca4Al2SO10:16H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +14.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2
log_k 26.850
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact
# value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -8733350.0065993 J mol-1, calculation mode CGHF
# DFH298 = -9936178.392 J mol-1, calculation mode CR
# S298 = 978.56382726581 J mol-1 K-1, calculation mode CR
-analytical_expression 86.970602059222 0 3920.9977330499 -29.611486425538 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -86.970602059222 ; b = 0 ; c = 0 ; d = -3920.9977330499 ; e = 0 ; f = 12.860105155564
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75066.97925 1665.040590335 -246.205 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8811543.77155 1665.040590335 -246.205 0 0 0
# pcon description (Ca4Al2SO10:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate9. Thermodynamic data from
# hydration-dehydration experiments.
Monosulfoaluminate_9H2O
1 Ca4Al2SO10:9H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2
log_k 30.153
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact
# value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7054514.1537468 J mol-1, calculation mode CGHF
# DFH298 = -7851488.392 J mol-1, calculation mode CR
# S298 = 707.01330688173 J mol-1 K-1, calculation mode CR
-analytical_expression 159.85270529643 0 4550.7830372558 -58.584330285248 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -159.85270529643 ; b = 0 ; c = 0 ; d = -4550.7830372558 ; e = 0 ; f = 25.442851368881
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 87124.135 3060.3587475705 -487.1 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7139504.4031 3060.3587475705 -487.1 0 0 0
Na(H2PO4):2H2O(cr)
1 Na(H2PO4):2H2O = +2.00000000 H2O +2.00000000 H+ +1.00000000 Na+ +1.00000000 PO4-3
log_k -19.160
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: SCH/MUN2013a
# Editor: Scharge
# ref. state data
# DFG298 = -1871090.9214124 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Na(HSO4):H2O(cr)
1 Na(HSO4):H2O = +1.00000000 H2O +1.00000000 H+ +1.00000000 Na+ +1.00000000 SO4-2
log_k -0.160
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1244009.8199912 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -2084.9391815025 -3.2002881826477 -245.31335308506 1136.1197412953 -9.3689034754649 0.0025706509192769
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 333.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 2084.9391815025 ; b = 3.2002881826477 ; c = -0.0025706509192769 ; d = 245.31335308506 ; e = 9.3689034754649 ; f = -493.41053442591
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4696.485816 -39915.83487 9446.267589 -61.26901723 0.0492147102 -179.3661932
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1247794.190716 -39915.83487 9446.267589 -61.26901723 0.0492147102 -179.3661932
Na-Boltwoodite
1 Na(UO2(SiO3OH)):H2O = +1.00000000 H2O -3.00000000 H+ +1.00000000 Na+ +1.00000000 Si(OH)4 +1.00000000 UO2+2
log_k 6.070
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# data description: [SHV/MAZ2011]: specification of uncertainty 0.16 (negative) and 0.26 (positive) for the dissolution
# process; THEREDA: formation reaction with +0.16/-0.26), resp.
# LOGK298 value reference: SHV/MAZ2011
# Editor: Richter
# ref. state data
# DFG298 = -2726179.4930073 J mol-1, calculation mode CRLOGK
# DFH298 = -215800 J mol-1, SHV/MAZ2011
# S298 = 9454.2160768315 J mol-1 K-1, calculation mode CGHF
Na-Compreignacite
1 Na2(UO2)6O4(OH)6:7H2O = +17.00000000 H2O -14.00000000 H+ +2.00000000 Na+ +6.00000000 UO2+2
log_k 39.400
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# data description: [GOR/FEI2008]: specification of uncertainty 1.10 (positive) and 0.70 (negative) for 1 sigma; here:
# 2sigma
# LOGK298 value reference: GOR/FEI2008
# Editor: Richter
# ref. state data
# DFG298 = -10045698.583882 J mol-1, calculation mode CRLOGK
# DFH298 = -10936400 J mol-1, KUB/HEL2006
# S298 = 1697.8768119463 J mol-1 K-1, calculation mode CGHF
Na-Weeksite
1 Na2((UO2)2(Si2O5)3):4H2O = -5.00000000 H2O -6.00000000 H+ +2.00000000 Na+ +6.00000000 Si(OH)4 +2.00000000 UO2+2
log_k 1.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: [GUI/FAN2003]: not selected as recommended but as guidance value for scoping calculations
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -9089843.8818636 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Na2(CO3):7H2O(cr)
1 Na2(CO3):7H2O = +1.00000000 CO3-2 +7.00000000 H2O +2.00000000 Na+
log_k -0.455
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2714383.485375 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Na2(HPO4):12H2O(cr)
1 Na2(HPO4):12H2O = +12.00000000 H2O +1.00000000 H+ +2.00000000 Na+ +1.00000000 PO4-3
log_k -14.170
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: SCH/MUN2013a
# Editor: Scharge
# ref. state data
# DFG298 = -4475963.8461781 J mol-1, calculation mode CRLOGK
# DFH298 = -5309837.5180781 J mol-1, calculation mode CGHF
# S298 = 621.58 J mol-1 K-1, WAT/STA1967
# pcon description (Na2(HPO4):7H2O(cr)): logK for original reaction: 1.406
Na2(HPO4):7H2O(cr)
1 Na2(HPO4):7H2O = +7.00000000 H2O +1.00000000 H+ +2.00000000 Na+ +1.00000000 PO4-3
log_k -13.756
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Original equation: 2Na<+> + HPO4<2-> + 7H2O = Na2HPO4:7H2O(cr) log K = 1.406
# LOGK298 value reference: SCH/MUN2015
# Editor: Bok
# ref. state data
# DFG298 = -3287899.1362773 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
Na2(SeO3)(cr)
1 Na2(SeO3) = +2.00000000 Na+ +1.00000000 SeO3-2
log_k 2.015
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -874794.81811739 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 14.4551 -0.063691 0 0 0 7.36799E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 313.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -14.4551 ; b = 0.063691 ; c = -7.36799E-5 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 276.74096381398 0 -1.2193557101837 0.0014105918699779 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -886298.16005 276.74096381398 0 -1.2193557101837 0.0014105918699779 0
Na2(SeO3):5H2O(cr)
1 Na2(SeO3):5H2O = +5.00000000 H2O +2.00000000 Na+ +1.00000000 SeO3-2
log_k 0.751
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -2067715.5199562 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression -741.455 -1.23387 0 409.66799997158 0 0.0010843
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 313.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 741.455 ; b = 1.23387 ; c = -0.0010843 ; d = 0 ; e = 0 ; f = -177.9165518
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -14195.057199514 3406.1886824437 -23.622276775751 0.020758779051235 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2071999.74055 -14195.057199514 3406.1886824437 -23.622276775751 0.020758779051235 0
Na2(SeO4)(cr)
1 Na2(SeO4) = +2.00000000 Na+ +1.00000000 SeO4-2
log_k 0.807
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -958785.78697241 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 2.84759 -0.0101888 0 0 0 1.12152E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 293.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -2.84759 ; b = 0.0101888 ; c = -1.12152E-5 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 54.516731198474 0 -0.19506321866386 0.00021471350992844 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -963390.78865 54.516731198474 0 -0.19506321866386 0.00021471350992844 0
Na2(SeO4):10H2O(cr)
1 Na2(SeO4):10H2O = +10.00000000 H2O +2.00000000 Na+ +1.00000000 SeO4-2
log_k -0.599
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -3338215.6683267 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 14.3231 0 -4449.16 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 303.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -14.3231 ; b = 0 ; c = 0 ; d = 4449.16 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -85178.575489801 274.21384139882 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3419972.5251398 274.21384139882 0 0 0 0
# pcon description (Na2(SeO4):7.5H2O(cr)): metastable phase below T = 20 °C
Na2(SeO4):7.5H2O(cr)
1 Na2(SeO4):7.5H2O = +7.50000000 H2O +2.00000000 Na+ +1.00000000 SeO4-2
log_k 0.048
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -2741669.7735741 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression 6.719 0 -1988.99 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 293.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -6.719 ; b = 0 ; c = 0 ; d = 1988.99 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -38078.948579835 128.63435990523 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2780022.1079798 128.63435990523 0 0 0 0
Na2Ca(SeO4)2:6H2O(cr)
1 Na2Ca(SeO4)2:6H2O = +1.00000000 Ca+2 +6.00000000 H2O +2.00000000 Na+ +2.00000000 SeO4-2
log_k -2.994
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -3395614.859849 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
-analytical_expression -2.9942 0 0 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 2.9942 ; b = 0 ; c = 0 ; d = 0 ; e = 0 ; f = 0
# LOGKT value reference: BOK2020
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -57.323560117317 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3378523.8404 -57.323560117317 0 0 0 0
Na2Ca5(SO4)6:3H2O(cr)
1 Na2Ca5(SO4)6:3H2O = +5.00000000 Ca+2 +3.00000000 H2O +2.00000000 Na+ +6.00000000 SO4-2
log_k -22.722
# Notice: value was extrapolated from tp function
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -8593080.4138142 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 546.66362911343 0 -23668.368585611 -198.02549354982 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 308.15 - 348.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -546.66362911343 ; b = 0 ; c = 0 ; d = 23668.368585611 ; e = 0 ; f = 86.001379124856
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -453127.21852381 10465.7897663 -1646.48296612 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8916511.6931238 10465.7897663 -1646.48296612 0 0 0
Na3(HSO4)(SO4)(cr)
1 Na3(HSO4)(SO4) = +1.00000000 H+ +3.00000000 Na+ +2.00000000 SO4-2
log_k -0.634
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2277489.2256807 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -11519.940283365 -6.0776274585873 246146.80517292 4955.7505755006 0 0.0027346034769501
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 11519.940283365 ; b = 6.0776274585873 ; c = -0.0027346034769501 ; d = -246146.80517292 ; e = 0 ; f = -2152.2551286288
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 4712442.126 -220547.4568 41204.58816 -116.3552281 0.0523535563 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 2438574.4549 -220547.4568 41204.58816 -116.3552281 0.0523535563 0
Na3(PO4):12H2O(cr)
1 Na3(PO4):12H2O = +12.00000000 H2O +3.00000000 Na+ +1.00000000 PO4-3
log_k -3.313
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 1
# LOGK298 value reference: SCH/MUN2013a
# Editor: Scharge
# ref. state data
# DFG298 = -4675944.5273484 J mol-1, calculation mode CRLOGK
# DFH298 = -5480300 J mol-1, GLU/MED1981
# S298 = 706.54452540141 J mol-1 K-1, calculation mode CGHF
Na3[NpO2(CO3)2](cr)
1 Na3(NpO2(CO3)2) = +2.00000000 CO3-2 +3.00000000 Na+ +1.00000000 NpO2+
log_k -14.220
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2830591.7113797 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Na4Mg3(SeO4)5:18H2O(cr)
1 Na4Mg3(SeO4)5:18H2O = +18.00000000 H2O +3.00000000 Mg+2 +4.00000000 Na+ +5.00000000 SeO4-2
log_k -3.940
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# LOGK298 value reference: HAG/MOO2012
# Editor: Bok
# ref. state data
# DFG298 = -8902377.3521518 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
NaAm(CO3)2:5H2O(cr)
1 NaAm(CO3)2:5H2O = +1.00000000 Am+3 +2.00000000 CO3-2 +5.00000000 H2O +1.00000000 Na+
log_k -21.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -3222020.6072493 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
NaCm(CO3)2:5H2O(cr)
1 NaCm(CO3)2:5H2O = +2.00000000 CO3-2 +1.00000000 Cm+3 +5.00000000 H2O +1.00000000 Na+
log_k -21.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 2, 2
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -3219259.1932493 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
NaNpO2(CO3):3.5H2O(cr)
1 NaNpO2(CO3):3.5H2O = +1.00000000 CO3-2 +3.50000000 H2O +1.00000000 Na+ +1.00000000 NpO2+
log_k -11.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -2590397.3615901 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Nahcolite
1 Na(HCO3) = +1.00000000 CO3-2 +1.00000000 H+ +1.00000000 Na+
log_k -10.728
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -851090.4983 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Natron
1 Na2(CO3):10H2O = +1.00000000 CO3-2 +10.00000000 H2O +2.00000000 Na+
log_k -0.818
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3427876.939999 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Nd(OH)3(am)
1 Nd(OH)3 = +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3
log_k 17.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1284940.6583682 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Nd(OH)3(cr)
# 1 Nd(OH)3 = +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3
# log_k 16.000
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: NEC/ALT2009
# Editor: Marquardt
# ref. state data
# DFG298 = -1291790.3088053 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
Nesquehonite
1 Mg(CO3):3H2O = +1.00000000 CO3-2 +3.00000000 H2O +1.00000000 Mg+2
log_k -5.164
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1724172.218345 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Ningyoite
1 Ca(U(PO4)2):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +2.00000000 PO4-3 +1.00000000 U+4
log_k -55.920
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 4
# data description: original reaction Ca<2+> + U<4+> + 2H3PO4<0> + 2H2O = CaU(PO4)2:2H2O(cr)+6H<+>, mean of 4 log K
# (12.97,13.59,11.57,11.96)=12.52; S=36cal/mol K questionable (revised by [LAN1978] 70 cal/mol K)
# LOGK298 value reference: MUT1965
# Editor: Richter
# ref. state data
# DFG298 = -3927122.4817444 J mol-1, calculation mode CRLOGK
# DFH298 = -4275388.5152444 J mol-1, calculation mode CGHF
# S298 = 293 J mol-1 K-1, LAN1978
Np(OH)4(am)
1 Np(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Np+4
log_k -0.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Original reaction: Np<4+> + 4OH<-> --> 2H2O(l) + NpO2(am,hyd); logK=56.7
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1444330.5503216 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Np2O5(cr)
# 1 Np2O5 = +1.00000000 H2O -2.00000000 H+ +2.00000000 NpO2+
# log_k 3.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 4
# LOGK298 value reference: ALT/BRE2004
# Editor: Marquardt
# ref. state data
# DFG298 = -2033834.028598 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# NpO2(OH)_aged(s)
# 1 NpO2(OH) = +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+
# log_k 4.700
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1118077.6441547 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
NpO2(OH)_fresh(am)
1 NpO2(OH) = +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+
log_k 5.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1114652.8189361 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (NpO2.5_hyd(s)): The species is equivalent with Np2O5(s)! Use this species with care, because it will be not in
# equilibrium in certain aquatic systems!
NpO2.5_hyd(s)
1 NpO2.5 = +0.50000000 H2O -1.00000000 H+ +1.00000000 NpO2+
log_k 3.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 3, 1, 4
# data description: The species is equivalent with Np2O5(s)! Use this species with care, because it will be not in
# equilibrium in several aquatic systems!
# LOGK298 value reference: ALT/BRE2004
# Editor: Marquardt
# ref. state data
# DFG298 = -1007498.744948 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Picromerite
1 K2Mg(SO4)2:6H2O = +6.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SO4-2
log_k -4.334
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -3955986.1842832 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 0.91955613347638 0 -1566.4743318196 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 323.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -0.91955613347638 ; b = 0 ; c = 0 ; d = 1566.4743318196 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -29989.90633 17.6047585 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3961235.04303 17.6047585 0 0 0 0
Pirssonite
1 Na2Ca(CO3)2:2H2O = +2.00000000 CO3-2 +1.00000000 Ca+2 +2.00000000 H2O +2.00000000 Na+
log_k -9.239
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2659525.873864 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Polyhalite
1 K2MgCa2(SO4)4:2H2O = +2.00000000 Ca+2 +2.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +4.00000000 SO4-2
log_k -14.132
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -5656968.6001475 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -35.688476438812 0.15686265013816 0 0 0 -0.00028361694298935
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 35.688476438812 ; b = -0.15686265013816 ; c = 0.00028361694298935 ; d = 0 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -683.2503053 0 3.003110928 -0.00542980206 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5576305.1699 -683.2503053 0 3.003110928 -0.00542980206 0
Portlandite
1 Ca(OH)2 = +1.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+
log_k 22.870
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -896542.09202696 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 375.10104763535 0.25090688653806 0 -167.72076815029 0 -0.00013526861504049
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -375.10104763535 ; b = -0.25090688653806 ; c = 0.00013526861504049 ; d = 0 ; e = 0 ; f = 72.840204108246
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 7181.2509495777 -1394.5143267856 4.80357314 -0.0025896965 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1027086.7857 7181.2509495777 -1394.5143267856 4.80357314 -0.0025896965 0
Pu(OH)4(am)
1 Pu(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Pu+4
log_k -2.330
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Original reaction: 4OH<-> + Pu<4+> --> 2H2O(l) + PuO2(am,hyd); logK=58.33 (GUI/FAN2003)
# LOGK298 value reference: GUI/FAN2003
# Editor: Marquardt
# ref. state data
# DFG298 = -1439849.002332 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Rutherfordine
1 UO2(CO3) = +1.00000000 CO3-2 +1.00000000 UO2+2
log_k -14.760
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1564701.1873764 J mol-1, calculation mode CRLOGK
# DFH298 = -1691301.6403764 J mol-1, calculation mode CGHF
# S298 = 144.2 J mol-1 K-1, GUI/FAN2003
# pcon description (Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, tricarboalu03. Small differences between the
# composition of this Pcon and that in LOT/KUL2019 are due to a small charge imbalance in the latter
# which had to be corrected for THEREDA.
Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr)
1 Ca1.999998Al0.666668CO3(OH)4:8.666667H2O = +0.66666800 Al(OH)4- +1.00000000 CO3-2 +1.99999800 Ca+2 +9.99999500 H2O -1.33332800 H+
log_k 3.174
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -4857269.7931815 J mol-1, calculation mode CGHF
# DFH298 = -5599003.2833109 J mol-1, calculation mode CR
# S298 = 620.94438292482 J mol-1 K-1, calculation mode CR
-analytical_expression 82.318338257948 0 -2586.0630692773 -28.479489470817 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -82.318338257948 ; b = 0 ; c = 0 ; d = 2586.0630692773 ; e = 0 ; f = 12.368485124597
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -49509.83295 1575.973619627 -236.793 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4924896.9297476 1575.973619627 -236.793 0 0 0
# pcon description (Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite03_ss. Small differences between the
# composition of this Pcon and that in LOT/KUL2019 are due to a small charge imbalance in the latter
# which had to be corrected for THEREDA.
Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr)
1 Ca1.999998Al0.666668SO4(OH)4:8.666667H2O = +0.66666800 Al(OH)4- +1.99999800 Ca+2 +9.99999500 H2O -1.33332800 H+ +1.00000000 SO4-2
log_k 3.720
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -5070257.927481 J mol-1, calculation mode CGHF
# DFH298 = -5846343.2833109 J mol-1, calculation mode CR
# S298 = 634.61766080339 J mol-1 K-1, calculation mode CR
-analytical_expression 83.271307095041 0 -3192.0482052606 -27.822565611203 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -83.271307095041 ; b = 0 ; c = 0 ; d = 3192.0482052606 ; e = 0 ; f = 12.083186717337
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -61111.33765 1594.2180810601 -231.331 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5152603.1559476 1594.2180810601 -231.331 0 0 0
# pcon description (Ca4Al2(SO4)(OH)12:6H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate12
Ca4Al2(SO4)(OH)12:6H2O_ss(cr)
1 Ca4Al2(SO4)(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2
log_k 26.789
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: BAQ/MAT2014. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7785136.9323444 J mol-1, calculation mode CGHF
# DFH298 = -8764515.392 J mol-1, calculation mode CR
# S298 = 794.99455054305 J mol-1 K-1, calculation mode CR
-analytical_expression 129.17644304524 0 3298.8556238409 -45.849605087973 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -129.17644304524 ; b = 0 ; c = 0 ; d = -3298.8556238409 ; e = 0 ; f = 19.91223048715
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 63156.15145 2473.0657934156 -381.217 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7874893.33495 2473.0657934156 -381.217 0 0 0
# pcon description (Ca4Al2(OH)14:6H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH13
Ca4Al2(OH)14:6H2O_ss(cr)
1 Ca4Al2(OH)14:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -6.00000000 H+
log_k 58.760
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7332921.4769598 J mol-1, calculation mode CGHF
# DFH298 = -8268507.392 J mol-1, calculation mode CR
# S298 = 835.3494648997 J mol-1 K-1, calculation mode CR
-analytical_expression 55.324904978393 0 15044.874910155 -19.004607607664 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -55.324904978393 ; b = 0 ; c = 0 ; d = -15044.874910155 ; e = 0 ; f = 8.2535962147451
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 288032.1259 1059.1879355132 -158.014 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7380293.4974 1059.1879355132 -158.014 0 0 0
Saleeite
1 Mg((UO2)2(PO4)2) = +1.00000000 Mg+2 +2.00000000 PO4-3 +2.00000000 UO2+2
log_k -46.320
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 4, 1, 4
# data description: original reaction: Mg<2+>+2UO2OH<->+2H2PO4<->+8H2O(l)=Mg(UO2)2(PO4)2:10H2O(cr)+2H<+>, original value
# logK=17.7
# LOGK298 value reference: MUT/HIR1968
# Editor: Richter
# ref. state data
# DFG298 = -4675855.6855722 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# pcon description (SeO2(cr)): Data added to calculate the dissolution of oxidic SeO2(cr) only. Phase will not form from aqueous
# solution.
# SeO2(cr)
# 1 SeO2 = -1.00000000 H2O +2.00000000 H+ +1.00000000 SeO3-2
# log_k -8.154
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CF
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -171796.9412 J mol-1, calculation mode CGHF
# DFH298 = -225390 J mol-1, OLI/NOL2005
# S298 = 67.49 J mol-1 K-1, OLI/NOL2005
#
# -analytical_expression -7.4429872835325 0 -212.06728917605 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 6, 6, 6
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 7.4429872835325 ; b = 0 ; c = 0 ; d = 212.06728917605 ; e = 0 ; f = 0
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4060 -142.495 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -129312.05695 -142.495 0 0 0 0
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# pcon description (SeO3(cr)): Data added to calculate the dissolution of oxidic SeO3(cr) only. Phase will not form from aqueous
# solution.
# SeO3(cr)
# 1 SeO3 = -1.00000000 H2O +2.00000000 H+ +1.00000000 SeO4-2
# log_k 20.356
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CF
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = -86154.0443 J mol-1, calculation mode CGHF
# DFH298 = -163100 J mol-1, OLI/NOL2005
# S298 = 91.74 J mol-1 K-1, OLI/NOL2005
#
# -analytical_expression -6.7237344332975 0 8073.7046522027 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 6, 6, 6
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 6.7237344332975 ; b = 0 ; c = 0 ; d = -8073.7046522027 ; e = 0 ; f = 0
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 154570 -128.725 0 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -47774.68555 -128.725 0 0 0 0
Sepiolite
1 Mg2Si3O7.5(OH):3H2O = -0.50000000 H2O -4.00000000 H+ +2.00000000 Mg+2 +3.00000000 Si(OH)4
log_k 15.910
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: ALT/BRE2011
# Editor: Thoenen
# ref. state data
# DFG298 = -4628915.3122431 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
SiO2:2H2O(am)
1 SiO2:2H2O = +1.00000000 Si(OH)4
log_k -2.714
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -1324672.4268703 J mol-1, calculation mode CRLOGK
# DFH298 = -1476317 J mol-1, HUM/BER2002
# S298 = 181.85560949274 J mol-1 K-1, calculation mode CGHF
-analytical_expression -8.476 0 -485.24 3.0679999988967 0 -2.268E-6
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Note that [GUN/ARN2000] assume waterfree amorphous silica SiO2(am), leading toa different formation
# reaction.
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 8.476 ; b = 0 ; c = 2.268E-6 ; d = 485.24 ; e = 0 ; f = -1.33241547
# LOGKT value reference: GUN/ARN2000
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9289.8551570793 -162.27189084042 25.508916670826 0 -4.3420557860555E-5 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1318473.2404921 -162.27189084042 25.508916670826 0 -4.3420557860555E-5 0
SiO2_alpha_Qtz(cr)
1 SiO2 = -2.00000000 H2O +1.00000000 Si(OH)4
log_k -3.746
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Thoenen
# ref. state data
# DFG298 = -856287.03927025 J mol-1, calculation mode CRLOGK
# DFH298 = -910700 J mol-1, COX/WAG1989
# S298 = 41.460035452796 J mol-1 K-1, calculation mode CGHF
-analytical_expression -34.188 0 197.47 12.245000000218 0 -5.851E-6
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 34.188 ; b = 0 ; c = 5.851E-6 ; d = -197.47 ; e = 0 ; f = -5.317935931
# LOGKT value reference: GUN/ARN2000
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 3780.5368433527 -654.52470552763 101.81117495181 0 -0.00011201661553885 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -831122.21629165 -654.52470552763 101.81117495181 0 -0.00011201661553885 0
Sklodowskite
1 Mg((UO2)2(SiO3OH)2):6H2O = +6.00000000 H2O -6.00000000 H+ +1.00000000 Mg+2 +2.00000000 Si(OH)4 +2.00000000 UO2+2
log_k 14.480
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 3, 3, 4
# data description: ATTENTION: [HEM1982] estimated DFG298=-6319+-25kJ/mol; no logK from solubility experiments are
# available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so
# the logK should be used with reservation
# LOGK298 value reference: HEM1982
# Editor: Richter
# ref. state data
# DFG298 = -6319032.7765623 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Soddyite
1 (UO2)2(SiO4):2H2O = +2.00000000 H2O -4.00000000 H+ +1.00000000 Si(OH)4 +2.00000000 UO2+2
log_k 6.200
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: mean of values of [MOL/GEI1996] (−5.74 ± 0.21) and [NGU/SIL1992] (−6.7 ± 0.5) with increased
# uncertainty, no recommendation in [GUI/FAN2003] but suggestion as guidance level; validation by
# [GOR/MAZ2007] (logK=-6.43+0.37/-0.2; uncertainty 1sigma)
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3653175.5833433 J mol-1, calculation mode CRLOGK
# DFH298 = -4045400 J mol-1, GOR/MAZ2007
# S298 = 90.802860450444 J mol-1 K-1, calculation mode CGHF
SrCl2:6H2O(cr)
1 SrCl2:6H2O = +2.00000000 Cl- +6.00000000 H2O +1.00000000 Sr+2
log_k 1.807
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: SCH2016
# Editor: Scharge
# ref. state data
# DFG298 = -2238830.0477169 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# pcon description (Ca2Al2SiO7:8H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite
Ca2Al2SiO7:8H2O_ss(cr)
1 Ca2Al2SiO7:8H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +3.00000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4
log_k 4.113
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the
# reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -5714156.7080982 J mol-1, calculation mode CGHF
# DFH298 = -6368839.6083 J mol-1, calculation mode CR
# S298 = 546.85279321892 J mol-1 K-1, calculation mode CR
-analytical_expression 11.402514069791 0 1366.8997255818 -4.7987193472616 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -11.402514069791 ; b = 0 ; c = 0 ; d = -1366.8997255818 ; e = 0 ; f = 2.0840573327181
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 26169.11315 218.29961284089 -39.899 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5711464.743585 218.29961284089 -39.899 0 0 0
# pcon description (Ca2Al2SiO7:7H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite7. Thermodynamic data from
# hydration-dehydration experiments.
Ca2Al2SiO7:7H2O_ss(cr)
1 Ca2Al2SiO7:7H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4
log_k 4.814
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -5473015.059347 J mol-1, calculation mode CGHF
# DFH298 = -6075640.6083 J mol-1, calculation mode CR
# S298 = 488.19800485334 J mol-1 K-1, calculation mode CR
-analytical_expression 23.157602259936 0 1202.2541714514 -9.042866025779 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -23.157602259936 ; b = 0 ; c = 0 ; d = -1202.2541714514 ; e = 0 ; f = 3.9272668155862
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 23016.99595 443.3492102466 -75.187 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5477476.544685 443.3492102466 -75.187 0 0 0
# pcon description (Ca2Al2SiO7:5.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite5.5. Thermodynamic data from
# hydration-dehydration experiments.
Straetlingite_5.5H2O
1 Ca2Al2SiO7:5.5H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4
log_k 7.096
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded
# value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -5104278.8489488 J mol-1, calculation mode CGHF
# DFH298 = -5612366.6083 J mol-1, calculation mode CR
# S298 = 455.39530487592 J mol-1 K-1, calculation mode CR
-analytical_expression 37.90802831895 0 2181.4892015989 -15.409086043555 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP2
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -37.90802831895 ; b = 0 ; c = 0 ; d = -2181.4892015989 ; e = 0 ; f = 6.6920810398884
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 41764.32015 725.74415211752 -128.119 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5103018.746335 725.74415211752 -128.119 0 0 0
Sylvite
1 KCl = +1.00000000 Cl- +1.00000000 K+
log_k 0.915
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -408505.9282844 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 304.77676968573 0.13790334257568 -8489.1470608957 -125.4761728306 0 -6.7749124336097E-5
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 473.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -304.77676968573 ; b = -0.13790334257568 ; c = 6.7749124336097E-5 ; d = 8489.1470608957 ; e = 0 ; f = 54.493609470667
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -162523.3941 5834.903636 -1043.271639 2.640137947 -0.0012970464 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -576251.322025 5834.903636 -1043.271639 2.640137947 -0.0012970464 0
Syngenite
1 K2Ca(SO4)2:H2O = +1.00000000 Ca+2 +1.00000000 H2O +2.00000000 K+ +2.00000000 SO4-2
log_k -7.367
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2885025.2116945 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -151158.64948956 -86.823298283915 3119446.3473134 65742.718563954 0 0.043860422598123
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 151158.64948956 ; b = 86.823298283915 ; c = -0.043860422598123 ; d = -3119446.3473134 ; e = 0 ; f = -28551.699897644
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 59721312.9236 -2893908.7268 546617.8335 -1662.21848 0.8397009377 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 56878338.3454 -2893908.7268 546617.8335 -1662.21848 0.8397009377 0
Tachyhydrite
1 Mg2CaCl6:12H2O = +1.00000000 Ca+2 +6.00000000 Cl- +12.00000000 H2O +2.00000000 Mg+2
log_k 17.556
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -4996339.7666944 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression -1002.2661367653 -1.7625936147928 -25.117725014436 573.81702459558 0 0.0014123757521892
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 1002.2661367653 ; b = 1.7625936147928 ; c = -0.0014123757521892 ; d = 25.117725014436 ; e = 0 ; f = -249.205567404
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -480.8749209 -19188.22859 4771.001651 -33.74457936 0.0270397131 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5097031.2981709 -19188.22859 4771.001651 -33.74457936 0.0270397131 0
TcO2:0.6H2O
1 TcO2:0.6H2O = -0.40000000 H2O +1.00000000 TcO(OH)2
log_k -8.800
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# LOGK298 value reference: YAL/GAO2016
# Editor: Gaona
# ref. state data
# DFG298 = -523622.11376001 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotYetDetermined
# S298 = -, NotYetDetermined
Th(OH)4_aged(am)
1 Th(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4
log_k 8.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: Original reaction: 4OH<-> + Th<4+> --> 2H2O(l) + ThO2(am,hyd,aged); logK=47.5 (RAN/FUG2008)
# LOGK298 value reference: RAN/FUG2008
# Editor: Marquardt
# ref. state data
# DFG298 = -1604825.5101372 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# Th(OH)4_fresh(am)
# 1 Th(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4
# log_k 9.300
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: 4OH<-> + Th<4+> --> 2H2O(l) + ThO2(am,hyd,fresh) ; logK=46.7 (RAN/FUG2008)
# LOGK298 value reference: RAN/FUG2008
# Editor: Marquardt
# ref. state data
# DFG298 = -1600259.0765124 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
#
# pcon description (Ca3(SiO3)(SO4)(CO3):15H2O(cr)): Original reaction from LOT/KUL2019, Table B2, thaumasite
Thaumasite
1 Ca3(SiO3)(SO4)(CO3):15H2O = +1.00000000 CO3-2 +3.00000000 Ca+2 +14.00000000 H2O -2.00000000 H+ +1.00000000 SO4-2 +1.00000000 Si(OH)4
log_k -0.917
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: exact value was used instead of rounded value given in the reference.
# LOGK298 value reference: LOT/KUL2019
# Editor: Thoenen
# ref. state data
# DFG298 = -7564704.808582 J mol-1, calculation mode CGHF
# DFH298 = -8700746.2163 J mol-1, calculation mode CR
# S298 = 895.67244803623 J mol-1 K-1, calculation mode CR
-analytical_expression 167.23392872987 0 -8544.4088860229 -56.373616725459 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# internally calculated, calculation mode: CXTERMEXTRAP
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -167.23392872987 ; b = 0 ; c = 0 ; d = 8544.4088860229 ; e = 0 ; f = 24.482750668796
# Editor: Thoenen
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -163581.56985 3201.6712868886 -468.719 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7723052.110185 3201.6712868886 -468.719 0 0 0
Thenardite
1 Na2(SO4) = +2.00000000 Na+ +1.00000000 SO4-2
log_k -0.287
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1269551.3395426 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 93.073968674702 0.0020388855766128 -3908.9785529183 -32.677596981177 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 473.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -93.073968674702 ; b = -0.0020388855766128 ; c = 0 ; d = 3908.9785529183 ; e = 0 ; f = 14.191700050784
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -74836.78364 1781.886588 -271.6978801 0.0390341458 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1342747.06594 1781.886588 -271.6978801 0.0390341458 0 0
Thermonatrite
1 Na2(CO3):H2O = +1.00000000 CO3-2 +1.00000000 H2O +2.00000000 Na+
log_k 0.484
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -1286181.89487 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Trona
1 Na3(CO3)(HCO3):2H2O = +2.00000000 CO3-2 +2.00000000 H2O +1.00000000 H+ +3.00000000 Na+
log_k -11.379
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2380892.82585 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Trona-K
1 K2Na(HCO3)(CO3):2H2O = +2.00000000 CO3-2 +2.00000000 H2O +1.00000000 H+ +2.00000000 K+ +1.00000000 Na+
log_k -9.099
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -2408988.290489 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
U(HPO4)2:4H2O(cr)
1 U(HPO4)2:4H2O = +4.00000000 H2O +2.00000000 H+ +2.00000000 PO4-3 +1.00000000 U+4
log_k -55.194
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 4H2O + 2H3PO4<0-> + U<4+> = U(HPO4)2:4H2O(cr) + 4H<+>; original value 11.79
# +-0.1500
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -3844452.92193 J mol-1, calculation mode CRLOGK
# DFH298 = -4334817.84173 J mol-1, calculation mode CGHF
# S298 = 372 J mol-1 K-1, GUI/FAN2003
U(OH)2(SO4)(cr)
1 U(OH)2(SO4) = +2.00000000 H2O -2.00000000 H+ +1.00000000 SO4-2 +1.00000000 U+4
log_k -3.168
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 2OH-<> + SO4<2-> + U<4+> = U(OH)2(SO4)(cr); original value 31.170 +-0.500
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1766227.5695294 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
U(OH)4(am)
1 U(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 U+4
log_k 1.500
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 1
# data description: original reaction: U<4+> + 4OH<-> = UO2(am,hyd)+2H2O, logK=-54.5+-1.0
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -1469858.5662291 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
UO2(SO4):2.5H2O(cr)
1 UO2(SO4):2.5H2O = +2.50000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2
log_k -1.589
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# data description: remark in [GUI/FAN2003]: internally calculated from DRG
# Editor: Richter
# ref. state data
# DFG298 = -2298475.99875 J mol-1, calculation mode CRLOGK
# DFH298 = -2607000 J mol-1, GUI/FAN2003
# S298 = 246.0554293141 J mol-1 K-1, calculation mode CGHF
UO2(SO4):3.5H2O(cr)
1 UO2(SO4):3.5H2O = +3.50000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2
log_k -1.585
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# data description: calculated from DRG298
# Editor: Richter
# ref. state data
# DFG298 = -2535596.31485 J mol-1, calculation mode CRLOGK
# DFH298 = -2901600 J mol-1, GUI/FAN2003
# S298 = 286.52362485326 J mol-1 K-1, calculation mode CGHF
UO2(SO4):3H2O(cr)
1 UO2(SO4):3H2O = +3.00000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2
log_k -1.504
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: 0.5H2O(g) + UO2SO4:3H2O=UO2SO4:3.5H2O(cr) , original value 0.831+-0.023; with
# H2O(g) = H2O(l) logK = 1.50 +- 0.03 and UO2<2+> + SO4<-2> + 3.5 H2O = UO2SO4:3.5H2O logK = 1.585
# +- 0.019
# LOGK298 value reference: GUI/FAN2003
# Editor: Richter
# ref. state data
# DFG298 = -2416561.0520145 J mol-1, calculation mode CRLOGK
# DFH298 = -2751500 J mol-1, GUI/FAN2003
# S298 = 274.08726384203 J mol-1 K-1, calculation mode CGHF
# ATTENTION: PCON is not included in data block because of the following reasons:
# equilibrium constraint: Dissociation
# disabled because no reversible thermodynamic equilibrium is expected.
# pcon description (UO2(cr)): logK calculated from thermochemical data [GUI/FAN2003], not suitable for solubility predictions in
# geochemical modelling!
# Uraninite
# 1 UO2 = +2.00000000 H2O -4.00000000 H+ +1.00000000 U+4
# log_k -4.852
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CF
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: -1, -1, -1
# data description: logK calculated from thermochemical data [GUI/FAN2003], not suitable for solubility predictions!,
# solubilty is too low compared to experimental solubility measurements!
# Editor: Richter
# ref. state data
# DFG298 = -1031833.2957 J mol-1, calculation mode CGHF
# DFH298 = -1085000 J mol-1, GUI/FAN2003
# S298 = 77.03 J mol-1 K-1, GUI/FAN2003
#
Uranophane
1 Ca((UO2)2(SiO3OH)2):5H2O = +1.00000000 Ca+2 +5.00000000 H2O -6.00000000 H+ +2.00000000 Si(OH)4 +2.00000000 UO2+2
log_k 10.820
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 2, 1, 4
# data description: [SHV/MAZ2011]: specification of uncertainty for the formation reaction 0.62 (positive) and 0.29
# (negative), resp.; no neutral complex given
# LOGK298 value reference: SHV/MAZ2011
# Editor: Richter
# ref. state data
# DFG298 = -6200214.9162955 J mol-1, calculation mode CRLOGK
# DFH298 = -322200 J mol-1, SHV/MAZ2011
# S298 = 22422.440632552 J mol-1 K-1, calculation mode CGHF
Vanthoffite
1 MgNa6(SO4)4 = +1.00000000 Mg+2 +6.00000000 Na+ +4.00000000 SO4-2
log_k -1.328
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -5010691.8183598 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
-analytical_expression 31.984789315281 -0.078258186126696 -2975.6262274557 0 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 298.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -31.984789315281 ; b = 0.078258186126696 ; c = 0 ; d = 2975.6262274557 ; e = 0 ; f = 0
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -56967.8992 612.343794 0 -1.498240746 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5060078.3729 612.343794 0 -1.498240746 0 0
Weeksite
1 K2((UO2)2(Si2O5)3):4H2O = -5.00000000 H2O -6.00000000 H+ +2.00000000 K+ +6.00000000 Si(OH)4 +2.00000000 UO2+2
log_k 16.910
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: 3, 3, 4
# data description: ATTENTION: [HEM1982] estimated DFG298=-9043+-25kJ/mol; no logK from solubility experiments are
# available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so
# the logK should be used with reservation
# LOGK298 value reference: HEM1982
# Editor: Richter
# ref. state data
# DFG298 = -9042996.2851672 J mol-1, calculation mode CRLOGK
# DFH298 = -, NotApplicable
# S298 = -, NotApplicable
Zippeite
1 K3((UO2)4(SO4)2O3(OH)):3.3H2O = +7.30000000 H2O -7.00000000 H+ +3.00000000 K+ +2.00000000 SO4-2 +4.00000000 UO2+2
log_k 4.140
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# LOGK298 value reference: SHA/SZY2016
# Editor: Richter
# ref. state data
# DFG298 = -7853233.533922 J mol-1, calculation mode CRLOGK
# DFH298 = -8655970 J mol-1, SHA/SZY2016
# S298 = 653.16150005698 J mol-1 K-1, calculation mode CGHF
####### Gases ########
H2O(g)
1 H2O = +1.00000000 H2O
log_k 1.499
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: F (Formation data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Freyer
# ref. state data
# DFG298 = -228581.88429125 J mol-1, calculation mode CTPFUNC
# DFH298 = -241826 J mol-1, calculation mode CR
# S298 = 188.835 J mol-1 K-1, calculation mode CR
-analytical_expression -25.098992738291 -0.0024978902210035 3035.8670276007 6.8895972638162 0 1.2700278628684E-6
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# internally calculated, calculation mode: CTPFUNC
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 25.098992738291 ; b = 0.0024978902210035 ; c = -1.2700278628684E-6 ; d = -3035.8670276007 ; e = 0 ; f = -2.9921140742111
# Editor: Freyer
# ref. state data
# DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 58121.199906494 -480.5162944 57.28355645 -0.047821718 2.4314485E-5 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -179019.11619351 -480.5162944 57.28355645 -0.047821718 2.4314485E-5 0
# pcon description (CO2(g)): original value 1.472+-0.020
CO2(g)
1 CO2 = +1.00000000 CO3-2 -1.00000000 H2O +2.00000000 H+
log_k -18.156
# datatype: LOGK298, si unit: -
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: original equation: CO2(aq) = CO2(g). original value 1.472+-0.020
# LOGK298 value reference: DEV/VAN2012a
# Editor: Freyer
# ref. state data
# DFG298 = -394397.0397 J mol-1, calculation mode CGHF
# DFH298 = -393372 J mol-1, DEV/VAN2012a
# S298 = 214.33 J mol-1 K-1, DEV/VAN2012a
H2(g)
1 H2 = +1.00000000 H2
log_k -3.106
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Bok
# ref. state data
# DFG298 = 0 J mol-1, calculation mode CGHF
# DFH298 = 0 J mol-1, Definition/Convention
# S298 = 130.68 J mol-1 K-1, COX/WAG1989
-analytical_expression -52.9503 0 2400.9753 16.889231398602 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 353.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 1
# data description: Recalculated from equation 2 at page 1 of YOU/BAT1981:
# ln(x(H2))=-48.1611+55.2845/(T/100K)+16.8893ln(T/100K)
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = 52.9503 ; b = 0 ; c = 0 ; d = -2400.9753 ; e = 0 ; f = -7.3349
# LOGKT value reference: YOU/BAT1981
# Editor: Bok
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0
O2(g)
1 O2 = +1.00000000 O2
log_k -2.891
# datatype: LOGK298, si unit: -
# internally calculated, calculation mode: CR
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: -1, -1, -1
# Editor: Moog
# ref. state data
# DFG298 = 16502.952191156 J mol-1, calculation mode CGHF
# DFH298 = -11765.698410322 J mol-1, calculation mode CR
# S298 = 110.3384812964 J mol-1 K-1, calculation mode CR
-analytical_expression -61.4784 0 3130.87 19.433219512746 0 0
# datatype: LOGKT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# original temperature function in THEREDA: NEA-transformed
# original coefficients from THEREDA: a = -61.4784 ; b = ; c = ; d = 3130.87 ; e = ; f = 8.43974
# LOGKT value reference: BOK/MOO2016
# Editor: Moog
# ref. state data
# DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -59940.089060351 1176.9957779428 -161.57769797092 0 0 0
# DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -59940.089060351 1176.9957779428 -161.57769797092 0 0 0
############### PITZER BLOCK #############################################
PITZER
-redox FALSE
############### all beta0 values #############################################
-B0
(UO2)2(OH)2+2 Cl- 0.389
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)4+2 Cl- 0.08
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)5+ Cl- 0.146
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
(UO2)4(OH)7+ Cl- 0.23
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Al(OH)4- Ca+2 0.2145
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
Al(OH)4- H+ 0.2106
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
Al(OH)4- K+ -0.0003
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
Al(OH)4- Mg+2 0.4746
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
Al(OH)4- Na+ 0.0454
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
Am(CO3)+ Cl- -0.072
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from: Cm(CO3)<+> and Cl<->
# beta0 value reference: FAN/KOE1999
# Editor: Marquardt
Am(OH)2+ Cl- -0.13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Na<+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Ca<2+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Cl- 0.055
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)+ Cl- -0.091
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Cl- 0.5856
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data
# KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 SO4-2 1.792
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996)
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
AmCl2+ Cl- 0.516
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Cl- 0.593
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Am(OH)4)+3 Cl- 0.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Cl- 0.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Cl- 0.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3TcO(OH)5+3 Cl- -0.074
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/GAO2016
# Editor: Gaona
Ca3(Am(OH)6)+3 Cl- 0.37
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Cl- 0.37
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Cl- 0.37
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(NpO2(OH)5)+2 Cl- -0.0792
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: FEL/ALT2016
# Editor: Cevirim
Ca4(Np(OH)8)+4 Cl- 0.58
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Pu(OH)8)+4 Cl- 0.58
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: based on data for analogous Ca4[Th(OH)8]<4+> complex
# beta0 value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Th(OH)8)+4 Cl- 0.58
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: FEL/NEC2010
# Editor: Marquardt
Ca+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 Cl- 0.3065449714743 523608.18638425 2228.557995242 -4.1971890564676 0.0014752200493114 -22971638.598298
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 523608.18638425; b = -13074.636319461; c = 2228.557995242; d = -4.1971890564676; e = 0.0014752200493114; f = -22971638.598298
# beta0 value reference: VOI2020
# Editor: Freyer
Ca+2 HCO3- 0.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 HSO4- 0.29864096296195 988.07446509111 7.6242665704492 -0.014306066510313 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 988.07446509111; b = -42.190019472007; c = 7.6242665704492; d = -0.014306066510313; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
Ca+2 OH- -0.10982596597323 415.17295604065 0 0.00026407394395334 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 415.17295604065; b = -1.5810565301582; c = 0; d = 0.00026407394395334; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
Ca+2 SO4-2 0.19974354984252 55277.170954591 457.9184134079 -1.2511930110049 0.00056153968969872 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 55277.170954591; b = -2471.1092331818; c = 457.9184134079; d = -1.2511930110049; e = 0.00056153968969872; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Cl- 0.21
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Cl- 0.21
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Cl- 0.21
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(NpO2(OH)2)+ Cl- -0.0318
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: FEL/ALT2016
# Editor: Cevirim
Cm(CO3)+ Cl- -0.072
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta0 value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Cl- -0.13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Cl- 0.055
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in
# NEC/FAN1998.
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)+ Cl- -0.091
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Cl- 0.5856
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from
# Cm(III)-data KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 SO4-2 1.792
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Lu<3+>
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
CmCl2+ Cl- 0.516
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Cl- 0.593
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Cl- 0.03676
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: SCH/MUN2012
# Editor: Scharge
Cs+ SO4-2 0.09849
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: SCH/MUN2012
# Editor: Scharge
H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
H+ Cl- 0.17621966566776 9901.2219784713 50.067215202357 -0.10902829201997 4.2832131817909E-5 -351026.15442901
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 9901.2219784713; b = -285.6473091587; c = 50.067215202357; d = -0.10902829201997; e = 4.2832131817909E-5; f = -351026.15442901
# beta0 value reference: VOI2020
# Editor: Freyer
H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
H+ HSO4- 0.2104173443892 -3779.1070431174 -21.070988995129 0.052015109988574 -2.399772686271E-5 134621.0365025
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -3779.1070431174; b = 118.05012777677; c = -21.070988995129; d = 0.052015109988574; e = -2.399772686271E-5; f = 134621.0365025
# beta0 value reference: VOI2020
# Editor: Freyer
H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 0, 0, 0
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
H+ SO4-2 0.091034198373177 18216.370413134 101.57210751098 -0.2634251798665 0.0001303524096458 -648886.46966143
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 18216.370413134; b = -565.47153166155; c = 101.57210751098; d = -0.2634251798665; e = 0.0001303524096458; f = -648886.46966143
# beta0 value reference: VOI2020
# Editor: Freyer
HSeO3- K+ 0.02675 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.02675; b = 0; c = 0; d = 0; e = 0; f = 0
# beta0 value reference: HAG/MOO2012
# Editor: Bok
HSeO3- Na+ -0.11281 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.11281; b = 0; c = 0; d = 0; e = 0; f = 0
# beta0 value reference: HAG/MOO2012
# Editor: Bok
K+ (UO2)3(OH)7- -0.26
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
K+ CO3-2 0.1488
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
K+ Cl- 0.048079377548734 -758.47633050695 -4.7061851476336 0.010071983860725 -3.7598981538277E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -758.47633050695; b = 26.737234722473; c = -4.7061851476336; d = 0.010071983860725; e = -3.7598981538277E-6; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
K+ H2PO4- -0.11116
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: SCH/MUN2013a
# Editor: Scharge
K+ HCO3- 0.0296
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
K+ HPO4-2 0.05884
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: SCH/MUN2013a
# Editor: Scharge
K+ HSO4- -0.00029999639184557 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.00029999639184557; c = 0; d = 0; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
K+ OH- 0.13733900526985 147.00940705996 0 0.00078787849058873 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 147.00940705996; b = -0.59063893403091; c = 0; d = 0.00078787849058873; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
K+ PO4-3 0.24164
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# beta0 value reference: SCH/MUN2013a
# Editor: Scharge
K+ SO4-2 0.049949391296254 -14114.520235733 -111.05626428528 0.29099890961573 -0.00012610398328222 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -14114.520235733; b = 604.5925786277; c = -111.05626428528; d = 0.29099890961573; e = -0.00012610398328222; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
K+ U(CO3)4-4 1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
K+ U(CO3)5-6 1.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# beta0 value reference: NEC/FAN2001
# Editor: Richter
K+ U(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
K+ UO2(OH)3- -0.26
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
K+ UO2(OH)4-2 0.13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Mg(OH)+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Mg(OH)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: PAN2019
# Editor: Freyer
Mg(OH)+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Mg3TcO(OH)5+3 Cl- -0.074
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/GAO2016
# Editor: Gaona
Mg+2 (UO2)3(OH)7- 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Mg+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 Cl- 0.35234576217139 -9.5949075987732 0 -0.00045632571158819 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -9.5949075987732; b = 0.52058075085694; c = 0; d = -0.00045632571158819; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
Mg+2 HCO3- 0.329
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 HSO4- 0.51924712485356 -231093.45360515 -654.03512875098 0.61027675302183 0 13434138.420831
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -231093.45360515; b = 4168.9585266703; c = -654.03512875098; d = 0.61027675302183; e = 0; f = 13434138.420831
# beta0 value reference: VOI2020
# Editor: Freyer
Mg+2 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 SO4-2 0.22087967316165 165423.9906188 658.46229851464 -1.1598500501533 0.00038270739671658 -7748191.3861327
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 165423.9906188; b = -3907.3147032293; c = 658.46229851464; d = -1.1598500501533; e = 0.00038270739671658; f = -7748191.3861327
# beta0 value reference: VOI2020
# Editor: Freyer
Mg+2 UO2(OH)3- 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Na+ (UO2)3(OH)7- -0.26
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Na+ Am(CO3)2- -0.24
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(CO3)2<-> and Na<+>
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(CO3)3-3 0.125
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from:Cm(CO3)3<3-> and Na<+>
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Am(SO4)2- -0.354
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ CO3-2 0.0399
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Na+ Cl- 0.075393193875365 9931.0954 37.468729 -0.063524 2.0008E-5 -508663.3
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 480.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 9931.0954; b = -223.8321; c = 37.468729; d = -0.063524; e = 2.0008E-5; f = -508663.3
# beta0 value reference: VOI2020
# Editor: Freyer
Na+ Cm(CO3)2- -0.24
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta0 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)3-3 0.125
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta0 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)4-5 2.022
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta0 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(SO4)2- -0.354
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ H2PO4- -0.0436
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HCO3- 0.0277
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: HAR/MOL1984
# Editor: Freyer
Na+ HPO4-2 -0.0172
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HSO4- 0.10575811127717 -447.90677731674 -5.0006267881412 0.015156973239521 -7.1150145889711E-6 -10.641894979855
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -447.90677731674; b = 26.213145709303; c = -5.0006267881412; d = 0.015156973239521; e = -7.1150145889711E-6; f = -10.641894979855
# beta0 value reference: VOI2020
# Editor: Freyer
Na+ Nd(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<->
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Np(CO3)5-6 1.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: NEC2000
# Editor: Marquardt
Na+ Np(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Na+ NpO2(CO3)2-3 0.48
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)3-5 1.8
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)- 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(OH)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 1
# beta0 value reference: FAN/NEC1995
# Editor: Marquardt
Na+ OH- 0.10436084822611 -98.888405195742 0 -0.0010478515797703 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -98.888405195742; b = 0.74845113296049; c = 0; d = -0.0010478515797703; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
Na+ PO4-3 0.15641
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# beta0 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ Pu(CO3)4-4 1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Na+ Pu(CO3)5-6 1.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: NEC2000
# Editor: Marquardt
Na+ Pu(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Na+ SO4-2 0.019579891046159 1052.0403467436 7.8553275217993 -0.012964613626797 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 1052.0403467436; b = -44.400069456973; c = 7.8553275217993; d = -0.012964613626797; e = 0; f = 0
# beta0 value reference: VOI2020
# Editor: Freyer
Na+ Th(CO3)5-6 1.31
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: FEL/RAI1999
# Editor: Marquardt
Na+ Th(OH)3(CO3)- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Na+ U(CO3)4-4 1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
Na+ U(CO3)5-6 1.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# beta0 value reference: NEC/FAN2001
# Editor: Richter
Na+ U(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)2-2 0.212
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)3-4 1.25
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(OH)3- -0.26
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(OH)4-2 0.06
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(SO4)2-2 0.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 4
# data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient
# epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution!
# beta0 value reference: PLY/FAN1998
# Editor: Richter
Nd(OH)2+ Cl- -0.13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Ca<2+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Cl- 0.055
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Cl- 0.5856
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 SO4-2 1.792
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996
# beta0 value reference: NEC/FAN1998
# Editor: Marquardt
NdCl2+ Cl- 0.516
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Cl- 0.593
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> and CmCl<2+>
# beta0 value reference: NEC/ALT2009
# Editor: Marquardt
Np(CO3)5-6 K+ 1.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: NEC2000
# Editor: Marquardt
Np(OH)2(CO3)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Np(OH)2+2 Cl- 0.23
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Np(OH)3+ Cl- 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Np(OH)+3 Cl- 0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Np+4 Cl- 1.32
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
NpO2(CO3)2-3 K+ 0.48
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated based on analogies of charge and ionic radius
# beta0 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)2-3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# beta0 value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)3-5 K+ 1.8
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# beta0 value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)- K+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Mg+2 0.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# beta0 value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# beta0 value reference: WAL/WAL2006
# Editor: Marquardt
NpO2+ Cl- 0.1415
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: NEC1997
# Editor: Marquardt
Pu(CO3)4-4 K+ 1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Pu(CO3)5-6 K+ 1.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta0 value reference: NEC2000
# Editor: Marquardt
Pu(OH)2(CO3)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Pu(OH)2+2 Cl- 0.23
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 3
# beta0 value reference: MAR/GAO2014
# Editor: Marquardt
Pu(OH)3+ Cl- 0.08
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Pu(OH)+3 Cl- 0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
Pu+4 Cl- 1.32
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta0 value reference: NEC2000
# Editor: Marquardt
SeO3-2 K+ 0.2092 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 363.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested
# for 25 °C
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.2092; b = 0; c = 0; d = 0; e = 0; f = 0
# beta0 value reference: BIS/HAG2016
# Editor: Bok
SeO3-2 Na+ 0.09196 0 0 0.000533821 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.09196; b = 0; c = 0; d = 0.000533821; e = 0; f = 0
# beta0 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Ca+2 0.32761 0 0 -0.000589244 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In
# BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal
# communication we know its been 0.0. CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.32761; b = 0; c = 0; d = -0.000589244; e = 0; f = 0
# beta0 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 K+ 0.09481 0 0 0.000403623 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.09481; b = 0; c = 0; d = 0.000403623; e = 0; f = 0
# beta0 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Mg+2 0.32761 0 0 -0.000589244 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.32761; b = 0; c = 0; d = -0.000589244; e = 0; f = 0
# beta0 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ 0.09771 0 0 -2.55183E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.09771; b = 0; c = 0; d = -2.55183E-5; e = 0; f = 0
# beta0 value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- Ca+2 0.2145
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- H+ 0.2106
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- K+ -0.0003
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Mg+2 0.4746
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Na+ 0.0454
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Ca+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 H+ 0.0217
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: values for alpha1 and apha2 are assumed
# beta0 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 K+ 0.0499
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Mg+2 0.221
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Na+ 0.0196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta0 value reference: REA1990
# Editor: Thoenen
Sr+2 Cl- 0.282054
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: SCH2016
# Editor: Scharge
Sr+2 SO4-2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 4
# data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero.
# beta0 value reference: SCH2016
# Editor: Scharge
Tc3O5+2 Cl- -0.3681
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/GAO2016
# Editor: Gaona
TcO(OH)3- Na+ -0.0087
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta0 value reference: YAL/GAO2016
# Editor: Gaona
TcO4- Ca+2 0.2964
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ -0.0578
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Mg+2 0.3138
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ 0.01111
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: NEC/KOE1998
# Editor: Gaona
Th+4 Cl- 1.092
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: RAI/MOO2000
# Editor: Marquardt
U(OH)2+2 Cl- 0.23
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
U(OH)3+ Cl- 0.08
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
U(OH)+3 Cl- 0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
U(SO4)+2 Cl- 1.64
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 2, 2
# data description: assumed to be identical with values for the corresponding Np(IV) species
# beta0 value reference: RAI/RAO1999
# Editor: Richter
U+4 Cl- 1.27
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary
# parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set
# suitable only for [Cl] <0.5 M
# beta0 value reference: NEC/FAN2001
# Editor: Richter
UO2(OH)+ Cl- 0.15
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta0 value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Cl- 0.4274
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1
# electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values
# 0.42735/1.644/-0.03686
# beta0 value reference: PIT1991
# Editor: Richter
UO2+2 SO4-2 0.322
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 1, 3
# data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003
# beta0 value reference: PIT1991
# Editor: Richter
############### all beta1 values #############################################
-B1
(UO2)2(OH)2+2 Cl- 2.259
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)4+2 Cl- 1.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)5+ Cl- 0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
(UO2)4(OH)7+ Cl- 0.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Al(OH)4- Ca+2 2.53
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
Al(OH)4- H+ 0.532
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
Al(OH)4- K+ 0.1735
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
Al(OH)4- Mg+2 1.729
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
Al(OH)4- Na+ 0.398
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
Am(CO3)+ Cl- 0.403
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from: Cm(CO3)<+> and Cl<->
# beta1 value reference: FAN/KOE1999
# Editor: Marquardt
Am(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Na<+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Ca<2+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Cl- 1.81
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)+ Cl- -0.39
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Cl- 5.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data
# KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 SO4-2 15.044
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996)
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
AmCl2+ Cl- 1.75
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Cl- 3.15
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Am(OH)4)+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3TcO(OH)5+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/GAO2016
# Editor: Gaona
Ca3(Am(OH)6)+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(NpO2(OH)5)+2 Cl- 1.2043
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: FEL/ALT2016
# Editor: Cevirim
Ca4(Np(OH)8)+4 Cl- 8.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Pu(OH)8)+4 Cl- 8.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: based on data for analogous Ca4[Th(OH)8]<4+> complex
# beta1 value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Th(OH)8)+4 Cl- 8.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: FEL/NEC2010
# Editor: Marquardt
Ca+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 Cl- 1.7081116892327 0 0 -0.015416814600998 3.1790617595766E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 3.478658161044; c = 0; d = -0.015416814600998; e = 3.1790617595766E-5; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Ca+2 HCO3- 2.977
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 HSO4- 2.3635849121353 0 -19.068132359132 0.064205260809429 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 91.863314703229; c = -19.068132359132; d = 0.064205260809429; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Ca+2 OH- -0.2303 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.2303; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Ca+2 SO4-2 3.1973939581533 -80237.681510341 -665.41621490168 1.8400554958205 -0.00084165749112995 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -80237.681510341; b = 3589.7944058151; c = -665.41621490168; d = 1.8400554958205; e = -0.00084165749112995; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Cl- 1.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Cl- 1.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Cl- 1.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(NpO2(OH)2)+ Cl- 0.2945
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: FEL/ALT2016
# Editor: Cevirim
Cm(CO3)+ Cl- 0.403
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta1 value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Cl- 1.81
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in
# NEC/FAN1998.
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)+ Cl- -0.39
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Cl- 5.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from
# Cm(III)-data KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 SO4-2 15.044
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Lu<3+>
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
CmCl2+ Cl- 1.75
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Cl- 3.15
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Cl- -0.0005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: SCH/MUN2012
# Editor: Scharge
Cs+ SO4-2 0.53084
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: SCH/MUN2012
# Editor: Scharge
H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
H+ Cl- 0.2995216975078 189788.67075591 776.48444741115 -1.3963936941488 0.00046718218052799 -8599260.9958506
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 189788.67075591; b = -4588.8079271153; c = 776.48444741115; d = -1.3963936941488; e = 0.00046718218052799; f = -8599260.9958506
# beta1 value reference: VOI2020
# Editor: Freyer
H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
H+ HSO4- 0.44112969327247 0 0 0.0016007779060677 -2.6845177100247E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.20249372758434; c = 0; d = 0.0016007779060677; e = -2.6845177100247E-6; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 0, 0, 0
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
H+ SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
HSeO3- K+ 1.42414 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 1.42414; b = 0; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: HAG/MOO2012
# Editor: Bok
HSeO3- Na+ 1.77141 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 1.77141; b = 0; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: HAG/MOO2012
# Editor: Bok
K+ (UO2)3(OH)7- 0.34
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
K+ CO3-2 1.43
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
K+ Cl- 0.21807681736678 112193.16841662 478.32163208852 -0.90718308906128 0.00032392910397498 -4946661.7980636
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 112193.16841662; b = -2804.0348355283; c = 478.32163208852; d = -0.90718308906128; e = 0.00032392910397498; f = -4946661.7980636
# beta1 value reference: VOI2020
# Editor: Freyer
K+ H2PO4- 0.04699
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: SCH/MUN2013a
# Editor: Scharge
K+ HCO3- -0.013
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
K+ HPO4-2 1.06932
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: SCH/MUN2013a
# Editor: Scharge
K+ HSO4- 0.012027181430032 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.012027181430032; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
K+ OH- 0.33487971107695 -2151.130770341 0 -0.017131182753022 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -2151.130770341; b = 12.657469805761; c = 0; d = -0.017131182753022; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
K+ PO4-3 5.65323
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# beta1 value reference: SCH/MUN2013a
# Editor: Scharge
K+ SO4-2 0.7792906266748 25616.79189368 252.60626183174 -0.80171327199471 0.0004186181651332 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 25616.79189368; b = -1322.5700475074; c = 252.60626183174; d = -0.80171327199471; e = 0.0004186181651332; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
K+ U(CO3)4-4 13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
K+ U(CO3)5-6 31.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# beta1 value reference: NEC/FAN2001
# Editor: Richter
K+ U(OH)2(CO3)2-2 2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
K+ UO2(OH)3- 0.34
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
K+ UO2(OH)4-2 2.05
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Mg(OH)+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Mg(OH)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: PAN2019
# Editor: Freyer
Mg(OH)+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Mg3TcO(OH)5+3 Cl- 4.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/GAO2016
# Editor: Gaona
Mg+2 (UO2)3(OH)7- 1.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Mg+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 Cl- 1.6814797738046 1239.2880942931 0 0.016394622815563 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 1239.2880942931; b = -7.3631696542185; c = 0; d = 0.016394622815563; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Mg+2 HCO3- 0.6072
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 HSO4- 1.7289792050033 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 1.7289792050033; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Mg+2 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 SO4-2 3.3428960066279 55777.546009983 340.94273642432 -0.92294789945276 0.00047034934295508 -1819568.1965241
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 55777.546009983; b = -1872.4550736665; c = 340.94273642432; d = -0.92294789945276; e = 0.00047034934295508; f = -1819568.1965241
# beta1 value reference: VOI2020
# Editor: Freyer
Mg+2 UO2(OH)3- 1.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Na+ (UO2)3(OH)7- 0.34
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Na+ Am(CO3)2- 0.224
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(CO3)2<-> and Na<+>
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(CO3)3-3 4.73
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from:Cm(CO3)3<3-> and Na<+>
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Am(SO4)2- -0.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ CO3-2 1.389
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Na+ Cl- 0.2763279443389 27034.783 102.2781 -0.171355 5.4624E-5 -1335514
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 480.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 27034.783; b = -611.8806; c = 102.2781; d = -0.171355; e = 5.4624E-5; f = -1335514
# beta1 value reference: VOI2020
# Editor: Freyer
Na+ Cm(CO3)2- 0.224
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta1 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)3-3 4.73
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta1 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)4-5 19.22
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta1 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(SO4)2- -0.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ H2PO4- -0.03389
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HCO3- 0.0411
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: HAR/MOL1984
# Editor: Freyer
Na+ HPO4-2 1.2116
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HSO4- 0.020774634253919 282.41816236695 3.1531865163269 0.018747217872392 -2.8837959348127E-5 7.2454235949245
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 282.41816236695; b = -21.918105273919; c = 3.1531865163269; d = 0.018747217872392; e = -2.8837959348127E-5; f = 7.2454235949245
# beta1 value reference: VOI2020
# Editor: Freyer
Na+ Nd(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<->
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Np(CO3)5-6 31.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: NEC2000
# Editor: Marquardt
Na+ Np(OH)2(CO3)2-2 2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Na+ NpO2(CO3)2-3 4.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)3-5 22.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)- 0.34
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(OH)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 1
# beta1 value reference: FAN/NEC1995
# Editor: Marquardt
Na+ OH- 0.1245819743129 -206.11199903783 0 -0.0012958058812917 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -206.11199903783; b = 1.2022295299777; c = 0; d = -0.0012958058812917; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Na+ PO4-3 3.9397
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# beta1 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ Pu(CO3)4-4 13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Na+ Pu(CO3)5-6 31.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: NEC2000
# Editor: Marquardt
Na+ Pu(OH)2(CO3)2-2 2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Na+ SO4-2 1.1129875007365 -50431.463443382 -291.10699873715 0.42220582235853 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -50431.463443382; b = 1702.9905586626; c = -291.10699873715; d = 0.42220582235853; e = 0; f = 0
# beta1 value reference: VOI2020
# Editor: Freyer
Na+ Th(CO3)5-6 30
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: FEL/RAI1999
# Editor: Marquardt
Na+ Th(OH)3(CO3)- 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Na+ U(CO3)4-4 13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
Na+ U(CO3)5-6 31.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# beta1 value reference: NEC/FAN2001
# Editor: Richter
Na+ U(OH)2(CO3)2-2 2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)2-2 2.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)3-4 11.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(OH)3- 0.34
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(OH)4-2 1.98
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(SO4)2-2 1.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 4
# data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient
# epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution!
# beta1 value reference: PLY/FAN1998
# Editor: Richter
Nd(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Ca<2+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Cl- 1.81
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Cl- 5.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 SO4-2 15.044
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996
# beta1 value reference: NEC/FAN1998
# Editor: Marquardt
NdCl2+ Cl- 1.75
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Cl- 3.15
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> and CmCl<2+>
# beta1 value reference: NEC/ALT2009
# Editor: Marquardt
Np(CO3)5-6 K+ 31.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: NEC2000
# Editor: Marquardt
Np(OH)2(CO3)2-2 K+ 2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Np(OH)2+2 Cl- 1.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Np(OH)3+ Cl- 0.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Np(OH)+3 Cl- 5.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Np+4 Cl- 13.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
NpO2(CO3)2-3 K+ 4.4
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated based on analogies of charge and ionic radius
# beta1 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)2-3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# beta1 value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)3-5 K+ 22.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# beta1 value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)- K+ 0.34
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Mg+2 1.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# beta1 value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# beta1 value reference: WAL/WAL2006
# Editor: Marquardt
NpO2+ Cl- 0.281
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: NEC1997
# Editor: Marquardt
Pu(CO3)4-4 K+ 13
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Pu(CO3)5-6 K+ 31.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta1 value reference: NEC2000
# Editor: Marquardt
Pu(OH)2(CO3)2-2 K+ 2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Pu(OH)2+2 Cl- 1.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 3
# beta1 value reference: MAR/GAO2014
# Editor: Marquardt
Pu(OH)3+ Cl- 0.39
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Pu(OH)+3 Cl- 5.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
Pu+4 Cl- 13.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta1 value reference: NEC2000
# Editor: Marquardt
SeO3-2 K+ 1.9927 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 363.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested
# for 25 °C
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 1.9927; b = 0; c = 0; d = 0; e = 0; f = 0
# beta1 value reference: BIS/HAG2016
# Editor: Bok
SeO3-2 Na+ 1.60028 0 0 0.0180793 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 1.60028; b = 0; c = 0; d = 0.0180793; e = 0; f = 0
# beta1 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Ca+2 3.90403 0 0 -0.000370423 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In
# BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal
# communication we know its been 0.0. CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 3.90403; b = 0; c = 0; d = -0.000370423; e = 0; f = 0
# beta1 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 K+ 1.62335 0 0 0.00741599 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 1.62335; b = 0; c = 0; d = 0.00741599; e = 0; f = 0
# beta1 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Mg+2 3.90403 0 0 -0.000370423 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 3.90403; b = 0; c = 0; d = -0.000370423; e = 0; f = 0
# beta1 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ 0.78265 0 0 0.0360869 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.78265; b = 0; c = 0; d = 0.0360869; e = 0; f = 0
# beta1 value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- Ca+2 2.53
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- H+ 0.532
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- K+ 0.1735
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Mg+2 1.729
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Na+ 0.398
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Ca+2 3.1973
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: values for alpha1 and apha2 are assumed
# beta1 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 K+ 0.7793
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Mg+2 3.343
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Na+ 1.113
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta1 value reference: REA1990
# Editor: Thoenen
Sr+2 Cl- 1.44967
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: SCH2016
# Editor: Scharge
Sr+2 SO4-2 1.30949
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 4
# data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero.
# beta1 value reference: SCH2016
# Editor: Scharge
Tc3O5+2 Cl- 2.6972
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/GAO2016
# Editor: Gaona
TcO(OH)3- Na+ 0.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta1 value reference: YAL/GAO2016
# Editor: Gaona
TcO4- Ca+2 1.661
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ 0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Mg+2 1.84
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ 0.1595
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: NEC/KOE1998
# Editor: Gaona
Th+4 Cl- 13.7
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: RAI/MOO2000
# Editor: Marquardt
U(OH)2+2 Cl- 1.93
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
U(OH)3+ Cl- 0.39
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
U(OH)+3 Cl- 5.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
U(SO4)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 2, 2
# data description: assumed to be identical with values for the corresponding Np(IV) species
# beta1 value reference: RAI/RAO1999
# Editor: Richter
U+4 Cl- 13.5
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary
# parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set
# suitable only for [Cl] <0.5 M
# beta1 value reference: NEC/FAN2001
# Editor: Richter
UO2(OH)+ Cl- 0.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta1 value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Cl- 1.644
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1
# electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values
# 0.42735/1.644/-0.03686
# beta1 value reference: PIT1991
# Editor: Richter
UO2+2 SO4-2 1.827
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 1, 3
# data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003
# beta1 value reference: PIT1991
# Editor: Richter
############### all beta2 values #############################################
-B2
(UO2)2(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)4+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)5+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
(UO2)4(OH)7+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Al(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
Al(OH)4- H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
Al(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
Al(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
Al(OH)4- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
Am(CO3)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from: Cm(CO3)<+> and Cl<->
# beta2 value reference: FAN/KOE1999
# Editor: Marquardt
Am(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Na<+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Ca<2+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data
# KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996)
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
AmCl2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Am(OH)4)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3TcO(OH)5+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/GAO2016
# Editor: Gaona
Ca3(Am(OH)6)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(NpO2(OH)5)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: FEL/ALT2016
# Editor: Cevirim
Ca4(Np(OH)8)+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Pu(OH)8)+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: based on data for analogous Ca4[Th(OH)8]<4+> complex
# beta2 value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Th(OH)8)+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: FEL/NEC2010
# Editor: Marquardt
Ca+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Ca+2 HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Ca+2 OH- -5.72 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -5.72; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Ca+2 SO4-2 -54.567258536473 0 0 0.5813966191593 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -227.91066053882; c = 0; d = 0.5813966191593; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Ca(NpO2(OH)2)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: FEL/ALT2016
# Editor: Cevirim
Cm(CO3)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta2 value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in
# NEC/FAN1998.
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from
# Cm(III)-data KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Lu<3+>
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
CmCl2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Cl- 0.3259
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: SCH/MUN2012
# Editor: Scharge
Cs+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: SCH/MUN2012
# Editor: Scharge
H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
H+ Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
H+ HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 0, 0, 0
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
H+ SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
HSeO3- K+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: HAG/MOO2012
# Editor: Bok
HSeO3- Na+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: HAG/MOO2012
# Editor: Bok
K+ (UO2)3(OH)7- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
K+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
K+ Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
K+ H2PO4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: SCH/MUN2013a
# Editor: Scharge
K+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
K+ HPO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: SCH/MUN2013a
# Editor: Scharge
K+ HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
K+ OH- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
K+ PO4-3 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# beta2 value reference: SCH/MUN2013a
# Editor: Scharge
K+ SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
K+ U(CO3)4-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
K+ U(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# beta2 value reference: NEC/FAN2001
# Editor: Richter
K+ U(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
K+ UO2(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
K+ UO2(OH)4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Mg(OH)+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Mg(OH)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: PAN2019
# Editor: Freyer
Mg(OH)+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Mg3TcO(OH)5+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/GAO2016
# Editor: Gaona
Mg+2 (UO2)3(OH)7- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Mg+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Mg+2 HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Mg+2 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 SO4-2 -37.2495431195 0 -3193.0895050815 21.925295748391 -0.019118021865416 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 13318.126201215; c = -3193.0895050815; d = 21.925295748391; e = -0.019118021865416; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Mg+2 UO2(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Na+ (UO2)3(OH)7- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Na+ Am(CO3)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(CO3)2<-> and Na<+>
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(CO3)3-3 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from:Cm(CO3)3<3-> and Na<+>
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Am(SO4)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Na+ Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 480.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Na+ Cm(CO3)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta2 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)3-3 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta2 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)4-5 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# beta2 value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(SO4)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
Na+ H2PO4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: HAR/MOL1984
# Editor: Freyer
Na+ HPO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Na+ Nd(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<->
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Np(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: NEC2000
# Editor: Marquardt
Na+ Np(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Na+ NpO2(CO3)2-3 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)3-5 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(OH)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 1
# beta2 value reference: FAN/NEC1995
# Editor: Marquardt
Na+ OH- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Na+ PO4-3 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# beta2 value reference: SCH/MUN2013a
# Editor: Scharge
Na+ Pu(CO3)4-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Na+ Pu(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: NEC2000
# Editor: Marquardt
Na+ Pu(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Na+ SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: VOI2020
# Editor: Freyer
Na+ Th(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: FEL/RAI1999
# Editor: Marquardt
Na+ Th(OH)3(CO3)- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Na+ U(CO3)4-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
Na+ U(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# beta2 value reference: NEC/FAN2001
# Editor: Richter
Na+ U(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)3-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(OH)4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(SO4)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 4
# data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient
# epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution!
# beta2 value reference: PLY/FAN1998
# Editor: Richter
Nd(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Ca<2+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996
# beta2 value reference: NEC/FAN1998
# Editor: Marquardt
NdCl2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> and CmCl<2+>
# beta2 value reference: NEC/ALT2009
# Editor: Marquardt
Np(CO3)5-6 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: NEC2000
# Editor: Marquardt
Np(OH)2(CO3)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Np(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Np(OH)3+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Np(OH)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Np+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
NpO2(CO3)2-3 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated based on analogies of charge and ionic radius
# beta2 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)2-3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# beta2 value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)3-5 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# beta2 value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# beta2 value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# beta2 value reference: WAL/WAL2006
# Editor: Marquardt
NpO2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: NEC1997
# Editor: Marquardt
Pu(CO3)4-4 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Pu(CO3)5-6 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# beta2 value reference: NEC2000
# Editor: Marquardt
Pu(OH)2(CO3)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Pu(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 3
# beta2 value reference: MAR/GAO2014
# Editor: Marquardt
Pu(OH)3+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Pu(OH)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
Pu+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# beta2 value reference: NEC2000
# Editor: Marquardt
SeO3-2 K+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 363.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested
# for 25 °C
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: BIS/HAG2016
# Editor: Bok
SeO3-2 Na+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Ca+2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In
# BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal
# communication we know its been 0.0. CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 K+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Mg+2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# beta2 value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Ca+2 -54.24
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: values for alpha1 and apha2 are assumed
# beta2 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Mg+2 -37.23
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# beta2 value reference: REA1990
# Editor: Thoenen
Sr+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: SCH2016
# Editor: Scharge
Sr+2 SO4-2 -24.31
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 4
# data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero.
# beta2 value reference: SCH2016
# Editor: Scharge
Tc3O5+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/GAO2016
# Editor: Gaona
TcO(OH)3- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# beta2 value reference: YAL/GAO2016
# Editor: Gaona
TcO4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: NEC/KOE1998
# Editor: Gaona
Th+4 Cl- -160
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: RAI/MOO2000
# Editor: Marquardt
U(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
U(OH)3+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
U(OH)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
U(SO4)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 2, 2
# data description: assumed to be identical with values for the corresponding Np(IV) species
# beta2 value reference: RAI/RAO1999
# Editor: Richter
U+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary
# parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set
# suitable only for [Cl] <0.5 M
# beta2 value reference: NEC/FAN2001
# Editor: Richter
UO2(OH)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# beta2 value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1
# electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values
# 0.42735/1.644/-0.03686
# beta2 value reference: PIT1991
# Editor: Richter
UO2+2 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 1, 3
# data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003
# beta2 value reference: PIT1991
# Editor: Richter
############### all cphi values #############################################
-C0
(UO2)2(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)4+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)5+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
(UO2)4(OH)7+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Al(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
Al(OH)4- H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
Al(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
Al(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
Al(OH)4- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
Am(CO3)+ Cl- 0.0388
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from: Cm(CO3)<+> and Cl<->
# cphi value reference: FAN/KOE1999
# Editor: Marquardt
Am(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Na<+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Ca<2+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)+ Cl- 0.048
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Cl- -0.016
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data
# KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 SO4-2 -0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996)
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
AmCl2+ Cl- 0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Cl- -0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Am(OH)4)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3TcO(OH)5+3 Cl- 0.015
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/GAO2016
# Editor: Gaona
Ca3(Am(OH)6)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(NpO2(OH)5)+2 Cl- 0.0103
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: FEL/ALT2016
# Editor: Cevirim
Ca4(Np(OH)8)+4 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Pu(OH)8)+4 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: based on data for analogous Ca4[Th(OH)8]<4+> complex
# cphi value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Th(OH)8)+4 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: FEL/NEC2010
# Editor: Marquardt
Ca+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 Cl- 0.0022244525915234 -49450.01852654 -210.95365351615 0.39806395333454 -0.0001401890552649 2165261.2860198
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -49450.01852654; b = 1237.2084127933; c = -210.95365351615; d = 0.39806395333454; e = -0.0001401890552649; f = 2165261.2860198
# cphi value reference: VOI2020
# Editor: Freyer
Ca+2 HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
Ca+2 OH- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
Ca+2 SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Ca(NpO2(OH)2)+ Cl- -0.0031
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: FEL/ALT2016
# Editor: Cevirim
Cm(CO3)+ Cl- 0.0388
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# cphi value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in
# NEC/FAN1998.
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)+ Cl- 0.048
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Cl- -0.016
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from
# Cm(III)-data KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 SO4-2 -0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Lu<3+>
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
CmCl2+ Cl- 0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Cl- -0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Cl- 0.00024
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: SCH/MUN2012
# Editor: Scharge
Cs+ SO4-2 -0.003
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: SCH/MUN2012
# Editor: Scharge
H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
H+ Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
H+ HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 0, 0, 0
# cphi value reference: HAR/MOL1984
# Editor: Freyer
H+ SO4-2 0.055234800743801 12441.700655481 69.371030308497 -0.17062382103554 7.5001664802453E-5 -443201.09567623
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 12441.700655481; b = -387.73249251308; c = 69.371030308497; d = -0.17062382103554; e = 7.5001664802453E-5; f = -443201.09567623
# cphi value reference: VOI2020
# Editor: Freyer
HSeO3- K+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: HAG/MOO2012
# Editor: Bok
HSeO3- Na+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: HAG/MOO2012
# Editor: Bok
K+ (UO2)3(OH)7- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
K+ CO3-2 -0.0015
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
K+ Cl- -0.00078798909643054 91.270112261712 0.58644312766853 -0.0012980628672801 4.9570761092068E-7 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 91.270112261712; b = -3.3052735859041; c = 0.58644312766853; d = -0.0012980628672801; e = 4.9570761092068E-7; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
K+ H2PO4- 0.0197
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: SCH/MUN2013a
# Editor: Scharge
K+ HCO3- -0.008
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
K+ HPO4-2 0.00012
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: SCH/MUN2013a
# Editor: Scharge
K+ HSO4- 0.00053772255469336 7.1255733237116 0 0.00022865325034578 -1.8366779120813E-7 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 7.1255733237116; b = -0.075207675506645; c = 0; d = 0.00022865325034578; e = -1.8366779120813E-7; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
K+ OH- 0.001788662588501 -22.315984605208 0 -0.00020221458776836 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -22.315984605208; b = 0.13692712105358; c = 0; d = -0.00020221458776836; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
K+ PO4-3 -0.00944
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# cphi value reference: SCH/MUN2013a
# Editor: Scharge
K+ SO4-2 -4.8823274312326E-9 9686.0875025558 76.990124012268 -0.20302803127067 8.8625084082025E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 9686.0875025558; b = -418.49135389981; c = 76.990124012268; d = -0.20302803127067; e = 8.8625084082025E-5; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
K+ U(CO3)4-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
K+ U(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# cphi value reference: NEC/FAN2001
# Editor: Richter
K+ U(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
K+ UO2(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
K+ UO2(OH)4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Mg(OH)+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Mg(OH)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: PAN2019
# Editor: Freyer
Mg(OH)+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Mg3TcO(OH)5+3 Cl- 0.015
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/GAO2016
# Editor: Gaona
Mg+2 (UO2)3(OH)7- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Mg+2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 Cl- 0.0051899397863093 12.528229322268 0 2.8564736424319E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 12.528229322268; b = -0.045346523422936; c = 0; d = 2.8564736424319E-5; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
Mg+2 HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 HSO4- -0.012029348243018 -55992.114162006 -174.81198244032 0.17956232737988 0 2964964.3394071
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -55992.114162006; b = 1096.9039631968; c = -174.81198244032; d = 0.17956232737988; e = 0; f = 2964964.3394071
# cphi value reference: VOI2020
# Editor: Freyer
Mg+2 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 SO4-2 0.025000979788872 2488.0005592639 12.705371182873 -0.024264178170666 6.9398165325636E-6 -67851.921246016
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 2488.0005592639; b = -73.329119045042; c = 12.705371182873; d = -0.024264178170666; e = 6.9398165325636E-6; f = -67851.921246016
# cphi value reference: VOI2020
# Editor: Freyer
Mg+2 UO2(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Na+ (UO2)3(OH)7- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Na+ Am(CO3)2- 0.0284
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(CO3)2<-> and Na<+>
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(CO3)3-3 0.0007
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from:Cm(CO3)3<3-> and Na<+>
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Am(SO4)2- 0.051
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Na+ CO3-2 0.0044
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Na+ Cl- 0.0015304749340781 -4635.055 -18.11616 0.0311444 -9.9052E-6 221646.78
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 480.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -4635.055; b = 107.86756; c = -18.11616; d = 0.0311444; e = -9.9052E-6; f = 221646.78
# cphi value reference: VOI2020
# Editor: Freyer
Na+ Cm(CO3)2- 0.0284
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# cphi value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)3-3 0.0007
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# cphi value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)4-5 -0.305
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# cphi value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(SO4)2- 0.051
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
Na+ H2PO4- 0.00605
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: HAR/MOL1984
# Editor: Freyer
Na+ HPO4-2 0.00585
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HSO4- -0.005834393258024 94.829903241325 1.0586866346744 -0.0033388376450779 1.6148627458055E-6 1.862581604426
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 94.829903241325; b = -5.503962125203; c = 1.0586866346744; d = -0.0033388376450779; e = 1.6148627458055E-6; f = 1.862581604426
# cphi value reference: VOI2020
# Editor: Freyer
Na+ Nd(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<->
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Np(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: NEC2000
# Editor: Marquardt
Na+ Np(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Na+ NpO2(CO3)2-3 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)3-5 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(OH)2- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 1
# cphi value reference: FAN/NEC1995
# Editor: Marquardt
Na+ OH- 0.0021542996464022 17.300056299236 0 0.00011826675205965 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 17.300056299236; b = -0.091131605628721; c = 0; d = 0.00011826675205965; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
Na+ PO4-3 -0.03498
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# cphi value reference: SCH/MUN2013a
# Editor: Scharge
Na+ Pu(CO3)4-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Na+ Pu(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: NEC2000
# Editor: Marquardt
Na+ Pu(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Na+ SO4-2 0.0049699330996809 -494.28155511456 -3.1202844717061 0.004681676697336 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -494.28155511456; b = 18.045079042636; c = -3.1202844717061; d = 0.004681676697336; e = 0; f = 0
# cphi value reference: VOI2020
# Editor: Freyer
Na+ Th(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: FEL/RAI1999
# Editor: Marquardt
Na+ Th(OH)3(CO3)- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Na+ U(CO3)4-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
Na+ U(CO3)5-6 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# cphi value reference: NEC/FAN2001
# Editor: Richter
Na+ U(OH)2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)3-4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(OH)4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(SO4)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 4
# data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient
# epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution!
# cphi value reference: PLY/FAN1998
# Editor: Richter
Nd(OH)2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Ca<2+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Cl- -0.016
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 SO4-2 -0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996
# cphi value reference: NEC/FAN1998
# Editor: Marquardt
NdCl2+ Cl- 0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Cl- -0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> and CmCl<2+>
# cphi value reference: NEC/ALT2009
# Editor: Marquardt
Np(CO3)5-6 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: NEC2000
# Editor: Marquardt
Np(OH)2(CO3)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Np(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Np(OH)3+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Np(OH)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Np+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
NpO2(CO3)2-3 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated based on analogies of charge and ionic radius
# cphi value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)2-3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# cphi value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)3-5 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# cphi value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# cphi value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# cphi value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# cphi value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# cphi value reference: WAL/WAL2006
# Editor: Marquardt
NpO2+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: NEC1997
# Editor: Marquardt
Pu(CO3)4-4 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Pu(CO3)5-6 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# cphi value reference: NEC2000
# Editor: Marquardt
Pu(OH)2(CO3)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Pu(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 3
# cphi value reference: MAR/GAO2014
# Editor: Marquardt
Pu(OH)3+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Pu(OH)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
Pu+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# cphi value reference: NEC2000
# Editor: Marquardt
SeO3-2 K+ -0.008580317 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 363.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested
# for 25 °C
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.008580317; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: BIS/HAG2016
# Editor: Bok
SeO3-2 Na+ 0.003337544 0 0 -0.000124498 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.003337544; b = 0; c = 0; d = -0.000124498; e = 0; f = 0
# cphi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Ca+2 0.00896 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In
# BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal
# communication we know its been 0.0. CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00896; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 K+ 0.00059397 0 0 -8.46862E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00059397; b = 0; c = 0; d = -8.46862E-5; e = 0; f = 0
# cphi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Mg+2 0.00896 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00896; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# cphi value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO(OH)3- H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO(OH)3- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 H+ 0.0411
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: values for alpha1 and apha2 are assumed
# cphi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Mg+2 0.025
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Na+ 0.005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# cphi value reference: REA1990
# Editor: Thoenen
Sr+2 Cl- -0.000552
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: SCH2016
# Editor: Scharge
Sr+2 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 4
# data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero.
# cphi value reference: SCH2016
# Editor: Scharge
Tc3O5+2 Cl- 0.0063
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/GAO2016
# Editor: Gaona
TcO(OH)3- Na+ 0.035
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# cphi value reference: YAL/GAO2016
# Editor: Gaona
TcO4- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Mg+2 0.0114
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ 0.00236
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: NEC/KOE1998
# Editor: Gaona
Th+4 Cl- -0.112
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: RAI/MOO2000
# Editor: Marquardt
U(OH)2+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
U(OH)3+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
U(OH)+3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
U(SO4)+2 Cl- -0.2635
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 2, 2
# data description: assumed to be identical with values for the corresponding Np(IV) species
# cphi value reference: RAI/RAO1999
# Editor: Richter
U+4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary
# parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set
# suitable only for [Cl] <0.5 M
# cphi value reference: NEC/FAN2001
# Editor: Richter
UO2(OH)+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# cphi value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Cl- -0.0368
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1
# electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values
# 0.42735/1.644/-0.03686
# cphi value reference: PIT1991
# Editor: Richter
UO2+2 SO4-2 -0.0176
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 1, 3
# data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003
# cphi value reference: PIT1991
# Editor: Richter
############### all alpha1 and alpha2 values #############################################
-ALPHAS
#Ion1 Ion2 Alpha1 Alpha2
(UO2)2(OH)2+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)4+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
(UO2)3(OH)5+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
(UO2)4(OH)7+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Al(OH)4- Ca+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
Al(OH)4- H+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
Al(OH)4- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
Al(OH)4- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
Al(OH)4- Na+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
Am(CO3)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from: Cm(CO3)<+> and Cl<->
# alpha value reference: FAN/KOE1999
# Editor: Marquardt
Am(OH)2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Ca+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Na<+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Ca<2+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Corresponds to TRLFS-Data of Cm
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ SO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data
# KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 SO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996)
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
AmCl2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Am(OH)4)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca3TcO(OH)5+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/GAO2016
# Editor: Gaona
Ca3(Am(OH)6)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(NpO2(OH)5)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: FEL/ALT2016
# Editor: Cevirim
Ca4(Np(OH)8)+4 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Pu(OH)8)+4 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: based on data for analogous Ca4[Th(OH)8]<4+> complex
# alpha value reference: FEL/NEC2010
# Editor: Marquardt
Ca4(Th(OH)8)+4 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: FEL/NEC2010
# Editor: Marquardt
Ca+2 CO3-2 1.4 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 Cl- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Ca+2 HCO3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 HSO4- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Ca+2 OH- 2 50
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Ca+2 SO4-2 1.4 12
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of
# GRE/PUI1997 in analogy to the charge type
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Ca(NpO2(OH)2)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: FEL/ALT2016
# Editor: Cevirim
Cm(CO3)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# alpha value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in
# NEC/FAN1998.
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ SO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from
# Cm(III)-data KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 SO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Lu<3+>
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
CmCl2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Cl- -1 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: SCH/MUN2012
# Editor: Scharge
Cs+ SO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: SCH/MUN2012
# Editor: Scharge
H+ CO3-2 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
H+ Cl- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
H+ HCO3- 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
H+ HSO4- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
H+ OH- 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 0, 0, 0
# alpha value reference: HAR/MOL1984
# Editor: Freyer
H+ SO4-2 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
HSeO3- K+ 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# alpha value reference: HAG/MOO2012
# Editor: Bok
HSeO3- Na+ 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# alpha value reference: HAG/MOO2012
# Editor: Bok
K+ (UO2)3(OH)7- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
K+ CO3-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
K+ Cl- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
K+ H2PO4- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: SCH/MUN2013a
# Editor: Scharge
K+ HCO3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
K+ HPO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: SCH/MUN2013a
# Editor: Scharge
K+ HSO4- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
K+ OH- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
K+ PO4-3 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# alpha value reference: SCH/MUN2013a
# Editor: Scharge
K+ SO4-2 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
K+ U(CO3)4-4 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
K+ U(CO3)5-6 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# alpha value reference: NEC/FAN2001
# Editor: Richter
K+ U(OH)2(CO3)2-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
K+ UO2(OH)3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
K+ UO2(OH)4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Mg(OH)+ CO3-2 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Mg(OH)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: PAN2019
# Editor: Freyer
Mg(OH)+ HCO3- 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Mg3TcO(OH)5+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/GAO2016
# Editor: Gaona
Mg+2 (UO2)3(OH)7- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Mg+2 CO3-2 1.4 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 Cl- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Mg+2 HCO3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 HSO4- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Mg+2 OH- 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 SO4-2 1.4 12
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Mg+2 UO2(OH)3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Na+ (UO2)3(OH)7- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Na+ Am(CO3)2- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(CO3)2<-> and Na<+>
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(CO3)3-3 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 3
# data description: analogue value from:Cm(CO3)3<3-> and Na<+>
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Na+ Am(OH)4- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Am(SO4)2- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Na+ CO3-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Na+ Cl- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 480.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Na+ Cm(CO3)2- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# alpha value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)3-3 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# alpha value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(CO3)4-5 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 3
# alpha value reference: FAN/KOE1999
# Editor: Marquardt
Na+ Cm(SO4)2- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
Na+ H2PO4- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HCO3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: HAR/MOL1984
# Editor: Freyer
Na+ HPO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: SCH/MUN2013a
# Editor: Scharge
Na+ HSO4- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Na+ Nd(OH)4- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<->
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Na+ Np(CO3)5-6 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: NEC2000
# Editor: Marquardt
Na+ Np(OH)2(CO3)2-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Na+ NpO2(CO3)2-3 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)3-5 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(CO3)- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC1997
# Editor: Marquardt
Na+ NpO2(OH)2- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 1
# alpha value reference: FAN/NEC1995
# Editor: Marquardt
Na+ OH- 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Na+ PO4-3 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# alpha value reference: SCH/MUN2013a
# Editor: Scharge
Na+ Pu(CO3)4-4 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Na+ Pu(CO3)5-6 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: NEC2000
# Editor: Marquardt
Na+ Pu(OH)2(CO3)2-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Na+ SO4-2 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: VOI2020
# Editor: Freyer
Na+ Th(CO3)5-6 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: FEL/RAI1999
# Editor: Marquardt
Na+ Th(OH)3(CO3)- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Na+ U(CO3)4-4 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set
# to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set
# is suitable only for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
Na+ U(CO3)5-6 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 2
# data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants;
# value non-transferable to mixed carbonate/chloride solutions
# alpha value reference: NEC/FAN2001
# Editor: Richter
Na+ U(OH)2(CO3)2-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown
# (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter
# set is suitable only for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)2-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3)3-4 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(OH)3- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(OH)4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/CEV2019
# Editor: Richter
Na+ UO2(SO4)2-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 4
# data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient
# epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution!
# alpha value reference: PLY/FAN1998
# Editor: Richter
Nd(OH)2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Ca+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Ca<2+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 SO4-2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996
# alpha value reference: NEC/FAN1998
# Editor: Marquardt
NdCl2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> and CmCl<2+>
# alpha value reference: NEC/ALT2009
# Editor: Marquardt
Np(CO3)5-6 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: NEC2000
# Editor: Marquardt
Np(OH)2(CO3)2-2 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Np(OH)2+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Np(OH)3+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Np(OH)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Np+4 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
NpO2(CO3)2-3 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated based on analogies of charge and ionic radius
# alpha value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)2-3 Mg+2 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# alpha value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)3-5 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# alpha value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Mg+2 0 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions,
# because formation and precipitation of Brucit controls low carbonate concentrations.
# alpha value reference: ALT/BRE2004
# Editor: Marquardt
NpO2(CO3)- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# alpha value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# alpha value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 4
# alpha value reference: WAL/WAL2006
# Editor: Marquardt
NpO2+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: NEC1997
# Editor: Marquardt
Pu(CO3)4-4 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Pu(CO3)5-6 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# alpha value reference: NEC2000
# Editor: Marquardt
Pu(OH)2(CO3)2-2 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Pu(OH)2+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 3
# alpha value reference: MAR/GAO2014
# Editor: Marquardt
Pu(OH)3+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Pu(OH)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
Pu+4 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# alpha value reference: NEC2000
# Editor: Marquardt
SeO3-2 K+ 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 363.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested
# for 25 °C
# alpha value reference: BIS/HAG2016
# Editor: Bok
SeO3-2 Na+ 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# alpha value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Ca+2 1.4 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In
# BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal
# communication we know its been 0.0. CΦ calculated from Cγ
# alpha value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 K+ 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# alpha value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Mg+2 1.4 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: CΦ calculated from Cγ
# alpha value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ 2 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: CΦ calculated from Cγ
# alpha value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- Ca+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO(OH)3- H+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO(OH)3- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO(OH)3- Na+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Ca+2 1.4 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 H+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: values for alpha1 and apha2 are assumed
# alpha value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Mg+2 1.4 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Na+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# alpha value reference: REA1990
# Editor: Thoenen
Sr+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: SCH2016
# Editor: Scharge
Sr+2 SO4-2 1.4 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 4
# data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero.
# alpha value reference: SCH2016
# Editor: Scharge
Tc3O5+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/GAO2016
# Editor: Gaona
TcO(OH)3- Na+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# alpha value reference: YAL/GAO2016
# Editor: Gaona
TcO4- Ca+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Mg+2 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: NEC/KOE1998
# Editor: Gaona
Th+4 Cl- 2 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: RAI/MOO2000
# Editor: Marquardt
U(OH)2+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
U(OH)3+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
U(OH)+3 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may
# lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only
# for chloride concentration <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
U(SO4)+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 2, 2
# data description: assumed to be identical with values for the corresponding Np(IV) species
# alpha value reference: RAI/RAO1999
# Editor: Richter
U+4 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 3, 2
# data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary
# parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set
# suitable only for [Cl] <0.5 M
# alpha value reference: NEC/FAN2001
# Editor: Richter
UO2(OH)+ Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# alpha value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Cl- 2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1
# electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values
# 0.42735/1.644/-0.03686
# alpha value reference: PIT1991
# Editor: Richter
UO2+2 SO4-2 1.4 12
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 1, 3
# data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003
# alpha value reference: PIT1991
# Editor: Richter
############### all theta values #############################################
-THETA
(UO2)3(OH)4+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: YAL/CEV2019
# Editor: Richter
Al(OH)4- Cl- -0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
Am(CO3)2- Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters (analogy to Cm(CO3)2<->)
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Am(CO3)3-3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters (analogy to Cm(CO3)3<3->)
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Am(CO3)+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters (analogy to Cm(CO3)<+>)
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Am(OH)2+ Ca+2 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Pitzer parameter were deduced from Cm-Data and refined by Nd(OH)3(s) and Am(OH)3(s) data.
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)2+ Mg+2 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from: Nd(OH)2<+> and Am(OH)2<+> data (and from interaction with Ca<2+>)
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Pitzer parameter were deduced from Cm-Data.
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)2- Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)2- SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Ca+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 K+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: analogue value from: Nd<3+> and Na<+>
# theta value reference: ALT/BRE2004
# Editor: Marquardt
Am+3 Mg+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> and Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 Na+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
AmCl2+ Ca+2 -0.196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
AmCl2+ Mg+2 -0.196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from CmCl2<+> interaction with Ca<2+> [KOE/FAN1997]
# theta value reference: NEC/ALT2009
# Editor: Marquardt
AmCl2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Ca+2 -0.014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Mg+2 -0.014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from CmCl<2+> interaction with Ca<2+> [KOE/FAN1997]
# theta value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CO3-2 HCO3- -0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 SiO2(OH)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
Ca2(Am(OH)4)+3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Am(OH)6)+3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca+2 H+ 0.096861568224187 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.096861568224187; c = 0; d = 0; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cl- CO3-2 -0.02
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
Cl- H2PO4- 0.10037
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
Cl- HCO3- 0.03
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
Cl- HPO4-2 0.07083
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
Cl- HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Cl- PO4-3 0.24341
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
Cl- SO4-2 0.01999975951872 614.5226089362 0 0.0066204233736244 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 614.5226089362; b = -4.0149983991821; c = 0; d = 0.0066204233736244; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Cl- SiO2(OH)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
Cm(CO3)2- Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: FAN/KOE1999
# Editor: Marquardt
Cm(CO3)3-3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: FAN/KOE1999
# Editor: Marquardt
Cm(CO3)4-5 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: FAN/KOE1999
# Editor: Marquardt
Cm(CO3)+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 4, 1
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Ca+2 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)2+ Mg+2 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: The Pitzer parameters for these species have therefore been adjusted to the present solubility data
# for Nd(OH)3(s) and literature data for the solubility of aged Am(OH)3(s)
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 0, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)2- Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)2- SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# theta value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Ca+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 K+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: analogue value from: Nd<3+> and Na<+>
# theta value reference: ALT/BRE2004
# Editor: Marquardt
Cm+3 Mg+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> and Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 Na+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CmCl2+ Ca+2 -0.196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CmCl2+ Mg+2 -0.196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997)
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CmCl2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Ca+2 -0.014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Mg+2 -0.014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997)
# theta value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Ca+2 -0.09812
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2013
# Editor: Scharge
Cs+ K+ -0.00555
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Mg+2 -0.13117
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Na+ -0.01676
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2013
# Editor: Scharge
H2PO4- HPO4-2 -0.32361
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
HCO3- SiO2(OH)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
K+ Ca+2 0.11559860965783 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.11559860965783; c = 0; d = 0; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
K+ H+ 0.015377431744399 -55.875359263937 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -55.875359263937; b = 0.20278430500932; c = 0; d = 0; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
K+ Mg+2 9.6357988255136E-10 -1048.5973881773 0 -0.0079210297311925 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -1048.5973881773; b = 5.8786678886283; c = 0; d = -0.0079210297311925; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Mg+2 Ca+2 -0.018035230826522 -4785.6280582116 -42.263061386734 0.12329171808287 -5.9523467917494E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -4785.6280582116; b = 225.36273870948; c = -42.263061386734; d = 0.12329171808287; e = -5.9523467917494E-5; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Mg+2 H+ 0.10115592702734 0 0 -0.0031309680558061 5.8285013290036E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.51653862168501; c = 0; d = -0.0031309680558061; e = 5.8285013290036E-6; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Mg+2 Mg(OH)+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: PAN2019
# Editor: Freyer
Mg+2 Mg3(OH)4+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: PAN2019
# Editor: Freyer
Na+ Ca+2 0.058133189525463 2267.2117127993 14.014772007938 -0.021273515304588 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 2267.2117127993; b = -81.053952529918; c = 14.014772007938; d = -0.021273515304588; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Na+ H+ 0.034537720691614 -4.0542575885501 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -4.0542575885501; b = 0.048135767274039; c = 0; d = 0; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Na+ K+ -0.011999855679855 0 0 1.4781672211197E-7 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.012043927235552; c = 0; d = 1.4781672211197E-7; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Na+ Mg(OH)+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: PAN2019
# Editor: Freyer
Na+ Mg3(OH)4+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: PAN2019
# Editor: Freyer
Na+ Mg+2 0.069999158088045 0 0 0.00044723332094534 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.063343456551807; c = 0; d = 0.00044723332094534; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
Nd(OH)2+ Ca+2 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)2+ Mg+2 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm(OH)2<+> data
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> interaction with Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Ca+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 K+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: analogue value from: Nd<3+> and Na<+>
# theta value reference: ALT/BRE2004
# Editor: Marquardt
Nd+3 Mg+2 0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> and Ca<2+>
# theta value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Na+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NdCl2+ Ca+2 -0.196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NdCl2+ Mg+2 -0.196
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+> and Ca<2+>. Cm(III) data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NdCl2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Ca+2 -0.014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Mg+2 -0.014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> and Ca<2+>. Cm(III) data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# theta value reference: NEC/ALT2009
# Editor: Marquardt
NpO2(CO3)2-3 Cl- -0.26
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# theta value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 CO3-2 -1.9
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 5, 2
# data description: A value of -0.83 should be used for carbonate concentrations more than 1 molal. However, the
# corresponding value of the solubility product, obtained by fitting, is lower than the value in the
# THEREDA database.
# theta value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Cl- -0.26
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# theta value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Cl- -0.21
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# theta value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Cl- -0.24
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# theta value reference: FAN/NEC1995
# Editor: Marquardt
NpO2+ Ca+2 0.09
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# theta value reference: FEL/ALT2016
# Editor: Cevirim
NpO2+ K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# theta value reference: NEC1997
# Editor: Marquardt
NpO2+ Mg+2 0.05
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# theta value reference: NEC1997
# Editor: Marquardt
NpO2+ Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 4, 1
# theta value reference: FAN/NEC1995
# Editor: Marquardt
OH- CO3-2 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
OH- Cl- -0.05507306101229 -49.361345504841 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -49.361345504841; b = 0.11048570304889; c = 0; d = 0; e = 0; f = 0
# theta value reference: VOI2020
# Editor: Freyer
OH- HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
OH- SO4-2 -0.011626071686011 0 0.14531158458115 -0.0022722938962054 1.9538423356786E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.33575218581995; c = 0.14531158458115; d = -0.0022722938962054; e = 1.9538423356786E-6; f = 0
# theta value reference: VOI2020
# Editor: Freyer
OH- SiO2(OH)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
PO4-3 HPO4-2 0.25528
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
SO4-2 Al(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
SO4-2 CO3-2 0.02
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
SO4-2 H2PO4- 0.13769
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
SO4-2 HCO3- 0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: HAR/MOL1984
# Editor: Freyer
SO4-2 HPO4-2 0.09124
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
SO4-2 HSO4- -0.1185090938615 121059.80972999 478.64841878646 -0.83397701136569 0.00027042821215948 -5704023.4169222
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 121059.80972999; b = -2844.522811955; c = 478.64841878646; d = -0.83397701136569; e = 0.00027042821215948; f = -5704023.4169222
# theta value reference: VOI2020
# Editor: Freyer
SO4-2 PO4-3 1.09665
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# theta value reference: SCH/MUN2015
# Editor: Scharge
SO4-2 SiO(OH)3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
SeO3-2 Cl- -0.00775 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.00775; b = 0; c = 0; d = 0; e = 0; f = 0
# theta value reference: HAG/MOO2012
# Editor: Bok
SeO3-2 SO4-2 0.05692 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.05692; b = 0; c = 0; d = 0; e = 0; f = 0
# theta value reference: HAG/MOO2012
# Editor: Bok
SeO4-2 CO3-2 0.01997 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.01997; b = 0; c = 0; d = 0; e = 0; f = 0
# theta value reference: BOK2020
# Editor: Bok
SeO4-2 Cl- 0.00317 0 0 5.07444E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00317; b = 0; c = 0; d = 5.07444E-5; e = 0; f = 0
# theta value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 OH- -0.06208 0 0 0.00041714285714286 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 291.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.06208; b = 0; c = 0; d = 0.00041714285714286; e = 0; f = 0
# theta value reference: BOK2020
# Editor: Bok
SeO4-2 SO4-2 -0.05898 0 0 -0.00196229 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.05898; b = 0; c = 0; d = -0.00196229; e = 0; f = 0
# theta value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- Cl- -0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
SiO(OH)3- SiO2(OH)2-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Al(OH)4- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# theta value reference: REA1990
# Editor: Thoenen
Sr+2 Ca+2 0.45946
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: SCH2016
# Editor: Scharge
Sr+2 K+ 0.041523
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: SCH2016
# Editor: Scharge
Sr+2 Mg+2 0.0014857
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# theta value reference: SCH2016
# Editor: Scharge
Sr+2 Na+ 0.101684
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: SCH2016
# Editor: Scharge
TcO4- Cl- 0.067
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# theta value reference: NEC/KOE1998
# Editor: Gaona
Th(CO3)5-6 Cl- 1.8
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# theta value reference: MAR/GAO2014
# Editor: Marquardt
Th+4 H+ 0.6
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# theta value reference: MAR/GAO2014
# Editor: Marquardt
Th+4 Na+ 0.42
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# theta value reference: MAR/GAO2014
# Editor: Marquardt
UO2(CO3)2-2 Cl- -0.25
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# data description: Estimated value assuming that Θa/Cl-= -0.25±0.1 for a=Np(V)-cabonato complex NpO2(CO3)n1-2n with
# n=1-3 ([RUN/NEU1996]), valid only for low ionic strength (<0-5-1m)
# theta value reference: NEC/FAN2001
# Editor: Richter
UO2(CO3)3-4 Cl- -0.25
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# data description: Estimated value assuming that Θa/Cl-= -0.25±0.1 for a=Np(V)-cabonato complex NpO2(CO3)n1-2n with
# n=1-3 ([RUN/NEU1996]), valid only for low ionic strength (<0-5-1m)
# theta value reference: NEC/FAN2001
# Editor: Richter
UO2+2 Mg+2 0.08
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Na+ 0.03
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# theta value reference: YAL/CEV2019
# Editor: Richter
############### all lamda values #############################################
-LAMDA
CO2 CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: HAR/MOL1984
# Editor: Freyer
CO2 Ca+2 0.183
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 4
# lamda value reference: REA1990
# Editor: Thoenen
CO2 Cl- -0.005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: REA1990
# Editor: Freyer
CO2 H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: HAR/MOL1984
# Editor: Freyer
CO2 HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: HAR/MOL1984
# Editor: Freyer
CO2 HSO4- -0.003
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: HAR/MOL1984
# Editor: Freyer
CO2 K+ 0.051
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 4
# lamda value reference: REA1990
# Editor: Thoenen
CO2 Mg(OH)+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: HAR/MOL1984
# Editor: Freyer
CO2 Mg+2 0.183
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 4
# lamda value reference: REA1990
# Editor: Thoenen
CO2 Na+ 0.1
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 4
# lamda value reference: REA1990
# Editor: Thoenen
CO2 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: HAR/MOL1984
# Editor: Freyer
CO2 SO4-2 0.097
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 4
# lamda value reference: REA1990
# Editor: Thoenen
Mg+2 UO2(CO3) 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated value according to SIT with epsilon(ik)=0 for neutral species
# lamda value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(CO3) 0.05
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# data description: valid until 3.5 M NaClO4
# lamda value reference: NEC/FAN2001
# Editor: Richter
NpO2(OH) Cl- -0.19
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# lamda value reference: FAN/NEC1995
# Editor: Marquardt
NpO2(OH) K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# data description: estimated based on analogies of charge and ionic radius
# lamda value reference: NEC1997
# Editor: Marquardt
NpO2(OH) Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# data description: estimated based on analogies of charge and ionic radius
# lamda value reference: NEC1997
# Editor: Marquardt
NpO2(OH) Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 4, 1
# lamda value reference: FAN/NEC1995
# Editor: Marquardt
NpO2Cl Ca+2 0.11
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: FEL/ALT2016
# Editor: Cevirim
NpO2Cl Cl- 0.011
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: FEL/ALT2016
# Editor: Cevirim
SO4-2 UO2(CO3) 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# data description: estimated value according to SIT with epsilon(ik)=0 for neutral species
# lamda value reference: NEC/FAN2001
# Editor: Richter
Si(OH)4 Ca+2 -0.040031663675 0 0 0.01905021 -2.903E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = -3.13927572; b = 0.01905021; c = -2.903E-5; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
Si(OH)4 Cl- 0.1870899418 0 0 -0.01009447 1.468E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# data description: experimentally funded up to 373.15 K, extrapolated above 373.15 K
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = 1.89180073; b = -0.01009447; c = 1.468E-5; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
Si(OH)4 H+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 2
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
Si(OH)4 K+ -0.160269156725 0 0 0.00997044 -1.461E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = -1.83422294; b = 0.00997044; c = -1.461E-5; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
Si(OH)4 Mg+2 -0.040031663675 0 0 0.01905021 -2.903E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# data description: in analogy to Mg<2+> interaction
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = -3.13927572; b = 0.01905021; c = -2.903E-5; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
Si(OH)4 Na+ -0.090053149575 0 0 0.00951253 -1.427E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = -1.65770483; b = 0.00951253; c = -1.427E-5; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
Si(OH)4 SO4-2 0.2039225637 0 0 -0.01832861 2.712E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 573.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# original temperature function in THEREDA: NEA
# original coefficients from THEREDA: a = 3.257808017; b = -0.01832861; c = 2.712E-5; d = 0; e = 0; f = 0
# lamda value reference: WIL2013
# Editor: Thoenen
U(SO4)2 Cl- 0.29
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 2, 2
# lamda value reference: RAI/RAO1999
# Editor: Richter
UO2(CO3) Cl- -0.25
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 2
# data description: estimated value assuming that theta(a,Cl<->)=-0.25+-0.1 for a=Np(V)-carbonato complex
# NpO2(CO3)n<1-2n> with n=1-3 ([RUN/NEU1996])
# lamda value reference: NEC/FAN2001
# Editor: Richter
Am(OH)3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)3 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)3 Na+ -0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)3 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Ca+2 UO2(OH)2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# data description: estimated value according to SIT with epsilon(ik)=0 for neutral species
# lamda value reference: NEC/FAN2001
# Editor: Richter
Cm(OH)3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)3 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)3 Na+ -0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)3 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
K+ U(OH)4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre
# parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength:
# parameter set is suitable only for chloride concentration <0.5 M
# lamda value reference: NEC/FAN2001
# Editor: Richter
K+ UO2(OH)2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# lamda value reference: YAL/CEV2019
# Editor: Richter
Mg+2 U(OH)4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre
# parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength:
# parameter set is suitable only for chloride concentration <0.5 M
# lamda value reference: NEC/FAN2001
# Editor: Richter
Mg+2 UO2(OH)2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# lamda value reference: YAL/CEV2019
# Editor: Richter
Na+ U(OH)4 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre
# parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength:
# parameter set is suitable only for chloride concentration <0.5 M
# lamda value reference: NEC/FAN2001
# Editor: Richter
Na+ UO2(OH)2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# lamda value reference: YAL/CEV2019
# Editor: Richter
Nd(OH)3 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)3 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)3 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)3 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)3 Na+ -0.2
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from: Cm(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)3 OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: anologue value from:Am(OH)3<0>
# lamda value reference: NEC/ALT2009
# Editor: Marquardt
Np(OH)4 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Np(OH)4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Np(OH)4 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Np(OH)4 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Np(OH)4 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
O2 CO3-2 0.3681
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 Ca+2 0.2764 9055 30.82 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.2764; b = 9055; c = 30.82; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 Cl- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 0, 0, 0
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 H2PO4- 0.1292
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 H3PO4 0.0139
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 H+ 0.03643 3007 9.906 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 288.15 - 310.2 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.03643; b = 3007; c = 9.906; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 HPO4-2 0.3078
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 HSO4- 0.03295 5016 16.28 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 288.15 - 310.2 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.03295; b = 5016; c = 16.28; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 K+ 0.1505 -1580 -5.328 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.1505; b = -1580; c = -5.328; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 Mg+2 0.2476 6038 20.73 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.2476; b = 6038; c = 20.73; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 Na+ 0.1487 1847 6.185 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.1487; b = 1847; c = 6.185; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 OH- 0.06238 1776 5.624 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 288.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.06238; b = 1776; c = 5.624; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 PO4-3 0.2878
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# lamda value reference: BOK/MOO2016
# Editor: Bok
O2 SO4-2 0.1262 7499 26.96 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.1262; b = 7499; c = 26.96; d = 0; e = 0; f = 0
# lamda value reference: BOK/MOO2016
# Editor: Bok
Pu(OH)4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Pu(OH)4 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Pu(OH)4 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
Th(OH)4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 2
# lamda value reference: NEC2000
# Editor: Marquardt
U(OH)4 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre
# parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength:
# parameter set is suitable only for chloride concentration <0.5 M
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(OH)2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# lamda value reference: YAL/CEV2019
# Editor: Richter
UO2(OH)2 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# data description: estimated value according to SIT with epsilon(ik)=0 for neutral species
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(SO4) Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(SO4) Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(SO4) K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(SO4) Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(SO4) Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# lamda value reference: NEC/FAN2001
# Editor: Richter
UO2(SO4) SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 3, 2
# lamda value reference: NEC/FAN2001
# Editor: Richter
############### all psi values #############################################
-PSI
(UO2)3(OH)4+2 Na+ Cl- 0.02
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: YAL/CEV2019
# Editor: Richter
Am(CO3)2- Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters (analogy to Cm(CO3)2<->)
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Am(CO3)3-3 Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 2
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters (analogy to Cm(CO3)3<3->)
# psi value reference: FAN/KOE1999
# Editor: Marquardt
Am(CO3)+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 0, 2
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters (analogy to Cm(CO3)<+>)
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Am(OH)2+ Ca+2 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: Pitzer parameter were deduced from Cm-Data and refined by Nd(OH)3(s) and Am(OH)3(s) data.
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)2+ Mg+2 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# data description: value from: Nd(OH)2<+> and Am(OH)2<+> data
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Cl- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Cl- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Na<+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Cl- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: from interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- OH- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)4- OH- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Ca+2 Cl- 0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Mg+2 Cl- 0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(OH)+2 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am(SO4)2- Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)2- SO4-2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Am(SO4)+ Na+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 2, 4
# data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary
# parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace
# activity coefficients are included with the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Am+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 K+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: analogue value from: Nd<3+> and Na<+>
# psi value reference: ALT/BRE2004
# Editor: Marquardt
Am+3 Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> and Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Am+3 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl2+ Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl2+ Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from CmCl<2+> interaction with Ca<2+> (Cm(III) data from KOE/FAN1997)
# psi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from CmCl<2+> (Cm(III) data from KOE/FAN1997)
# psi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from CmCl<2+> interaction with Ca<2+> (Cm(III) data from KOE/FAN1997)
# psi value reference: NEC/ALT2009
# Editor: Marquardt
AmCl+2 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from CmCl<2+> (Cm(III) data from KOE/FAN1997)
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CO3-2 Cl- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 Cl- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 HCO3- H+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 HCO3- K+ 0.012
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 HCO3- Mg(OH)+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 HCO3- Na+ 0.002
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
CO3-2 SiO2(OH)2-2 K+ -0.009
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
CO3-2 SiO2(OH)2-2 Na+ -0.005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Ca2(Am(OH)4)+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Cm(OH)4)+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca2(Nd(OH)4)+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca2[Cm(OH)4]<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Am(OH)6)+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Cm(OH)6)+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca3(Nd(OH)6)+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca3[Cm(OH)6]<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca+2 Cl- HSO4- -0.0054670768459424 0 -40.770364736304 0.24044838306573 -0.00017294791989897 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 175.9718762403; c = -40.770364736304; d = 0.24044838306573; e = -0.00017294791989897; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca+2 Cl- OH- -0.037840579052168 98.197927897047 0 0.0015196827300499 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 98.197927897047; b = -0.82029144903482; c = 0; d = 0.0015196827300499; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca+2 Cl- SO4-2 -0.017920500330748 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.017920500330748; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca+2 H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 H+ Cl- -0.011909725759463 19.81649946479 0.01716608551326 0.00010808358001082 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 19.81649946479; b = -0.20840514246196; c = 0.01716608551326; d = 0.00010808358001082; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca+2 H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 H+ HSO4- 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca+2 H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Ca+2 H+ SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca+2 Mg+2 SiO2(OH)2-2 0.024
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Ca+2 SO4-2 HSO4- -0.19432695558257 -1756.3687257201 -7.2842510000601 0.0070015551265861 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -1756.3687257201; b = 45.111773528174; c = -7.2842510000601; d = 0.0070015551265861; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Ca(Am(OH)3)+2 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Cm(OH)3)+2 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Ca(Nd(OH)3)+2 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Ca[Cm(OH)3]<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cl- Al(OH)4- H+ 0.013
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Cl- Al(OH)4- Na+ -0.006
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Cl- CO3-2 K+ 0.004
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Cl- CO3-2 Na+ 0.0085
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Cl- HCO3- Mg+2 -0.096
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Cl- HCO3- Na+ -0.015
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Cl- SiO(OH)3- H+ 0.013
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Cl- SiO2(OH)2-2 Ca+2 -0.018
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Cl- SiO2(OH)2-2 Mg+2 -0.004
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Cl- SiO2(OH)2-2 Na+ 0.0014
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Cm(CO3)2- Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: FAN/KOE1999
# Editor: Marquardt
Cm(CO3)3-3 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: FAN/KOE1999
# Editor: Marquardt
Cm(CO3)4-5 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: FAN/KOE1999
# Editor: Marquardt
Cm(CO3)+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 4, 1
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: FAN/KOE1999
# Editor: Marquardt
Cm(OH)2+ Ca+2 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)2+ Mg+2 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Ca+2 Cl- 0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Mg+2 Cl- 0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(OH)+2 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 0, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm(SO4)2- Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)2- Na+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Cm(SO4)+ Na+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 4
# data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are
# therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with
# the binary parameters
# psi value reference: NEC/FAN1998
# Editor: Marquardt
Cm+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 K+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: analogue value from: Nd<3+> and Na<+>
# psi value reference: ALT/BRE2004
# Editor: Marquardt
Cm+3 Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> and Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cm+3 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl2+ Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl2+ Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997)
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# data description: Cm(III) data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997)
# psi value reference: NEC/ALT2009
# Editor: Marquardt
CmCl+2 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Cs+ Ca+2 Cl- -0.01171
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Ca+2 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 4, 1
# psi value reference: SCH/MUN2012
# Editor: Scharge
Cs+ Cl- SO4-2 0.01039
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ K+ Cl- 0.0002
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ K+ SO4-2 0.00306
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Mg+2 Cl- -0.01033
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Mg+2 SO4-2 -0.03584
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Na+ Cl- -0.00485
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
Cs+ Na+ SO4-2 -0.00012
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2013
# Editor: Scharge
H+ K+ SiO(OH)3- -0.0265
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
H+ Mg+2 SiO(OH)3- -0.178
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
H+ Na+ SiO(OH)3- -0.0129
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
HCO3- CO3-2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
HCO3- CO3-2 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
HCO3- Cl- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
HCO3- Cl- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
HCO3- SO4-2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
HCO3- SO4-2 K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
HCO3- SiO2(OH)2-2 Mg+2 -0.161
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
HCO3- SiO2(OH)2-2 Na+ -0.005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
K+ Ca+2 Cl- -0.04318845586513 -27.076725039389 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -27.076725039389; b = 0.047627324914306; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ Ca+2 SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
K+ Cl- H2PO4- -0.01199
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ Cl- HPO4-2 -0.00736
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ Cl- OH- -0.0032270178141549 -1.7041006193998 0 2.0219382524505E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -1.7041006193998; b = -0.0035398452300198; c = 0; d = 2.0219382524505E-5; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ Cl- PO4-3 -0.01632
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ Cl- SO4-2 -6.4651484166234E-10 -206.37961777617 0 -0.0019995439509291 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -206.37961777617; b = 1.2883646581274; c = 0; d = -0.0019995439509291; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ H+ Al(OH)4- -0.0265
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
K+ H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
K+ H+ Cl- -0.013194296392262 43.641634505983 0.11186779758254 2.1245520115461E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 43.641634505983; b = -0.80328100366829; c = 0.11186779758254; d = 2.1245520115461E-5; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
K+ H+ HSO4- -0.021169075379349 0 8.9118197895243 -0.052680816405075 3.8989631006074E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -38.556260568886; c = 8.9118197895243; d = -0.052680816405075; e = 3.8989631006074E-5; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
K+ H+ SO4-2 -0.0058488136949966 -40.466204101269 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -40.466204101269; b = 0.1298754999098; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ H+ SiO2(OH)2-2 0.197
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
K+ HPO4-2 H2PO4- 0.0632
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ Mg+2 Cl- -0.021999734986016 332.1117055746 0 0.0053773109904384 -3.7316131192495E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 332.1117055746; b = -2.4074372638162; c = 0; d = 0.0053773109904384; e = -3.7316131192495E-6; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ Mg+2 SO4-2 -0.048011889034437 5156.2969511095 35.790366227674 -0.079512841289314 2.7966251728907E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 5156.2969511095; b = -200.04065187323; c = 35.790366227674; d = -0.079512841289314; e = 2.7966251728907E-5; f = 0
# psi value reference: VOI2020
# Editor: Freyer
K+ Mg+2 SiO2(OH)2-2 -0.084
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
K+ PO4-3 HPO4-2 -0.02975
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ SO4-2 H2PO4- -0.0365
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ SO4-2 HPO4-2 0.011
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
K+ SO4-2 OH- -0.0097309897555057 -42.09030770341 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -42.09030770341; b = 0.13144059402249; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Mg(OH)+ Cl- Mg+2 0.0228383122955 0 0 -0.02038 3.37678E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 333.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 3.0974; c = 0; d = -0.02038; e = 3.37678E-5; f = 0
# psi value reference: PAN2019
# Editor: Freyer
Mg+2 Ca+2 Cl- -0.011778176199068 -1.2470933044681 3.8980831378916 -0.025664432256901 2.0755538998136E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -1.2470933044681; b = -16.410481508209; c = 3.8980831378916; d = -0.025664432256901; e = 2.0755538998136E-5; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Mg+2 Ca+2 SO4-2 -0.011999857492789 -2574.0685192579 -8.0094078826147 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -2574.0685192579; b = 54.255844305731; c = -8.0094078826147; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Mg+2 Cl- SO4-2 -0.0039999506773858 -669.97194202899 0 -0.016474198701064 1.4847701425221E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -669.97194202899; b = 5.835016300439; c = 0; d = -0.016474198701064; e = 1.4847701425221E-5; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Mg+2 H+ Al(OH)4- -0.0178
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Mg+2 H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 H+ Cl- -0.0098523139895225 -1357.291354862 -11.309231470323 0.029270572012749 -1.1173505755006E-5 -33.683663900415
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -1357.291354862; b = 61.244574321968; c = -11.309231470323; d = 0.029270572012749; e = -1.1173505755006E-5; f = -33.683663900415
# psi value reference: VOI2020
# Editor: Freyer
Mg+2 H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 4, 1, 1
# psi value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 H+ HSO4- -0.01779978591617 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.01779978591617; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Mg+2 H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Mg+2 H+ SO4-2 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Mg+2 Mg3(OH)4+2 Cl- 0.0669611284025 0 0 -0.01616 2.4169E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 333.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 2.7366; c = 0; d = -0.01616; e = 2.4169E-5; f = 0
# psi value reference: PAN2019
# Editor: Freyer
Na+ Ca+2 Cl- -0.0010946055908976 -6187.9848457514 -57.161708609056 0.1738529135847 -8.7225483432558E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -6187.9848457514; b = 302.35739705815; c = -57.161708609056; d = 0.1738529135847; e = -8.7225483432558E-5; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ Ca+2 OH- 0.25517013134584 0 -1196.0108422476 7.5376900425161 -0.0058434783691142 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 5086.7271220654; c = -1196.0108422476; d = 7.5376900425161; e = -0.0058434783691142; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ Ca+2 SO4-2 -0.024987752573268 541.22316435143 5.6455312394011 -0.018943553671297 1.022002329665E-5 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 541.22316435143; b = -29.266691709664; c = 5.6455312394011; d = -0.018943553671297; e = 1.022002329665E-5; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ Ca+2 SiO2(OH)2-2 -0.055
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Na+ Cl- H2PO4- -0.01208
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ Cl- HPO4-2 -0.00883
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ Cl- OH- -0.0042736390951091 0 0.82841289169523 -0.0047316287918696 3.3739475013531E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -3.6134228263876; c = 0.82841289169523; d = -0.0047316287918696; e = 3.3739475013531E-6; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ Cl- PO4-3 -0.00243
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ Cl- SO4-2 0.0013999831181882 -128.33005652775 0 -0.0014406956726201 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -128.33005652775; b = 0.86136451656744; c = 0; d = -0.0014406956726201; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ H+ Al(OH)4- -0.0129
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Na+ H+ CO3-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Na+ H+ Cl- -0.0025110229452219 3.5930460352396 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 3.5930460352396; b = -0.014562158397979; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ H+ HCO3- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Na+ H+ HSO4- -0.014632734018883 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.014632734018883; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ H+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Na+ H+ SO4-2 0.013076549062069 2.4789883143905 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 2.4789883143905; b = 0.0047619815142221; c = 0; d = 0; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ HPO4-2 H2PO4- 0.03781
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ HSO4- SO4-2 0.0052319950057418 19.897194395333 0 0.00014045314330387 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 19.897194395333; b = -0.10337962667629; c = 0; d = 0.00014045314330387; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ K+ CO3-2 0.003
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Na+ K+ Cl- -0.0017999783489825 0 0 2.0466063852306E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.0079019352865476; c = 0; d = 2.0466063852306E-5; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ K+ H2PO4- -0.01143
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ K+ HCO3- -0.003
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
Na+ K+ HPO4-2 0.00099
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ K+ OH- -0.003708819758295 -184.02481604426 0 -0.0016045025401407 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -184.02481604426; b = 1.0918958699862; c = 0; d = -0.0016045025401407; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ K+ SO4-2 -0.0099998797274884 0 0 0.00035397644260028 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -0.11553795608876; c = 0; d = 0.00035397644260028; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ K+ SiO2(OH)2-2 -0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Na+ Mg(OH)+ Cl- 0.0781766 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.0781766; c = 0; d = 0; e = 0; f = 0
# psi value reference: PAN2019
# Editor: Freyer
Na+ Mg3(OH)4+2 Cl- 0.06614941831 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = 0.06614941831; c = 0; d = 0; e = 0; f = 0
# psi value reference: PAN2019
# Editor: Freyer
Na+ Mg+2 Cl- -0.011999856476722 0 0.61887315665404 -0.0036785430669313 2.6436682037405E-6 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = 0; b = -2.676336620362; c = 0.61887315665404; d = -0.0036785430669313; e = 2.6436682037405E-6; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ Mg+2 SO4-2 -0.014999819688294 -73.684333778339 0 -0.00078038961404775 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -73.684333778339; b = 0.46481181021108; c = 0; d = -0.00078038961404775; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ Mg+2 SiO2(OH)2-2 -0.015
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Na+ PO4-3 HPO4-2 0.00207
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ SO4-2 H2PO4- -0.01414
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ SO4-2 HPO4-2 -0.01911
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 1, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Na+ SO4-2 OH- -0.011499420768239 -2.5544677443021 0 0.00014773561200313 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 393.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-function
# original coefficients from THEREDA: a = -2.5544677443021; b = -0.046979066690721; c = 0; d = 0.00014773561200313; e = 0; f = 0
# psi value reference: VOI2020
# Editor: Freyer
Na+ SO4-2 PO4-3 -0.28058
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 1
# psi value reference: SCH/MUN2015
# Editor: Scharge
Nd(OH)2+ Ca+2 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm(OH)2<+> data
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)2+ Mg+2 Cl- 0.07
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: value from TRLFS Cm data
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- K+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Na<+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)4- Na+ OH- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Am(OH)4<-> interaction
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Ca+2 Cl- 0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Mg+2 Cl- 0.04
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> interaction with Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd(OH)+2 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 K+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# data description: analogue value from: Nd<3+> and Na<+>
# psi value reference: ALT/BRE2004
# Editor: Marquardt
Nd+3 Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: Nd<3+> and Ca<2+>
# psi value reference: NEC/ALT2009
# Editor: Marquardt
Nd+3 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 3
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl2+ Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl2+ Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+> and Ca<2+>. Cm(III) data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Ca+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+> interaction with Ca<2+>. Cm(III) data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NdCl+2 Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 1
# data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997
# psi value reference: NEC/ALT2009
# Editor: Marquardt
NpO2(CO3)2-3 Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 CO3-2 Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 3, 5
# data description: Analogy to K<+>
# psi value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)3-5 Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2(CO3)- Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Cl- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Cl- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2(OH)2- Cl- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2+ K+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2+ Mg+2 Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 2, 4, 2
# psi value reference: NEC1997
# Editor: Marquardt
NpO2+ Na+ Cl- 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 4, 2
# psi value reference: NEC1997
# Editor: Marquardt
OH- CO3-2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- CO3-2 K+ -0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- CO3-2 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- CO3-2 Na+ -0.017
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- Cl- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- HCO3- Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- HCO3- K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- HCO3- Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- HCO3- Na+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- SO4-2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- SO4-2 Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
OH- SiO2(OH)2-2 K+ -0.05
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
OH- SiO2(OH)2-2 Na+ -0.009
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SO4-2 Al(OH)4- K+ -0.0677
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SO4-2 Al(OH)4- Mg+2 -0.0425
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SO4-2 Al(OH)4- Na+ -0.0094
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SO4-2 CO3-2 K+ -0.009
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
SO4-2 CO3-2 Na+ -0.005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
SO4-2 HCO3- Mg+2 -0.161
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
SO4-2 HCO3- Na+ -0.005
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: HAR/MOL1984
# Editor: Freyer
SO4-2 SiO(OH)3- K+ -0.0677
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SO4-2 SiO(OH)3- Mg+2 -0.0425
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SO4-2 SiO(OH)3- Na+ -0.0094
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SeO3-2 Cl- K+ 0.00254 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00254; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: HAG/MOO2012
# Editor: Bok
SeO3-2 Cl- Na+ 0 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: HAG/MOO2012
# Editor: Bok
SeO3-2 Na+ K+ 0.00085 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00085; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: HAG/MOO2012
# Editor: Bok
SeO3-2 SO4-2 K+ -0.10277 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.10277; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: HAG/MOO2012
# Editor: Bok
SeO3-2 SO4-2 Na+ -0.01978 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.01978; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: HAG/MOO2012
# Editor: Bok
SeO4-2 Cl- Ca+2 0.152 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.152; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Cl- K+ 0 0 0 9.54329E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 9.54329E-5; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Cl- Mg+2 0.00939 0 0 -0.000204945 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00939; b = 0; c = 0; d = -0.000204945; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Cl- Na+ 0 0 0 5.72674E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 5.72674E-5; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 K+ Mg+2 -0.04568 0 0 0.000521087 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.04568; b = 0; c = 0; d = 0.000521087; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ Ca+2 -0.0489 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.0489; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ K+ 0.01949 0 0 -0.000326817 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.01949; b = 0; c = 0; d = -0.000326817; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 Na+ Mg+2 -0.01557 0 0 -3.67813E-5 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.01557; b = 0; c = 0; d = -3.67813E-5; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 SO4-2 K+ 0.00728 0 0 0.0021818 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.00728; b = 0; c = 0; d = 0.0021818; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 SO4-2 Mg+2 0.0605 0 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 298.15 - 298.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.0605; b = 0; c = 0; d = 0; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SeO4-2 SO4-2 Na+ 0.02598 0 0 0.000275496 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 373.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from
# constructed isoactivity lines.
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.02598; b = 0; c = 0; d = 0.000275496; e = 0; f = 0
# psi value reference: BIS/HAG2016
# Editor: Bok
SiO(OH)3- SiO2(OH)2-2 K+ -0.0677
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SiO(OH)3- SiO2(OH)2-2 Mg+2 -0.0425
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SiO(OH)3- SiO2(OH)2-2 Na+ -0.0094
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Al(OH)4- K+ -0.0677
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Al(OH)4- Mg+2 -0.0425
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
SiO2(OH)2-2 Al(OH)4- Na+ -0.0094
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 2, 4
# psi value reference: REA1990
# Editor: Thoenen
Sr+2 Ca+2 Cl- -0.081237
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: SCH2016
# Editor: Scharge
Sr+2 K+ Cl- -0.02144
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: SCH2016
# Editor: Scharge
Sr+2 Mg+2 Cl- -0.0031398
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 2, 4
# psi value reference: SCH2016
# Editor: Scharge
Sr+2 Na+ Cl- -0.014575
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: SCH2016
# Editor: Scharge
Sr+2 Na+ SO4-2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 3, 3, 4
# data description: The coefficient psi(Na-Sr-SO4) is set to zero.
# psi value reference: SCH2016
# Editor: Scharge
TcO4- Cl- Ca+2 -0.033
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Cl- K+ -0.011
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Cl- Mg+2 -0.0115
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Cl- Na+ -0.0085
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- K+ Mg+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Mg+2 Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ Ca+2 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ K+ 0
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: NEC/KOE1998
# Editor: Gaona
TcO4- Na+ Mg+2 -0.02
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: NEC/KOE1998
# Editor: Gaona
Th(CO3)5-6 Cl- Na+ 0.3
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: MAR/GAO2014
# Editor: Marquardt
Th+4 H+ Cl- 0.08
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: MAR/GAO2014
# Editor: Marquardt
Th+4 Na+ Cl- 0.21
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 3
# psi value reference: MAR/GAO2014
# Editor: Marquardt
UO2+2 Mg+2 Cl- -0.072
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: YAL/CEV2019
# Editor: Richter
UO2+2 Na+ Cl- -0.01
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: YAL/CEV2019
# Editor: Richter
############### all zeta values #############################################
-ZETA
O2 Ca+2 Cl- -0.01997 -28.51 0 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.01997; b = -28.51; c = 0; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 H+ HSO4- -0.003021 -4656 -15.33 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 288.15 - 310.2 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.003021; b = -4656; c = -15.33; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 K+ CO3-2 -0.1535
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 K+ Cl- -0.02287 957.6 3.131 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.02287; b = 957.6; c = 3.131; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 K+ HPO4-2 -0.1501
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 K+ SO4-2 -0.1575 0 -2.94 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.1575; b = 0; c = -2.94; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Mg+2 Cl- -0.01016 -1198 -4.114 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.01016; b = -1198; c = -4.114; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Mg+2 SO4-2 -0.06875 -6975 -25.51 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.06875; b = -6975; c = -25.51; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Na+ CO3-2 -0.06305
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Na+ Cl- -0.01032 -569.9 -1.993 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 273.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = -0.01032; b = -569.9; c = -1.993; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Na+ PO4-3 -0.08188
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Na+ SO4-2 0.01468 -8177 -29.17 0 0 0
# datatype: IPT, si unit: -
# temperature range min - max: 278.15 - 318.15 K
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# original temperature function in THEREDA: Pitzer-PHREEQC
# original coefficients from THEREDA: a = 0.01468; b = -8177; c = -29.17; d = 0; e = 0; f = 0
# psi value reference: BOK/MOO2016
# Editor: Bok
############### all eta values #############################################
-ETA
O2 Cl- SO4-2 -0.2072
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: BOK/MOO2016
# Editor: Bok
O2 Na+ Mg+2 -0.01709
# datatype: IP298, si unit: -
# calculation mode: Entered
# evaluation data quality, ip class, data source: 1, 1, 4
# psi value reference: BOK/MOO2016
# Editor: Bok
#############################################################
# Template for solid ideal and non-ideal solutions, to be used for scripts with PHREEQC
#############################################################
# SOLID_SOLUTIONS 12
# CNASH_ss # ideal
# -comp (CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel) 0 0
# -comp (CaO)1(SiO2)1.5:2.5H2O_ss5(gel) 0 0
# -comp (CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel) 0 0
# -comp CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel) 0 0
# -comp (CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel) 0 0
# -comp (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel) 0 0
# -comp (CaO)1.5(SiO2)1:2.5H2O_ss5(gel) 0 0
# -comp (CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel) 0 0
# CSH-1-extended_ss # ideal
# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) 0 0
# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) 0 0
# -comp SiO2:1H2O_ss1(gel) 0 0
# -comp (Ca(OH)2)0.8333SiO2:1H2O_ss1(gel) 0 0
# CSH-2-extended_ss # ideal
# -comp (Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel) 0 0
# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) 0 0
# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) 0 0
# -comp (Ca(OH)2)0.8333SiO2:1H2O_ss2(gel) 0 0
# CSH-II_ss # ideal
# -comp SiO2(CaO)1.666667:2.1H2O_ss(gel) 0 0
# -comp SiO2(CaO)0.833333:1.333333H2O_ss(gel) 0 0
# CSH-quat_KSH_NaSH_ss # ideal
# -comp (CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel) 0 0
# -comp (CaO)0.6667(SiO2):1.5H2O_ss3(gel) 0 0
# -comp (CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel) 0 0
# -comp (CaO)1.3333(SiO2):2.1667H2O_ss3(gel) 0 0
# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) 0 0
# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) 0 0
# CSH3T_ss # ideal
# -comp (CaO)1.5(SiO2)1:2.5H2O_ss4(gel) 0 0
# -comp (CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel) 0 0
# -comp (CaO)1(SiO2)1.5:2.5H2O_ss4(gel) 0 0
# Ettringite-30-32H2O_ss # ideal
# -comp Ca6Al2(SO4)3(OH)12:24H2O_ss(cr) 0 0
# -comp Ca6Al2(SO4)3(OH)12:26H2O_ss(cr) 0 0
# M-S-H_ss # ideal
# -comp Mg1.5SiO3.5:2.5H2O(cr) 0 0
# -comp Mg1.5Si2O5.5:2.5H2O(cr) 0 0
# MgAl-OH-LDH_ss # ideal
# -comp Mg4Al2(OH)14:3H2O_ss(cr) 0 0
# -comp Mg8Al2(OH)22:3H2O_ss(cr) 0 0
# -comp Mg6Al2(OH)18:3H2O_ss(cr) 0 0
# SO4-CO3-AFt_ss # non-ideal
# -comp1 Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr) 0 0
# -comp2 Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr) 0 0
# -Gugg_nondim 1.67 0.946
# SO4-OH-AFm_ss # non-ideal
# -comp1 Ca4Al2(SO4)(OH)12:6H2O_ss(cr) 0 0
# -comp2 Ca4Al2(OH)14:6H2O_ss(cr) 0 0
# -Gugg_nondim 0.188 2.49
# Straetlingite-7-8H2O_ss # ideal
# -comp Ca2Al2SiO7:8H2O_ss(cr) 0 0
# -comp Ca2Al2SiO7:7H2O_ss(cr) 0 0
############### References #############################################
# NotApplicable
# Type: Journal
# Language: English
# DYR/IVA1969
# Type: Journal
# Language: English
# Title: Solubility curves of calcium , strontium, and lead sulfates
# Author: Dyrssen, D., Ivanova, E. K., Oren, K.
# Pubname: Moscow University Bulletin
# Year: 1969
# Volume: 24
# Page: 32-35
# OET/RAN1976
# Type: Book
# Language: English
# Title: The Chemical Thermodynamics of Actinide Elements and Compounds Part 1. The Actinide Elements
# Author: Ackermann, R. J., Oetting, F. L., Rand, M. H.
# Year: 1976
# Publisher: IAEA, International Atomic Energy Agency
# Location: Vienna
# FUG/OET1976
# Type: Book
# Language: English
# Title: The Chemical Thermodynamics of Actinide Elements and Compounds Part 2: The Actinide Aqueous Ions
# Author: Fuger, J., Oetting, F. L.
# Year: 1976
# Publisher: IAEA, International Atomic Energy Agency
# ISBN_ISSN: 978-9201491763
# Location: Vienna
# WAG/EVA1982
# Type: Book
# Language: English
# Title: The NBS tables of chemical thermodynamic properties: Selected values for inorganic and C1 and C2 organic substances in SI units
# Author: Bailey, S. M., Churney, K. L., Evans, W. H., Halow, I., Nuttall, R. L., Parker, V. B., Schumm, R. H., Wagman, D. D.
# Year: 1982
# Volume: 11. Suppl. 2
# Page: 1-392
# Publisher: American Chemical Society
# ISBN_ISSN: ISBN-10: 0883184176 / ISBN-13: 9780883184172
# KON/FAN1997
# Type: Journal
# Language: English
# Title: Thermodynamics of Trivalent Actinides in Concentrated Electrolyte Solutions: Modelling of the Chloride Complexation of Cm(III)
# Author: Fanghaenel, T., Kim, J. I., Koennecke, T.
# Pubname: Radiochimica Acta
# Year: 1997
# Volume: 76
# Page: 131-135
# NEC1997
# Type: Report
# Language: German
# Title: Kenntnisstand zur aquatischen Chemie und Thermodynamik von pentavalenten Actiniden
# Author: Neck, V.
# Year: 1997
# PAU/KHR1968
# Type: Journal
# Language: English
# Title: Thermodynamic functions of caesium sulphate at low temperatures
# Author: Khriplovich, L. M., Korotkikh, A. M., Paukov, I. E.
# Pubname: Russian Journal of Physical Chemistry
# Year: 1968
# Volume: 42(5)
# Page: 661-662
# OLI/NOL2005
# Type: Book
# Language: English
# Title: Chemical Thermodynamics of Selenium, Volume 7
# Author: Nolaeng, B., Oehman, L.-O., Olin, A., Osadchii, E. G., Rosen, E.
# Editors: Mompean, F. J.; Perrone, J.; Illemassene, M.
# Year: 2005
# Volume: 7
# Page: 894
# Publisher: Elsevier Science
# ISBN_ISSN: ISBN-13: 978-0-444-51403-5, ISBN-10: 0-444-51403-1
# FUG/SPI1972
# Type: Journal
# Language: English
# Title: A New Determination of the Heat of Solution of Americium Metal and the Heat of Formation of Various Americium Ions and Compounds
# Author: Fuger, J., Muller, W., Spirlet, J. C.
# Pubname: Inorganic Nuclear Chemistry Letters
# Year: 1972
# Volume: 8
# Page: 709-723
# Publisher: Pergamon Press.
# RAN/FUG2008
# Type: Book
# Language: English
# Title: Chemical Thermodynamics Vol. 11, Chemical Thermodynamics of Thorium
# Author: Fuger, J., Grenthe, I., Neck, V., Rai, D., Rand, M. H.
# Year: 2008
# Volume: 11
# Page: 942
# Publisher: OECD Nuclear Energy Agency
# ISBN_ISSN: ISBN-10: 926405667XISBN-13: 978-9264056671
# Puburl: https://www.oecd-nea.org/science/pubs/2007/6254-DB-chemical-thermodyn-11.pdf
# Location: Paris
# COX/WAG1989
# Type: Book
# Language: English
# Title: CODATA Key Values for Thermodynamics
# Author: Cox, J. D., Medvedev, V. A., Wagman, D. D.
# Year: 1989
# Page: 1 - 271
# Publisher: Hemisphere Publ. Corp.
# ISBN_ISSN: 0891167587 9780891167587
# Location: New York
# MAT/GLA2015
# Type: Journal
# Language: English
# Title: Thermal stability of thaumasite
# Author: Glasser, F. P., Matschei, T.
# Pubname: Materials and Structures
# Year: 2015
# Volume: 48
# Page: 2277–2289
# Doi: 10.1617/s11527-014-0309-4
# Puburl: http://link.springer.com/article/10.1617/s11527-014-0309-4
# RAR/RAN1999
# Type: Book
# Language: English
# Title: Chemical Thermodynamics Vol. 3 Chemical Thermodynamics of Technetium
# Author: Anderegg, G., Rand, M. H., Rard, J. A., Wanner, H.
# Year: 1999
# Volume: 3
# Page: 568
# Publisher: Elsevier Science Publ.
# ISBN_ISSN: ISBN-10: 0444503781ISBN-13: 978-0444503787
# Puburl: http://www.oecd-nea.org/dbtdb/pubs/vol3-technetium.pdf
# Edition: 1
# Location: North-Holland, Amsterdam
# GOR/FEI2008
# Type: Journal
# Language: English
# Title: Solubility measurements of the uranyl oxide hydrate phases metaschoepite, compreignacite, Na-compreignacite, becquerelite, and clarkeite
# Author: Burns, P. C., Converse, J., Fein, J. B., Gorman-Lewis, D., Szymanowski, J. E. S.
# Pubname: Journal of Chemical Thermodynamics
# Year: 2008
# Volume: 40
# Page: 980-990
# Doi: 10.1016/j.jct.2008.02.006
# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
# YOU/BAT1981
# Type: Book
# Language: English
# Title: IUPAC Solubility Data Series: Hydrogen and Deuterium
# Author: Battino, R, Clever, H. L., Wiesenburg, D A, Young, C. L.
# Editors: Young, C. L.
# Year: 1981
# Volume: 5/6
# Page: 646
# Publisher: Pergamon Press
# ISBN_ISSN: 80239277
# Puburl: http://srdata.nist.gov/solubility/IUPAC/SDS-5-6/SDS-5-6.pdf
# Location: Oxford
# SCH/MUN2013
# Type: Journal
# Language: English
# Title: Addition to "Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl–, and SO42–: Cs+"
# Author: Moog, H. C., Munoz, A. G., Scharge, T.
# Pubname: Journal of Chemical and Engineering Data
# Year: 2013
# Volume: 58
# Page: 187-188
# Doi: 10.1021/je301289a
# PIT/MAY1973
# Type: Journal
# Language: English
# Title: Thermodynamics of electrolytes: II: Activity and osmotic coefficients for strong electrolytes with one or both ions univalent
# Author: Mayorga, G., Pitzer, K. S.
# Pubname: Journal of Physical Chemistry
# Year: 1973
# Volume: 77
# Page: 2300-2308
# Citedinid: PIT1991
# Doi: 10.1021/j100638a009
# Puburl: http://pubs.acs.org/doi/pdf/10.1021/j100638a009
# KUB/HEL2006
# Type: Journal
# Language: English
# Title: Thermodynamics of uranyl minerals: Enthalpy of formation of uranyl oxide hydrates
# Author: Burns, P. C., Helean, K., Kubatko, K. A., Navrotsky, A.
# Pubname: American Mineralogist
# Year: 2006
# Volume: 91
# Page: 658-666
# Doi: 10.2138/am.2006.1856
# Puburl: http://ammin.geoscienceworld.org/cgi/content/abstract/91/4/658
# PAS/CZE1997
# Type: Journal
# Language: English
# Title: Solid-liquid phase equilibria of Pu(VI) and U(VI) in aqueous carbonate systems. Determination of stability constants
# Author: Czerwinski, K. R., Fanghaenel, T., Kim, J. I., Pashalidis, I.
# Pubname: Radiochimica Acta
# Year: 1997
# Volume: 76
# Page: 55-62
# Publisher: Oldenbourg Wissenschaftsverlag
# Location: Munich
# LEM/FUG2001
# Type: Book
# Language: English
# Title: Chemical Thermodynamics Vol. 4. Chemical Thermodynamics of Neptunium and Plutonium
# Author: Fuger, J., Lemire, R. J., Nitsche, H., Potter, P., Rand, M. H., Rydberg, J., Spahiu, K., Sullivan, J. C., Ullman, W. J., Vitorge, P., Wanner, H.
# Year: 2001
# Volume: 4
# Page: 872
# Publisher: Elsevier Science Publ.
# ISBN_ISSN: 978-0444503794
# Location: North-Holland, Amsterdam
# MUT1965
# Type: Journal
# Language: English
# Title: Thermochemical stability of ningyoite
# Author: Muto, T.
# Pubname: Mineralogical Magazine
# Year: 1965
# Volume: 4
# Page: 245-274
# MUT/HIR1968
# Type: Report
# Language: English
# Title: Some aspects of fixation of uranium from natural waters
# Author: Hirono, S., Kurata, H., Muto, T.
# Year: 1968
# Page: 30p.
# Publisher: Japan Atomic Energy Research Institute
# NEC/ALT2003a
# Type: Contribution to Proceeding
# Language: English
# Title: Solubility of U(VI) in NaCl and MgCl2 solution
# Author: Altmaier, M., Fanghaenel, T., Metz, V., Mueller, R., Neck, V., Schlieker, M.
# Year: 2003
# Page: 47
# Location: Gyeongju, Korea
# SHV/MAZ2011
# Type: Journal
# Language: English
# Title: Thermodynamic characterization of boltwoodite and uranophane: Enthalpy of formation and aqueous solubility
# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Mazeina, L., Navrotsky, A., Shvareva, T. Y., Szymanowski, J. E. S.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 2011
# Volume: 18
# Page: 5269-5282
# Doi: 10.1016/j.gca.2011.06.041
# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703711003796
# GUI/FAN2003
# Type: Book
# Language: English
# Title: UPDATE ON THE CHEMICAL THERMODYNAMICS OF URANIUM. NEPTUNIUM. PLUTONIUM. AMERICIUM AND TECHNETIUM
# Author: Ben-Said, K., Domenech-Orti, C., Fanghaenel, T., Fuger, J., Grenthe, I., Guillaumont, R., Illemassene, M., Mompean, F. J., Neck, V., Palmer, D. A., Rand, M. H.
# Year: 2003
# Publisher: NUCLEAR ENERGY AGENCY ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT
# ISBN_ISSN: 978-0444514011
# Puburl: http://www.oecd-nea.org/dbtdb/pubs/vol5-update-combo.pdf
# Location: Issy-les-Moulineaux (France)
# SIL/BID1995
# Type: Book
# Language: English
# Title: Chemical Thermodynamics Vol. 2. Chemical Thermodynamics of Americium
# Author: Bidoglio, G., Puigdomenech, I., Rand, M. H., Robouch, P. B., Silva, R. J., Wanner, H.
# Year: 1995
# Page: 374
# Publisher: Elsevier Science Publ.
# ISBN_ISSN: ISBN-10: 044482281XISBN-13: 978-0444822819
# Location: North-Holland. Amsterdam
# NOV/MAH1997
# Type: Journal
# Language: English
# Title: Measurement and Thermodynamic Modeling of Np(V) Solubility in Aqueous K2CO3 Solutions to High Concentrations
# Author: AlMahamid, I., Becraft, K. A., Carpenter, S. A., Hakem, N., Novak, C. F., Prussin, T.
# Pubname: Journal of Solution Chemistry
# Year: 1997
# Volume: 26(7)
# Page: 681-697
# Publisher: Springer
# Doi: 10.1007/BF02767621
# Puburl: http://www.springerlink.com/content/t272827484215j11/
# VOI/SUK2011
# Type: Report
# Language: English
# Title: Thermodynamic standard functions for pure water
# Author: Sukhanov, D., Voigt, W.
# Year: 2011
# SCH2017
# Type: THEREDA-Report
# Language: English
# Title: Thermodynamic database for phosphate, THEREDA Technical Paper Edition: 1.0
# Author: Scharge, T.
# Year: 2017
# SCH/MUN2015
# Type: Journal
# Language: English
# Title: Thermodynamic modeling of high salinary phosphate solutions. II. Ternary and higher systems
# Author: Moog, H. C., Munoz, A. G., Scharge, T.
# Pubname: Journal of Chemical Thermodynamics
# Year: 2015
# Volume: 80
# Page: 172-183
# Doi: 10.1016/j.jct.2013.12.017
# WIE2006
# Type: Journal
# Language: English
# Title: Atomic weights of the elements 2005 (IUPAC Technical Report)
# Author: Wieser, M. E.
# Pubname: Pure and Applied Chemistry
# Year: 2006
# Volume: 78(11)
# Page: 2051-2066
# Publisher: IUPAC
# Doi: 10.1351/pac200678112051
# Puburl: http://iupac.org/publications/pac/78/11/2051/
# ALT/BRE2004
# Type: Report
# Language: German
# Title: Sichtung. Zusammenstellung und Bewertung von Daten zur geochemischen Modellierung
# Author: Altmaier, M., Bosbach, D., Brendler, V., Kienzler, B., Marquardt, C., Neck, V., Richter, A.
# Year: 2004
# Publisher: Institut für Nukleare Entsorgung
# RAI/HES1999
# Type: Journal
# Language: English
# Title: A Thermodynamic Model for the Solubility of NpO2(am) in the Aqueous K+-HCO3--CO32--OH--H2O System;
# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Yui, M.
# Pubname: Radiochimica Acta
# Year: 1999
# Volume: 84
# Page: 159-169
# Publisher: Oldenbourg Wissenschaftsverlag
# Doi: 10.1524/ract.1999.84.3.159
# Puburl: https://doi.org/10.1524/ract.1999.84.3.159
# Location: Munich
# WAL/WAL2006
# Type: Contribution to Proceeding
# Language: English
# Title: Speciation and solubility modeling of actinides in the waste isolation pilot plant
# Author: Brush, L.H., Wall, D.E., Wall, N.A.
# Year: 2006
# Volume: 933
# Page: 313
# Publisher: American Chemical Society
# ISBN_ISSN: 0097-6156
# Chapter: 20
# ROY/VOG1992
# Type: Journal
# Language: English
# Title: Activity coefficients in electrolyte mixtures: HCl + ThCl4 + H2O for 5-55°C
# Author: Davis, W. B., Felmy, A. R., Good, C. E., Johnson, D. A., Pitzer, K. S., Roy, L. N., Roy, R. N., Vogel, K. M.
# Pubname: Journal of Physical Chemistry
# Year: 1992
# Volume: 96
# Page: 11065
# Doi: 10.1021/j100205a081
# Puburl: http://pubs.acs.org/doi/abs/10.1021/j100205a081
# NEC/FAN1998
# Type: Report
# Language: German
# Title: Aquatische Chemie und thermodynamische Modellierung von trivalenten Actiniden
# Author: Fanghaenel, T., Kim, J. I., Neck, V.
# Year: 1998
# Publisher: Forschungszentrum Karlsruhe
# Location: Karlsruhe
# HUM/BER2002
# Type: Book
# Language: English
# Title: Nagra/PSI Chemical Thermodynamic Data Base 01/01
# Author: Berner, U., Curti, E., Hummel, W., Pearson, F. J., Thoenen, T.
# Year: 2002
# Publisher: Universal Publishers
# Location: Florida, USA
# NEC/KOE1998
# Type: Journal
# Language: English
# Title: Pitzer Parameters for the Pertechnetate Ion in the System Na+/K+/Mg2+/Ca2+/Cl-/SO2-/TcO-4/H2O at 25°C
# Author: Fanghaenel, T., Kim, J. I., Koennecke, T., Neck, V.
# Pubname: Journal of Solution Chemistry
# Year: 1998
# Volume: 27
# Page: 107-120
# SCH2016
# Type: THEREDA-Report
# Language: English
# Title: Thermodynamic model for the systems Sr – Na, K, Mg, Ca – Cl, SO4 –H2O at 298.15 K
# Author: Scharge, T.
# Year: 2016
# WAT/STA1967
# Type: Journal
# Language: English
# Title: Thermodynamic investigation of diorder in the hydrates of disodium hydrogen phosphate
# Author: Staveley, L. A. K., Waterfield, C. G.
# Pubname: Transactions of the Faraday Society
# Year: 1967
# Volume: 63
# Page: 2349-2356
# Doi: 10.1039/TF9676302349
# SCH/MUN2012
# Type: Journal
# Language: English
# Title: Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl–, and SO42–: Cs+
# Author: Moog, H. C., Munoz, A. G., Scharge, T.
# Pubname: Journal of Chemical and Engineering Data
# Year: 2012
# Volume: 57
# Page: 1637-1647
# Doi: 10.1021/je200970v
# STE/HOO1944
# Type: Journal
# Language: English
# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature
# Author: Hooley, J. G., Stephenson, C. C.
# Pubname: Journal of the American Chemical Society
# Year: 1944
# Volume: 66
# Page: 1397-1401
# Doi: 10.1021/ja01236a054
# Puburl: https://pubs.acs.org/doi/abs/10.1021/ja01236a054
# DEV/VAN2012a
# Type: Report
# Language: English
# Title: IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 2. Ca
# Author: DeVisscher, A., Vanderdeelen, J.
# Pubname: Journal of Physical and Chemical Reference Data
# Year: 2012
# Volume: 41(2)
# Page: 1-137
# Publisher: IUPAC
# Doi: 10.1063/1.4704138
# HAG/MOO2012
# Type: Report
# Language: German
# Title: Rückhaltung und thermodynamische Modellierung von Iod und Selen in hochsalinaren Lösungen
# Author: Erich, A., Hagemann, S., Herbert, H.-J., Moog, H. C.
# Year: 2012
# Page: 176
# Publisher: Gesellschaft für Anlagen- und Reaktorsicherheit (GRS) mbH
# ISBN_ISSN: 978-3-939355-20-5
# BOK2020
# Type: THEREDA-Report
# Language: English
# Title: Thermodynamic model for the systems Se(+VI,+IV) – Na, K, Mg, Ca – Cl, SO4, CO3 – H2O at T = 0–100 °C
# Author: Bok, F.
# Year: 2020
# Page: 50
# FAN/KOE1999
# Type: Journal
# Language: English
# Title: Thermodynamics of Cm(III) in concentrated salt solutions: Carbonate complexation in NaCl solution at 25 degrees C
# Author: Fanghaenel, T., Kim, J. I., Koennecke, T., Neck, V., Paviet-Hartmann, P., Weger, H.
# Pubname: Journal of Solution Chemistry
# Year: 1999
# Volume: 28(4)
# Page: 447-462
# Publisher: Springer
# Doi: 10.1023/A:1022664013648
# Puburl: http://www.springerlink.com/content/l53x021103777494/
# JAC2009
# Type: Report
# Language: English
# Title: Benchmarking of the cement model and detrimental chemical reactions including temperature dependent parameters
# Author: Jacques, D.
# Year: 2009
# Page: 121
# Publisher: ONDRAF/NIRAS
# Puburl: NIROND-TR 2008-30E
# Location: Brussels (B)
# RAB/ALT2008
# Type: Journal
# Language: English
# Title: A TRLFS study of Cm(III) hydroxide complexes in alkaline CaCl2 solutions
# Author: Altmaier, M., Fanghaenel, T., Neck, V., Rabung, T.
# Pubname: Radiochimica Acta
# Year: 2008
# Volume: 96
# Page: 551-559
# Publisher: Oldenbourg Wissenschaftsverlag
# Doi: 10.1524/ract.2008.1536
# Puburl: http://www.degruyter.com/view/j/ract.2008.96.issue-9-11/ract.2008.1536/ract.2008.1536.xml
# Location: Munich
# TAY/GAR1963
# Type: Report
# Language: English
# Title: Thermodynamic properties of cesium chloride and cesium iodide from 0 to 300 K
# Author: Gardner, T. E., Smith, D. F., Taylor Jr., A. R.
# Year: 1963
# Doi: 10.2172/4719514
# Puburl: https://www.osti.gov/biblio/4719514
# Location: Washington, DC
# BEN/PAL2001
# Type: Journal
# Language: English
# Title: Aqueous high-temperature solubility studies. II. The solubility of boehmite at 0.03 m ionic strength as a function of temperature and pH as determined by in situ measurements
# Author: Benezeth, P., Palmer, D. A., Wesolowski, D. J.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 2001
# Volume: 65
# Page: 2097-2111
# Doi: 10.1016/S0016-7037(01)00585-3
# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703701005853
# GLU/MED1981a
# Type: Book
# Language: Russian
# Title: Termičeskie konstanty veščestv. Bypusk X. Čast vtoraja. Tablicy prinjatych značenij K, Rb, Cs, Fr
# Author: Glusko, V. N., Medvedev, V. A.
# Year: 1981
# Publisher: Moskva: Akademija Nauk SSSR
# GLU/MED1981
# Type: Book
# Language: Russian
# Title: Termičeskie konstanty veščestv. Bypusk X. Čast pervaja. Tablicy prinjatych značenij Li, Na
# Author: Glusko, V. N., Medvedev, V. A.
# Year: 1981
# Publisher: Moskva: Akademija Nauk SSSR
# GUO/SZE2015
# Type: Journal
# Language: English
# Title: Thermodynamics of formation of coffinite, USiO4
# Author: Bosbach, D., Burns, P. C., Clavier, N., Curtius, H., Dacheux, N., Ewing, R. C., Guo, X., Labs, S., Mesbah, A., Poinssot, C., Szenknect, S., Ushakov, S. V.
# Pubname: Proceedings of the National Academy of Sciences of the United States
# Year: 2015
# Volume: 112
# Page: 6551-6555
# Doi: 10.1073/pnas.1507441112
# Puburl: www.pnas.org/cgi/doi/10.1073/pnas.1507441112
# FEL/NEC2010
# Type: Journal
# Language: English
# Title: Solubility of tetravalent actinides in alkaline CaCl2 solutions and formation of Ca4[An(OH)8]4+ complexes: A study of Np(IV) and Pu(IV) under reducing conditions and the systematic trend in the An(IV) series
# Author: Altmaier, M., Fanghaenel, T., Fellhauer, D., Luetzenkirchen, J., Neck, V.
# Pubname: Radiochimica Acta
# Year: 2010
# Volume: 98
# Page: 541
# Doi: 10.1524/ract.2010.1751
# Puburl: http://www.degruyter.com/view/j/ract.2010.98.issue-9-11/ract.2010.1751/ract.2010.1751.xml
# MAR/GAO2014
# Type: Report
# Language: English
# Title: THEREDA - Final Report Part KIT-INE - Database for Radionuclides
# Author: Altmaier, M., Bube, C., Gaona, X., Marquardt, C.
# Year: 2014
# Page: 111
# RAR1996
# Type: Journal
# Language: English
# Title: Isopiestic determination of the osmotic coefficients of Lu2(SO4)3 (aq) and H2SO4(aq) at the temperature T=298.15 K, and review and revision of the thermodynamic properties of Lu2(SO4)3 (aq) and Lu2(SO4)3 * 8H2O (cr)
# Author: Rard, J. A.
# Pubname: Journal of Chemical Thermodynamics
# Year: 1996
# Volume: 28
# Page: 83-110
# Doi: 10.1006/jcht.1996.0008
# BUS/PLU1984
# Type: Journal
# Language: English
# Title: The solubility of strontianite (SrCO3) in CO2-H2O solutions between 2 and 91°C
# Author: Busenberg, E., Parker, V. B., Plummer, L. N.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 1984
# Volume: 48
# Page: 2021-2035
# Doi: 10.1016/0016-7037(84)90383-1
# SCH/MUN2013a
# Type: Journal
# Language: English
# Title: Thermodynamic modelling of high salinary phosphate solutions. I. Binary systems
# Author: Moog, H. C., Munoz, A. G., Scharge, T.
# Pubname: Journal of Chemical Thermodynamics
# Year: 2013
# Volume: 64
# Page: 249-256
# Doi: 10.1016/j.jct.2013.05.013
# WIL2013
# Type: Report
# Language: English
# Title: Polythermal thermodynamic data set for cement minerals and their reaction products THEREDA II - Final Report
# Author: Wilhelm, S.
# Year: 2013
# Page: 117
# Publisher: THEREDA
# LOT/PEL2012
# Type: Journal
# Language: English
# Title: Stability in the system CaO-Al2O3-H2O
# Author: Lothenbach, B., Pelletier-Chaignat, L., Winnefeld, F.
# Pubname: Cement and Concrete Research
# Year: 2012
# Volume: 42
# Page: 1621-1634
# Doi: 10.1016/j.cemconres.2012.09.002
# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884612001949
# KOE/FAN1997
# Type: Journal
# Language: English
# Title: Thermodynarnics of Trivalent Actinides in Concentrated Electrolyte Solutions: Modelling the Chloride Complexation of Cm(III)
# Author: Fanghaenel, T., Kim, J. I., Koenecke, Th.
# Pubname: Radiochimica Acta
# Year: 1997
# Volume: 76
# Page: 131 - 135
# Doi: 10.1524/ract.1997.76.3.131
# LOT/MAT2008
# Type: Journal
# Language: English
# Title: Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement
# Author: Glasser, F. P., Lothenbach, B., Matschei, T., Moschner, G.
# Pubname: Cement and Concrete Research
# Year: 2008
# Volume: 38
# Page: 1-18
# Doi: 10.1016/j.cemconres.2007.08.017
# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884607001998
# MAT/LOT2007
# Type: Journal
# Language: English
# Title: Thermodynamic properties of Portland cement hydrates in the system CaO-Al2O3-SiO2-CaSO4-CaCO3-H2O
# Author: Glasser, F. P., Lothenbach, B., Matschei, T.
# Pubname: Cement and Concrete Research
# Year: 2007
# Volume: 37(10)
# Page: 1379-1410
# Doi: 10.1016/j.cemconres.2007.06.002
# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884607001299#
# ALT/NEC2006
# Type: Personal communication
# Language: English
# Title: Solubility of uranium(VI) in dilute to concentrated NaCl, MgCl2 and CaCl2 solutions
# Author: Altmaier, M., Fanghaenel, T., Neck, V.
# Year: 2006
# GOR/SHV2009
# Type: Journal
# Language: English
# Title: Thermodynamic Properties of Autunite, Uranyl Hydrogen Phosphate, and Uranyl Orthophosphate from Solubility and Calorimetric Measurements
# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Kubatko, K. A., McNamara, B., Navrotsky, A., Shvareva, T. Y., Szymanowski, J. E. S., Wellman, D. M.
# Year: 2009
# Volume: 43
# Page: 7416-7422
# ISBN_ISSN: 0013-936X
# Doi: 10.1021/es9012933
# Puburl: <Go to ISI>://WOS:000270136500043
# MYE/LOT2015
# Type: Journal
# Language: English
# Title: Thermodynamic modelling of alkali-activated slag cements
# Author: Bernal, S. A., Lothenbach, B., Myers, R. J., Provis, J. L.
# Pubname: Applied Geochemistry
# Year: 2015
# Volume: 61
# Page: 233-247
# Doi: 10.1016/j.apgeochem.2015.06.006
# KUL/TIT2007
# Type: Journal
# Language: English
# Title: Aqueous-solid solution model of strontium uptake in C-S-H phases
# Author: Kulik, D. A., Tits, J., Wieland, E.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 2007
# Volume: 71(15) Supplement
# Page: A530
# Doi: 10.1016/j.gca.2007.06.019
# GOR/MAZ2007
# Type: Journal
# Language: English
# Title: Thermodynamic properties of soddyite from solubility and calorimetry measurements
# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Mazeina, L., Navrotsky, A., Szymanowski, J. E. S.
# Pubname: Journal of Chemical Thermodynamics
# Year: 2007
# Volume: 39
# Page: 568-575
# Doi: 10.1016/j.jct.2006.09.005
# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961406001996
# HEM1982
# Type: Report
# Language: English
# Title: Thermodynamic properties of selected uranium compounds and aqueous species at 298.15 K and 1 bar and at higher temperatures - Preliminary models for the origin of coffinite deposits
# Author: Hemingway, B. S.
# Year: 1982
# Publisher: U.S. Geological Survey
# Puburl: http://pubs.usgs.gov/of/1982/0619/report.pdf
# PLY/FAN1998
# Type: Journal
# Language: English
# Title: Estimation of the Pitzer equation parameters for aqueous complexes. A case study for uranium at 298.15 K and 1 atm
# Author: Fanghaenel, T., Grenthe, I., Plyasunov, A. V.
# Pubname: Acta Chemica Scandinavica
# Year: 1998
# Volume: 52
# Page: 250-260
# Doi: 10.3891/acta.chem.scand.52-0250
# Puburl: http://actachemscand.dk/pdf/acta_vol_52_p0250-0260.pdf
# SZE/MES2016
# Type: Journal
# Language: English
# Title: First experimental determination of the solubility constant of coffinite
# Author: Brau, H.-P., Clavier, N., Cordara, T., Dacheux, N., Ewing, R. C., LeGoff, X., Mesbah, A., Poinssot, C., Szenknect, S.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 2016
# Volume: 181
# Page: 36-53
# Publisher: Elsevier
# Doi: 10.1016/j.gca.2016.02.010
# RAI/MOO2000
# Type: Journal
# Language: English
# Title: Thermodynamic model for the solubility of thorium dioxide in the Na+-Cl--OH--H2O system at 23°C and 90°C
# Author: Moore, D. A., Oakes, C. S., Rai, D., Yui, M.
# Pubname: Radiochimica Acta
# Year: 2000
# Volume: 88
# Page: 297-306
# Publisher: Olndebourg Wissenschaftsverlag
# Doi: 10.1524/ract.2000.88.5.297
# Puburl: http://www.degruyter.com/view/j/ract.2000.88.issue-5_2000/ract.2000.88.5.297/ract.2000.88.5.297.xml
# Location: Munich
# BAL/GLA2009
# Type: Journal
# Language: English
# Title: The density of cement phases
# Author: Balonis, M., Glasser, F. P.
# Pubname: Cement and Concrete Research
# Year: 2009
# Volume: 39
# Page: 733-739
# Doi: 10.1016/j.cemconres.2009.06.005
# PAN/BET2017
# Type: Journal
# Language: English
# Title: Solubility Equilibria in the System Mg(OH)2-MgCl2-H2O from 298 to 393 K
# Author: Bette, S., Freyer, D., Pannach, M.
# Pubname: Journal of Chemical and Engineering Data
# Year: 2017
# Volume: 62
# Page: 1384-1396
# Doi: 10.1021/acs.jced.6b00928
# BAL/LOT2010
# Type: Journal
# Language: English
# Title: Impact of chloride on the mineralogy of hydrated Portland cement systems
# Author: Balonis, M., Glasser, F. P., LeSaout, G., Lothenbach, B.
# Pubname: Cement and Concrete Research
# Year: 2010
# Volume: 40
# Page: 1009-1022
# Doi: 10.1016/j.cemconres.2010.03.002
# BAQ/MAT2014
# Type: Journal
# Language: English
# Title: Methods to determine hydration states of minerals and cement hydrates
# Author: Baquerizo, L. G., Matschei, T., Saeidpour, M., Scrivener, K. L., Thorell, A., Wadsoe, L.
# Pubname: Cement and Concrete Research
# Year: 2014
# Volume: 65
# Page: 85-95
# Doi: 10.1016/j.cemconres.2014.07.009
# BAQ/MAT2015
# Type: Journal
# Language: English
# Title: Hydration states of AFm cement phases
# Author: Baquerizo, L. G., Matschei, T., Saeidpour, M., Scrivener, K. L., Wadsoe, L.
# Pubname: Cement and Concrete Research
# Year: 2015
# Volume: 73
# Page: 143-157
# Doi: 10.1016/j.cemconres.2015.02.011
# KUL2011
# Type: Journal
# Language: English
# Title: Improving the structural consistency of C-S-H solid solution thermodynamic models
# Author: Kulik, D. A.
# Pubname: Cement and Concrete Research
# Year: 2011
# Volume: 41
# Page: 477-495
# Doi: 10.1016/j.cemconres.2011.01.012
# BAQ/MAT2016
# Type: Journal
# Language: English
# Title: Impact of water activity on the stability of ettringite
# Author: Baquerizo, L. G., Matschei, T., Scrivener, K. L.
# Pubname: Cement and Concrete Research
# Year: 2016
# Volume: 79
# Page: 31-44
# Doi: 10.1016/j.cemconres.2015.07.008
# PIT/MAY1974
# Type: Journal
# Language: English
# Title: Thermodynamics of electrolytes. III. Activity and osmotic coefficients for 2-2 electrolytes
# Author: Mayorga, G., Pitzer, K. S.
# Pubname: Journal of Solution Chemistry
# Year: 1974
# Volume: 3
# Page: 539-546
# Citedinid: PIT1991
# Doi: 10.1007/bf00648138
# Puburl: http://www.springerlink.com/content/q7525v726824v381/fulltext.pdf
# RAI/RAO1999
# Type: Report
# Language: English
# Title: Thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments
# Author: Choppin, G. R., Felmy, A. R., Rai, D., Rao, L., Weger, H., Yui, M.
# Editors: Pacific Northwest National Laboratory
# Year: 1999
# Page: 112
# DEV/VAN2012
# Type: Report
# Language: English
# Title: IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 1. Introduction, Be and Mg
# Author: Churagulov, B. R., DeVisscher, A., Ichikuni, M., Koenigsberger, E., Tsurumi, M., Vanderdeelen, J.
# Pubname: Journal of Physical and Chemical Reference Data
# Year: 2012
# Volume: 41(1)
# Page: 1-67
# Publisher: IUPAC
# Doi: 10.1063/1.3675992
# KOE/NEC1997
# Type: Journal
# Language: English
# Title: Activity coefficients and Pitzer parameters in the systems Na+/Cs+/Cl-/TcO4- or ClO4-/H2O at 25 degrees C
# Author: Fanghaenel, T., Kim, J. I., Koenecke, Th., Neck, V.
# Pubname: Journal of Solution Chemistry
# Year: 1997
# Volume: 26
# Page: 561 - 577
# ISBN_ISSN: 0095-9782
# Doi: 10.1007/BF02767628
# NEC/KIM2001
# Type: Journal
# Language: English
# Title: Solubility and Hydrolysis of Tetravalent Actinides
# Author: Kim, J. I., Neck, V.
# Pubname: Radiochimica Acta
# Year: 2001
# Volume: 89
# Page: 1-16
# Publisher: Oldenbourg Wissenschaftsverlag
# Doi: 10.1524/ract.2001.89.1.001
# Puburl: http://www.degruyter.com/view/j/ract.2001.89.issue-1_2001/ract.2001.89.1.001/ract.2001.89.1.001.xml
# Location: München
# HAR/MOL1984
# Type: Journal
# Language: English
# Title: The prediction of mineral solubilities in natural waters: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C
# Author: Harvie, C. E., Moeller, N., Weare, J. H.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 1984
# Volume: 48(4)
# Page: 723-751
# Publisher: Elsevier Ltd.
# Doi: 10.1016/0016-7037(84)90098-X
# Puburl: http://www.sciencedirect.com/science/article/pii/001670378490098X
# ROZ/BER2011
# Type: Journal
# Language: English
# Title: Solubility and thermodynamic properties of carbonate-bearing hydrotalcite–pyroaurite solid solutions with a 3:1 Mg/(Al+Fe) mole ratio
# Author: Berner, U., Diamond, L. W., Kulik, D. A., Rozov, K.
# Pubname: Clays and Clay Minerals
# Year: 2011
# Volume: 59
# Page: 215-232
# Doi: 10.1346/CCMN.2011.0590301
# SOH2020
# Type: THEREDA-Report
# Language: English
# Author: Sohr, J
# Year: 2020
# NEC2000
# Type: Report
# Language: German
# Title: Kenntnisstand zur aquatischen Chemie und Thermodynamik von tetravalenten Actiniden
# Author: Neck, V.
# Year: 2000
# Page: 87
# Publisher: Institut für Nukleare Entsorgung
# LOT/KUL2019
# Type: Journal
# Language: English
# Title: Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials
# Author: Balonis, M., Baquerizo, L., Dilnesa, B., Kulik, D. A., Lothenbach, B., Matschei, T., Miron, G. D., Myers, R. J.
# Pubname: Cement and Concrete Research
# Year: 2019
# Volume: 115
# Page: 472-506
# Doi: 10.1016/j.cemconres.2018.04.018
# MYE/BER2014
# Type: Journal
# Language: English
# Title: A thermodynamic model for C-(N-)A-S-H gel: CNASH_ss. Derivation and validation
# Author: Bernal, S. A., Myers, R. J., Provis, J. L.
# Pubname: Cement and Concrete Research
# Year: 2014
# Volume: 66
# Page: 27-47
# Doi: 10.1016/j.cemconres.2014.07.005
# FEL/RAI1999
# Type: Journal
# Language: English
# Title: Application of Pitzers Equations for Modeling the Aqueous Thermodynamics of Actinide Species in Natural Waters: A Review
# Author: Felmy, A. R., Rai, D.
# Pubname: Journal of Solution Chemistry
# Year: 1999
# Volume: 28
# Page: 533
# Doi: 10.1023/A:1022630931742
# Puburl: https://link.springer.com/article/10.1023%2FA%3A1022630931742
# RAI/FEL1998
# Type: Journal
# Language: English
# Title: A Thermodynamic Model for the Solubility of UO2(am) in the Aqueous K+ / Na+ / HCO3- / CO32- / OH- / H2O System
# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Yui, M.
# Pubname: Radiochimica Acta
# Year: 1998
# Volume: 82
# Page: 17-25
# Publisher: Oldenbourg Wissenschaftsverlag
# Location: Munich
# YAL/CEV2019
# Type: Journal
# Language: English
# Title: Solubility of U(VI) in chloride solutions. III. The stable oxides/hydroxides in MgCl2 systems: Pitzer activity model for the system UO22+-Na+-K+- Mg2+-H+-OH--Cl--H2O(l)
# Author: Altmaier, M., Cevirim-Papaioannou, N., Fellhauer, D., Gaona, X., Neck, V., Yalcintas, E.
# Pubname: Journal of Chemical Thermodynamics
# Year: 2019
# Volume: 131
# Page: 375-386
# ISBN_ISSN: 0021-9614
# Doi: 10.1016/j.jct.2018.10.019
# ALT/YAL2017
# Type: Journal
# Language: English
# Title: Solubility of U(VI) in chloride solutions. I. The stable oxides/hydroxides in NaCl systems, solubility products, hydrolysis constants and SIT coefficients
# Author: Altmaier, M., Fanghaenel, T., Gaona, X., Mueller, R., Neck, V., Schlieker, M., Yalcintas, E.
# Pubname: Journal of Chemical Thermodynamics
# Year: 2017
# Volume: 114
# Page: 2-13
# ISBN_ISSN: 0021-9614
# Doi: 10.1016/j.jct.2017.05.039
# BIS/HAG2016
# Type: Report
# Language: English
# Title: VESPA - Behaviour of Long-Lived Fission and Activation Products in the Nearfield of a Nuclear Waste Repository and the Possibilities of their Retention
# Author: Altmaier, M., Banik, N., Bischofer, B., Bosbach, D., Bracke, G., Brendler, V., Curtius, H., Finck, N., Franzen, C., Gaona, X., Geckeis, H., Hagemann, S., Heberling, F., Herm, M., Kindlein, J., Marsac, R., Metz, V., Munoz, A. G., Rozov, K., Schaefer, T., Scharge, T., Totskiy, Y., Wiedemann, M., Yalcintas, E.
# Year: 2016
# Page: 757
# Publisher: GRS
# ISBN_ISSN: 978-3-944161-55-6
# GRE/FUG1992
# Type: Book
# Language: English
# Title: Chemical Thermodynamics of Uranium
# Author: Fuger, J., Grenthe, I., Konings, R. J. M., Lemire, R. J., Muller, A. B., Nguyen-Trung, C., Wanner, H.
# Editors: H. Wanner and I. Forest
# Year: 1992
# Publisher: Elsevier Science Publ.
# ISBN_ISSN: 978-0444893819
# Location: North-Holland, Amsterdam
# ALT/BRE2011
# Type: Report
# Language: German
# Title: THEREDA - Thermodynamische Referenzdatenbasis
# Author: Altmaier, M., Brendler, V., Bube, C., Marquardt, C., Moog, H. C., Richter, A., Scharge, T., Voigt, W., Wilhelm, S., Wilms, T., Wollmann, G.
# Year: 2011
# Publisher: GRS
# ISBN_ISSN: 978-3-939355-41-0
# Puburl: https://www.grs.de/content/grs-265-thereda-thermodynamische-referenzdatenbasis-abschlussbericht
# Location: Köln
# CEV/YAL2018
# Type: Journal
# Language: English
# Title: Solubility of U(VI) in chloride solutions. II. The stable oxides/hydroxides in alkaline KCl solutions: Thermodynamic description and relevance in cementitious systems
# Author: Altmaier, M., Cevirim-Papaioannou, N., Gaona, X., Geckeis, H., Yalcintas, E.
# Pubname: Applied Geochemistry
# Year: 2018
# Volume: 98
# Page: 237-246
# ISBN_ISSN: 0883-2927
# Doi: 10.1016/j.apgeochem.2018.09.017
# PIT1991
# Type: Book
# Language: English
# Title: Activity Coefficients in Electrolyte Solutions
# Author: Pitzer, K. S.
# Year: 1991
# Page: 542
# Publisher: CRC Press
# ISBN_ISSN: ISBN-10: 0849354153ISBN-13: 9780849354151
# Edition: 2
# Location: Boca Raton, Florida, USA
# NEC/FAN2001
# Type: Report
# Language: German
# Title: Kenntnisstand zur aquatischen Chemie und der thermodynamischen Datenbasis von Actiniden und Technetium
# Author: Fanghaenel, T., Kienzler, B., Metz, V., Neck, V.
# Year: 2001
# Publisher: Institut für Nukleare Entsorgung. Forschungszentrum Karlsruhe GmbH
# Location: Karlsruhe
# VOI2020
# Type: THEREDA-Report
# Language: English
# Title: Temperature extension of NaCl Pitzer coefficients and ∆RG°(NaCl) as well as an improved ∆RG°(D’Ansite)
# Author: Voigt, W.
# Year: 2020
# BOK2020a
# Type: THEREDA-Report
# Language: English
# Title: THEREDA Technical Paper "Surface Complexation"
# Author: Bok, F.
# Year: 2020
# Publisher: THEREDA
# Edition: 2
# KUL/KER2001
# Type: Journal
# Language: English
# Title: Aqueous Solubility Diagrams for Cementitious Waste Stabilization Systems: II, End-Member Stoichiometries of Ideal Calcium Silicate Hydrate Solid Solutions
# Author: Kersten, M., Kulik, D. A.
# Pubname: Journal of the American Ceramic Society
# Year: 2001
# Volume: 84
# Page: 3017-3026
# Doi: 10.1111/j.1151-2916.2001.tb01130.x
# NIE/ENE2016
# Type: Journal
# Language: English
# Title: Properties of magnesium silicate hydrates (M-S-H)
# Author: Enemark-Rasmussen, K., LHopital, E. L., Lothenbach, B., Nied, D., Skibsted, J.
# Pubname: Cement and Concrete Research
# Year: 2016
# Volume: 79
# Page: 323-332
# Doi: 10.1016/j.cemconres.2015.10.003
# FEL/ALT2016
# Type: Journal
# Language: English
# Title: Np(V) solubility, speciation and solid phase formation in alkaline CaCl2 solutions. Part II: Thermodynamics and implications for source term estimations of nuclear waste disposal
# Author: Altmaier, M., Fanghaenel, T., Fellhauer, D., Gaona, X., Luetzenkirchen, J.
# Pubname: Radiochimica Acta
# Year: 2016
# Volume: 104
# Page: 381-397
# Doi: 10.1515/ract-2015-2490
# YAL/GAO2016
# Type: Journal
# Language: English
# Title: Thermodynamic description of Tc(IV) solubility and hydrolysis in dilute to concentrated NaCl, MgCl2 and CaCl2 solutions
# Author: Altmaier, M., Dardenne, K., Gaona, X., Geckeis, H., Polly, R., Yalcintas, E.
# Pubname: Journal of the Chemical Society, Dalton Transactions
# Year: 2016
# Volume: 45
# Page: 8916-8936
# Doi: 10.1039/c6dt00973e
# DIL/LOT2014
# Type: Journal
# Language: English
# Title: Synthesis and characterization of hydrogarnet Ca3(AlxFe1−x)2(SiO4)y(OH)4(3−y)
# Author: Dilnesa, B. Z., Kulik, D. A., Lothenbach, B., Renaudin, G., Wichser, A.
# Pubname: Cement and Concrete Research
# Year: 2014
# Volume: 59
# Page: 96-111
# Doi: 10.1016/j.cemconres.2014.02.001
# PAN2019
# Type: Ph.D. thesis
# Language: German
# Title: Löslichkeitsgleichgewichte basischer Magnesiumchlorid- und Magnesiumsulfat-Hydrate in wässrigen Lösungen bei 25 °C bis 120 °C
# Author: Pannach, M.
# Year: 2019
# Volume: 1
# Page: 185
# Publisher: TU Bergakademie Freiberg
# Puburl: http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa2-334824
# Location: Freiberg (D)
# SEB/POT2001
# Type: Journal
# Language: English
# Title: A critical review of thermodynamic data for selenium species at 25°C
# Author: Borge, G., Donard, O. F. X., Giffaut, E., Potin-Gautier, M., Seby, F.
# Pubname: Chemical Geology
# Year: 2001
# Volume: 171
# Page: 173-194
# Doi: 10.1016/S0009-2541(00)00246-1
# Puburl: http://www.sciencedirect.com/science/article/pii/S0009254100002461
# YAL2015
# Type: Ph.D. thesis
# Language: English
# Title: Redox, solubility and sorption chemistry of technetium in dilute to concentrated saline systems
# Author: Yalcintas, E.
# Year: 2015
# Page: 143
# Publisher: Karlsruher Institut für Technologie (KIT)
# Location: Karlsruhe (D)
# PAN/CAM1998
# Type: Journal
# Language: English
# Title: The Characterization of Np2O5(c) and its Dissolution in CO2-free Aqueous Solution at pH 6 to 13 at 25°C
# Author: Campbell, A. B., Pan, P.
# Pubname: Radiochimica Acta
# Year: 1998
# Volume: 81
# Page: 73-82
# Publisher: R. Oldenbuurg Verlag
# Doi: 10.1524/ract.1998.81.2.73
# Location: München
# SHA/SZY2016
# Type: Journal
# Language: English
# Title: Thermodynamic studies of zippeite, a uranyl sulfate common in mine wastes
# Author: Burns, P. C., Fein, J. B., Navrotsky, A., Sharifironizi, M., Sigmon, G. E., Szymanowski, J. E. S.
# Pubname: Chemical Geology
# Year: 2016
# Volume: 447
# Page: 54-58
# ISBN_ISSN: 0009-2541
# Doi: 10.1016/j.chemgeo.2016.10.022
# BOK/MOO2016
# Type: Contribution to Proceeding
# Language: English
# Title: Oxygen solubility modelling in water and brines
# Author: Bok, F., Moog, H. C.
# Editors: Montserrat Filella, Wolfgang Hummel
# Year: 2016
# Publisher: IUPAC
# Location: Geneva, Switzerland
# LAN1978
# Type: Journal
# Language: English
# Title: Uranium solution-mineral equilibria at low temperatures with applications to sedimentary ore deposits
# Author: Langmuir, D.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 1978
# Volume: 42(6) Part A
# Page: 547-569
# Publisher: Elsevier Ltd.
# Doi: 10.1016/0016-7037(78)90001-7
# Puburl: http://www.sciencedirect.com/science/article/pii/0016703778900017
# DIA/TAG1998
# Type: Journal
# Language: English
# Title: Standard thermodynamic properties and heat capacity equations for rare earth element hydroxides. I. La(OH)(3)(s) and Nd(OH)(3)(s). Comparison of thermochemical and solubility data
# Author: Diakonov, I. I., Ragnarsdottir, K. V., Tagirov, B. R.
# Pubname: Radiochimica Acta
# Year: 1998
# Volume: 81(2)
# Page: 107-116
# Publisher: Oldenbourg Wissenschaftsverlag
# Location: München
# FAN/NEC1995
# Type: Journal
# Language: English
# Title: Thermodynamics of Neptunium(V) in Concentrated Salt Solutions. II. Ion Interaction (Pitzer) Parameters for Np(V) Hydrolysis Species and Carbonate Complexes
# Author: Fanghaenel, T., Kim, J. I., Neck, V.
# Pubname: Radiochimica Acta
# Year: 1995
# Volume: 69(3)
# Page: 169-176
# Publisher: Oldenbourg Verlag
# Location: München
# FEL/RAI1997
# Type: Journal
# Language: English
# Title: Thermodynamic Models for Highly Charged Aqueous Species: Solubility of Th(IV) Hydrous Oxide in Concentrated NaHCO3 and Na2CO3 Solutions
# Author: Conradson, S. D., Felmy, A. R., Hess, N. J., Mason, M. J., Rai, D., Sterner, S. M.
# Pubname: Journal of Solution Chemistry
# Year: 1997
# Volume: 26(3)
# Page: 233-248
# Publisher: Springer
# Doi: 10.1007/BF02767996
# Puburl: http://www.springerlink.com/content/m1jn30q13t25h878/
# GUN/ARN2000
# Type: Journal
# Language: English
# Title: Amorphous silica solubility and the thermodynamic properties of H4SiO4° in the range of 0° to 350°C at psat
# Author: Arnorsson, S., Gunnarsson, I.
# Pubname: Geochimica et Cosmochimica Acta
# Year: 2000
# Volume: 64(13)
# Page: 2295-2307
# Doi: 10.1016/S0016-7037(99)00426-3
# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703799004263
# NEC/ALT2009
# Type: Journal
# Language: English
# Title: Thermodynamics of trivalent actinides and neodymium in NaCl. MgCl2 and CaCl2 solutions: Solubility. hydrolysis and ternary Ca-M(III)-OH complexes
# Author: Altmaier, M., Fanghaenel, T., Neck, V., Rabung, T.
# Pubname: Pure and Applied Chemistry
# Year: 2009
# Volume: 81(9)
# Page: 1555-1568
# Publisher: IUPAC
# Doi: 10.1351/PAC-CON-08-09-05
# Puburl: http://iupac.org/publications/pac/81/9/1555/
# NGU/SIL1992
# Type: Journal
# Language: English
# Title: Standard Gibbs free energies of formation at the temperature 303.15 K of four uranyl silicates: soddyite, uranophane, sodium boltwoodite, and sodium weeksite
# Author: Andrews Jr., J. E., Nguyen, S. N., Silva, R. J., Weed, H. C.
# Pubname: Journal of Chemical Thermodynamics
# Year: 1992
# Volume: 24(4)
# Page: 359-376
# Publisher: Elsevier Ltd.
# Doi: 10.1016/S0021-9614(05)80155-7
# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961405801557
# RAI/HES1999a
# Type: Journal
# Language: English
# Title: A ThermodynamicModel for the Solubility of PuO2(am) in the Aqueous K<+>-HCO3<2->CO32<2->OH<2->H2O System
# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Vitorge, P., Yui, M.
# Pubname: Radiochimica Acta
# Year: 1999
# Volume: 86(3-4)
# Page: 89-99
# Doi: 10.1524/ract.1999.86.34.89
# Puburl: https://doi.org/10.1524/ract.1999.86.34.89
# REA1990
# Type: Journal
# Language: English
# Title: An ion interaction model for the determination of chemical equilibria in cement/water systems
# Author: Reardon, E. J.
# Pubname: Cement and Concrete Research
# Year: 1990
# Volume: 20(2)
# Page: 157-192
# Publisher: Elsevier Ltd.
# Doi: 10.1016/0008-8846(90)90070-E
# Puburl: http://www.sciencedirect.com/science/article/pii/000888469090070E
############### END - References #######################################
############### Appendix ###############################################
## temperature functions ###############################################
# EQ3/6: f(T)=a+b*(1/T-1/298.15)+c*ln(T/298.15)+d*(T-298.15)
# Maier-Kelley: f(T)=a+b*T+c/(T^2)
# NEA-transformed: f(T)=a+b*T+c*(T^2)+d/T+e/(T^2)+f*ln(T)
# NEA-transformed-2: f(T)=a+b*T+c*(T^2)+d*(T^2)*ln(T)+e*(T^3)+f*(T^4)
# NEA-extended: f(T)=a+b*T+c*T*ln(T)+d*(T^2)+e*(T^3)+f/T
# NEA: f(T)=a+b*T+c*(T^2)+d/T+e/(T^2)
# Pitzer-function: f(T)=a/T+b+c*ln(T)+d*T+e*(T^2)+f/(T^2)
## calculation modes ###################################################
# CGHR: Gibbs-Helmholtz-Relation (reaction): DRG298 = DRH298 - T DRS298
# CTPFUNC: Calculated from temperature-/pressure function
# CRLOGK: Calculated with -RT ln(10) LOGK298
# CGHF: Gibbs-Helmholtz-Relation (formation): DFG298 = DFH298 - T*DFS298. (DFS298 not saved in the databank but calculated internally)
# CR: Calculated from formation and reaction data of all other reactants
# Entered: Value has not been internally calculated but rather directly taken from the literature.
# CF: Calculated from formation data (DFG298, DFH298, or S298) of the reactants
# NotYetDetermined: The calcmode has not been determined yet.
## evaluation data quality #############################################
# -1: Internally calculated
# 0: By definition / convention fixed value
# 1: Reliable datum
# 2: Datum is reliable within the given range of error, but error is relatively high (because of experimental problems, errors in utilized auxiliary data, or uncertainties due to unappropriate analogy-data or methods of estimation)
# 3: Questionable value (uncertain model for speciation, uncertain auxiliary data), but nevertheless suitable and necessary for the description of experimental data in the system of interest
# 4: Suitability for modelling or correctness not yet determined
# 5: Scrutinized and deemed inapplicable for modeling (due to experimental shortcomings or inadequate assumptions in the course of processing experimental data or inadequate estimation procedures)
# 6: Data quality not yet entered (to be done)
## evaluation data class ###############################################
# -1: Internally calculated with CalcMode CR, CGHR or CRLOG
# 0: By definition / convention fixed value
# 1: Value based upon experimental equilibrium data in aqueous solution
# 2: Chemical analogue value, based upon experimental equilibrium data in aqueous solution
# 3: Estimated value, based upon founded correlations and models for reaction data
# 4: Origin of value not reported; data class cannot be determined
# 5: Not consistent with other data in THEREDA
# 6: Data class not yet entered (to be done)
## evaluation data source ##############################################
# -1: Internally calculated
# 0: By definition / convention fixed value
# 1: Value taken from an international review (e. g. CODATA, NEA-TDB) or from an internationally acknowledged review article
# 2: Value taken from an institutional review
# 6: Data source not yet entered (to be done)
# 5: Value is based upon internal sources not available to the public, but available to editors of THEREDA
# 4: Value is based upon a single publicly accessible publication (paper, report)
# 3: Value is based upon a number of publicly accessible publications (paper, report)
## evaluation ip class #################################################
# -1: Internally calculated with CalcMode CTPFUNC
# 0: By definition / convention fixed value
# 1: Value based upon experimental equilibrium data
# 2: Chemical analogue value, based upon experimental equilibrium data
# 3: Estimated value, based upon founded correlations and models
# 4: Tentative value for unknown interaction coefficients which cannot be estimated
# 5: Not consistent with other data in THEREDA
# 6: IPClass not yet entered (to be done)
## list of editors #####################################################
# Bok, Helmholtz-Zentrum Dresden-Rossendorf, Institute for Resource Ecology, Dep. for Surface Processes, P.O.Box 51 01 19, D-01314 Dresden
# Cevirim, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany
# Freyer, TU Bergakademie Freiberg, Institute for Inorganic Chemistry, Arbeitsgruppe Salz-, Mineral- und Baustoffchemie, Akademiestraße 6, 09599 Freiberg
# Gaona, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany
# Marquardt, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany
# Moog, Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Dep. for Process Analyses, Theodor-Heuss-Str. 4, 38122 Braunschweig, Germany
# Richter, Helmholtz-Zentrum Dresden-Rossendorf, Institute for Resource Ecology, Dep. for Surface Processes, P.O.Box 51 01 19, D-01314 Dresden
# Scharge, Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Dep. for Process Analyses, Theodor-Heuss-Str. 4, 38122 Braunschweig, Germany
# Thoenen, Paul Scherrer Institut, Waste Management Laboratory, CH - 5232 Villigen
############### END - Appendix #########################################
END
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