# OBIGT thermodynamic database

This vignette, produced on 2024-02-11, lists the references for thermodynamic data in the OBIGT database in CHNOSZ version 2.1.0. Except for Optional Data, all data are present in the default database, which is loaded when the package is attached, or by running `reset()` or `OBIGT()`.

Each section below corresponds to one of the CSV data files in the `extdata/OBIGT` package directory. Clicking on a button opens that section, which contains a list of primary references (from column `ref1` in the file) in chronological order. Any secondary references (`ref2`) are listed with bullet points under the primary reference. Each citation is followed by the number of species, and a note taken from the file `extdata/OBIGT/refs.csv`. Additional comments (from this vignette) are present for some sections.

Abbreviations: T (temperature), P (pressure), GHS (standard Gibbs energy, enthalpy, entropy), Cp (heat capacity), V (volume), HKF (revised Helgeson-Kirkham-Flowers equations).

### Aqueous Species

### Solids

### Gases
Liquids

### Optional Data

Showing citations in all data files. Press any button above to hide them.

## Aqueous H2O (3 species)

Haar et al. (1984) – 1 H2O

- Johnson et al. (1992) – 1 H2O

OBIGT (1997) – 1 “The conventional standard molal properties of the hydrogen ion are zero at any pressure and temperature” (Johnson et al., 1992)

OBIGT (2006) – 1 Non-zero entropy of the electron based on the hydrogen-ion convention

This file contains H2O, e-, and H+. The properties of H2O are listed as NA; CHNOSZ calculates its properties using a Fortran subroutine taken from SUPRCT92 (Johnson et al., 1992) (default) or using the IAPWS-95 equations (Wagner and Pruß, 2002) or the Deep Earth Water (DEW) model (Sverjensky et al., 2014).

By convention, the standard Gibbs energy of formation, entropy, and heat capacity of the aqueous proton (H+) are 0 at all T and P (e.g. Cox et al., 1989). The formation reaction of the proton can be expressed as ½H2,(g) + Z = H+, where Z is the “element” of positive charge. Because the conventional standard Gibbs energy of this reaction is 0 at all T, the standard entropy of the reaction is also constrained to be zero (cf. Puigdomenech et al., 1997). Therefore, the “element” of positive charge (Z) has zero thermodynamic properties except for an entropy, S°Tr, that is negative one-half that of H2,(g). The standard entropy of the aqueous electron, which is a solely a pseudospecies defined by e- = -Z, is opposite that of Z.

Likewise, GEM-Selektor defines “independent components” to be stoichiometric units usually consisting of elements and charge; the latter, which is named Zz and has a standard molal entropy of -65.34 J/mol/K and heat capacity of -14.418 J/mol/K (negative one-half those of gaseous hydrogen), is negated in the formula of the fictive “aqueous electron” (Kulik, 2006).

Despite these considerations, the final column of the thermodynamic database (`thermo()$OBIGT`) lists a charge of “0” for both the aqueous proton and electron. Data in this this column are used in CHNOSZ only to specify the charge that is input to the “g-function” (Tanger and Helgeson, 1988; Shock and Helgeson, 1988). Setting it to zero prevents activation of the g-function, which would result in non-zero contributions to thermodynamic properties, conflicting with the conventions mentioned above. All other calculations in CHNOSZ obtain the elemental makeup, including the correct charge for the species, by parsing the chemical formulas stored in the database.

## Aqueous Inorganic (880 species)

Shock and Helgeson (1988) – 57 ionic species

Shock et al. (1989) – 14 inorganic neutral species

Haas et al. (1995) – 249 complexes of rare earth elements

- slop98.dat – 88 “Corrected values based on data from Haas et al. (1995)”

McCollom and Shock (1997) – 2 MgSO4, NaSO4-, and HCl

- slop98.dat – 2 “Data and parameters as used by McCollom and Shock (1997).”

Shock et al. (1997 b) – 231 aqueous ions and hydroxide complexes

- Shock and Helgeson (1988) – 25 values of GHS

- Sassani and Shock (1998) – 1 Rh+3

Sverjensky et al. (1997) – 92 metal complexes

- OBIGT (2017) – 1 AuCl4- renamed to AuCl4-3

Shock et al. (1997 a) – 15 uranium species

Tagirov et al. (1997) – 1 aqueous HCl

Sassani and Shock (1998) – 41 platinum-group ions and complexes

Akinfiev and Zotov (2001) – 15 M+, MCl2-, M(OH)2-, MCl, and MOH (M = Au+, Ag+, or Cu+)

Plyasunov and Shock (2001) – 3 aqueous nonelectrolytes (Ar, Xe, and CO2)

Schulte et al. (2001) – 10 AsH3, CF4, CH3F, Cl2, ClO2, N2O, NF3, NO, PH3, and SF6

Tagirov and Schott (2001) – 17 aqueous Al+3 and complexes

- Diakonov et al. (1996) – 1 NaAl(OH)4

Nordstrom and Archer (2003) – 8 aqueous As oxides and sulfides

Akinfiev et al. (2006) – 1 AgCl3-2

Perfetti et al. (2008) – 2 As(OH)3 and AsO(OH)3

Accornero et al. (2010) – 43 metal-chromate complexes

Akinfiev and Zotov (2010) – 6 MHS and M(HS)2- (M = Au+, Ag+, or Cu+)

- Pokrovski et al. (2014) – 1 corrected H of AuHS

Liu et al. (2011) – 4 Co-chloride complexes

Tagirov et al. (2013) – 11 Pd+2 and complexes

Akinfiev and Tagirov (2014) – 13 Zn+2 and complexes

Pokrovski and Dubessy (2015) – 1 trisulfur radical ion

Tagirov et al. (2015) – 5 Pt+2 and complexes

St Clair et al. (2019) – 28 metal carbonate and bicarbonate complexes and FeSO4

Akinfiev et al. (2020) – 10 Nb and Ta species

Liu et al. (2021) – 1 H2WO4

## Aqueous Organic (1058 species)

Charged amino acid sidechain groups have a Z parameter that is tabulated as zero; their chemical formulas indicate the correct charge. Non-zero values of Z would yield derivatives of the omega parameter (ω) in the revised HKF equations of state for the cations and anions that are not opposites of each other. This would be incompatible with group additivity of cations and anions to give a neutral species, for which the derivatives of ω are taken to be zero (cf. Dick et al., 2006).

Shock and Helgeson (1990) – 47 organic species

- slop16.dat – 3 hexanol, heptanol, and octanol: “Minor differences in Gibbs energy, entropy, ω, a1, a2, a3, a4 and c1 values compared to Shock and Helgeson (1990).”

Shock (1993) – 2 ethylacetate and acetamide

Shock and Koretsky (1993) – 104 metal-acetate complexes

- slop16.dat – 32 “Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements.”

Shock and McKinnon (1993) – 3 CO, HCN, urea

Schulte and Shock (1993) – 10 aldehydes

- slop16.dat – 1 formaldehyde: “Entropy corrected to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote i in table 2 of Schulte and Shock (1993).”

Shock and Koretsky (1995) – 226 metal-organic acid complexes

- slop98.dat – 6 “These data were used in Shock and Koretsky (1995), but were not tabulated in the paper.”

- slop16.dat – 55 “Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements.”

Shock (1995) – 77 carboxylic acids

- slop16.dat – 2 adipic acid and n-dodecanoate: “Gibbs free energy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote y in table 4 of Shock (1995).”

- slop16.dat – 1 n-octanoate: “Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote ab in table 4 of Shock (1995).”

Amend and Helgeson (1997) – 19 amino acids GHS

- Dick et al. (2006) – 19 amino acids HKF parameters

Dale et al. (1997) – 10 alkylphenols

Shvedov and Tremaine (1997) – 1 dimethylammonium chloride HKF parameters

Haas and Shock (1999) – 6 chloroethylene species

Prapaipong et al. (1999) – 151 metal-dicarboxylate complexes

- OBIGT (2017) – 2 charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by Prapaipong et al. (1999)

Amend and Plyasunov (2001) – 10 carbohydrates

- slop07.dat – 10 high-temperature HKF parameters from Amend and Plyasunov (2001)

Plyasunov and Shock (2001) – 8 aqueous nonelectrolytes (organic species)

Schulte and Rogers (2004) – 12 alkane thiols

Hawrylak et al. (2006) – 2 methyldiethanolamine and methyldiethanolammonium chloride HKF parameters

LaRowe and Helgeson (2006 a) – 138 nucleic-acid bases, nucleosides, and nucleotides

- Lowe et al. (2017) – 1 adenine HKF parameters

LaRowe and Helgeson (2006 a) – 4 citric acid and citrate

- Canovas and Shock (2016) – 4 citric acid species HKF a1–a4 parameters

LaRowe and Helgeson (2006 b) – 32 Mg-complexed adenosine nucleotides (ATP), NAD, and NADP

Dick et al. (2006) – 38 amino acid, protein, and organic groups

- LaRowe and Dick (2012) – 1 methionine sidechain GHS

- OBIGT (2017) – 1 Incorrect values of HKF a1–a4 parameters for [-CH2NH2] were printed in Table 6 of Dick et al. (2006); corrected values are used here.

Dick et al. (2006) – 19 Gly-X-Gly tripeptides Cp, V, and HKF c1, c2, ω parameters

Dick (2007) – 4 glutathione, cystine, and cystine sidechain

Schulte (2010) – 7 organic sulfides

LaRowe and Dick (2012) – 1 methionine GHS

- Dick et al. (2006) – 1 methionine HKF parameters

Dick et al. (2013) – 6 phenanthrene and methylphenanthrene isomers

Kitadai (2014) – 12 glycine, diglycine, and triglycine (zwitterions and ions); diketopiperazine, [Gly] and [UPBB] groups

- Shock (1992) – 1 diketopiperazine GHS

- Goldberg et al. (2002) – 6 glycine, diglycine, and triglycine (+1 and -1 ions) GHS

- Dick et al. (2006) – 3 glycine, [Gly], and [UPBB] HKF parameters

- Dick et al. (2006) – 1 triglycine Cp, V, and HKF c1, c2, ω parameters

Kitadai (2015) – 36 charged amino acids

Kitadai (2015) – 8 charged amino acids GHS (Arg+, Arg-, Asp-, Glu-, His+, Lys+, Lys-, and Tyr-)

- Dick et al. (2006) – 8 amino acids HKF parameters

LaRowe and Amend (2016) – 15 fatty acids, saccharides, and other species

- OBIGT (2021) – 3 diaminopimelic acid, putrescine and spermidine: parameters recalculated to account for a missing [-CH2NH2] group in the group additivity equations

Canovas and Shock (2016) – 22 citric acid cycle metabolites

Azadi et al. (2019) – 22 metal-glycinate complexes

- OBIGT (2019) – 20 recalculated values of Cp (those in Azadi et al. (2019) appear to be calculated using wrong sign on ω) and enthalpy (using ΔG=ΔH-TΔS and the entropies of the elements)

- OBIGT (2019) – 2 Tl(Gly) and Tl(Gly)2-: change Ti to Tl

LaRowe and Amend (2019) – 6 dimethylamine, trimethylamine, resorcinol, phloroglucinol, cyclohexane carboxylate, and cyclohexane carboxylic acid

- Shvedov and Tremaine (1997) – 1 dimethylamine HKF parameters

## Solid Inorganic (156 species)

Chamosite,7A and witherite were present in sprons92.dat but not in slop98.dat or later files, and are not included in CHNOSZ. The source of parameters used here for goethite is different from that in the slop files (Shock, 2009).

Helgeson et al. (1978) – 58 minerals

- Pankratz and King (1970) – 2 bornite and chalcopyrite

- Helgeson (1985) – 1 ferrosilite and siderite

- Robie and Hemingway (1995) – 1 bromellite (melting temperature and G and H not in SUPCRT92)

- Robie and Hemingway (1995) – 11 phase stability limit

- OBIGT (2017) – 13 GHS (Tr) of the polymorph that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the polymorphs that are stable at higher temperatures.

Robie et al. (1978) – 1 chlorargyrite

- Pankratz (1970) – 1 chlorargyrite

Robie et al. (1978) – 4 iron

- Kelley (1960) – 1 iron Cp

- OBIGT (2017) – 3 GHS (Tr) of the polymorph that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the polymorphs that are stable at higher temperatures.

Robie et al. (1978) – 1 gibbsite GHS

- Zimmer et al. (2016) – 1 Cp parameters listed in spronsbl.dat

Wagman et al. (1982) – 2 Mn(OH)2 (amorphous) and MgSO4

- Senoh et al. (1998) – 1 Mn(OH)2: Cp coefficients from linear fit to values estimated by Senoh et al. (1998)

Jackson and Helgeson (1985) – 5 Sn minerals

- Robie and Hemingway (1995) – 1 phase stability limit

- OBIGT (2017) – 1 GHS (Tr) of the polymorph that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the polymorphs that are stable at higher temperatures.

Pankratz et al. (1987) – 3 cattierite, linnaeite, and Co-pentlandite

- Williams-Jones and Vasyukova (2022) – 3 parameters listed here

Reardon and Armstrong (1987) – 1 celestite GHS

- Helgeson et al. (1978) – 1 celestite V and Cp parameters

Hemingway et al. (1991) – 1 boehmite

- Zimmer et al. (2016) – 1 Cp parameters listed in spronsbl.dat

Parker and Khodakovskii (1995) – 1 melanterite

Robie and Hemingway (1995) – 13 gypsum, manganese, manganosite, pyrolusite, bixbyite, hausmannite, huebneritecobalt, cobalt monoxide, guite, cattierite, linnaeite, wustite, willemite, and zinc

- Kelley (1960) – 1 gypsum Cp

- Barin et al. (1977) – 1 willemite Cp

- Liu and Xiao (2020) – 1 huebnerite Cp

McCollom and Shock (1997) – 3 sulfur

- slop98.dat – 3 “Data and parameters as used by McCollom and Shock (1997).”

Shock et al. (1997 b) – 2 zincite and litharge

- Robie and Hemingway (1995) – 1 phase stability limit

- slop98.dat – 1 zincite and litharge; “These data were used in Shock et al. (1997 b), but were not tabulated in the paper.”

Shock et al. (1997 a) – 1 uraninite

- Robie and Hemingway (1995) – 1 phase stability limit

Sassani and Shock (1998) – 15 platinum-group solids

Stoffregen et al. (2000) – 3 jarosite, natroalunite, and natrojarosite

Wood and Samson (2000) – 2 scheelite and ferberite; GHS and V of scheelite and V of ferberite are from Robie et al. (1978).

- Polya (1990) – 1 ferberite G, S and Cp (Cp coefficients multiplied by 4.184 to convert to J, as listed in Wood and Samson (2000), but who give a 2nd term that is off by a factor of 10). Cp at 25 °C is from Lyon and Westrum (1974).

- Liu et al. (2021) – 1 scheelite Cp

Amend and Shock (2001) – 3 selenium and molybdenite

Mercury et al. (2001) – 8 polymorphs of ice

Majzlan et al. (2003 a) – 3 goethite, lepidocrocite, and maghemite GHS

- Majzlan et al. (2003 b) – 3 goethite, lepidocrocite, and maghemite Cp

Nordstrom and Archer (2003) – 8 As oxide and sulfide minerals

- Zimmer et al. (2016) – 1 As(α): V listed in spronsbl.dat

Majzlan et al. (2004) – 1 hydronium jarosite

Zhu et al. (2005) – 2 barium arsenate and barium hydrogen arsenate: G

- Zimmer et al. (2016) – 2 data listed in spronsbl.dat

Langmuir et al. (2006) – 2 scorodite and amorphous ferric arsenate: G

- Zimmer et al. (2016) – 2 data listed in spronsbl.dat

Majzlan et al. (2006) – 3 coquimbite, ferricopiapite, and rhomboclase

Perfetti et al. (2008) – 3 arsenopyrite, loellingite, and westerveldite

Grevel and Majzlan (2009) – 4 kieserite, starkeyite, hexahydrite, and epsomite

Zimmer et al. (2016) – 1 dawsonite GHS

- Robie and Hemingway (1995) – 1 dawsonite: Cp coefficients corrected in Tutolo et al. (2014); Cp value at 25 °C from Bénézeth et al. (2007), citing Ferrante et al. (1976)

von der Heyden et al. (2024) – 2 carrollite

## Solid Organic (480 species)

Tardy et al. (1997) – 5 humic acid, microflora, and plants

Helgeson et al. (1998) – 59 organic molecules and groups

Helgeson et al. (1998) – 20 amino acids

- LaRowe and Dick (2012) – 4 updated and corrected parameters for cysteine, glycine, leucine, and methionine

Richard and Helgeson (1998) – 311 organic molecules and groups

Richard (2001) – 8 organic sulfur compounds

LaRowe and Helgeson (2006 a) – 19 nucleic-acid bases, nucleosides, and nucleotides

LaRowe and Helgeson (2006 b) – 9 Mg-complexed adenosine nucleotides (ATP), NAD, and NADP

Helgeson et al. (2009) – 6 kerogens (C128, C292, C406, C415, C515) and pyrobitumen (C54H42)

Richard and Gaona (2011) – 13 organic iodine compounds

LaRowe and Dick (2012) – 30 4-hydroxyproline, 5-hydroxylysine, 4 dipeptides, and sidechain and backbone groups in proteins

## Solid Berman (92 species)

This file gives the identifiying information for minerals whose properties are calculated using the formulation of Berman (1988). Thermodynamic properties for these minerals are listed as NA in `thermo()$OBIGT`; the actual data are stored separately, as CSV files in `extdata/Berman/*.csv`.

Berman (1988) – 65 minerals

- Berman (1990) – 2 almandine and ilmenite: modified H and/or S

- Sverjensky et al. (1991) – 9 G and H revisions for K- and Al-bearing silicates

- Sverjensky et al. (1991) – 1 phlogopite: H and S modified by Berman (1990), followed by G and H revision for K-bearing silicates (after Sverjensky et al., 1991)

- berman.dat (2017) – 1 antigorite: “Oct. 21, 2016: Revised volume coefficients consistent with Hilairet et al. (2006) and Yang et al. (2014)”

Berman (1990) – 1 annite

- Sverjensky et al. (1991) – 1 annite: G and H revision for K-bearing silicates (after Sverjensky et al., 1991)

Evans (1990) – 2 glaucophane and pumpellyite

- JUN92.bs (1992) – 2 data as listed in `JUN92.bs` data file

Vidal et al. (1992) – 1 sudoite

Zhu and Sverjensky (1992) – 10 F,Cl,OH biotite and apatite endmembers. GHS and V were taken from Table 6 of Zhu and Sverjensky (1992); heat capacity and volume parameters from `berman.dat`.

Vidal et al. (2001) – 2 daphnite and Mg-amesite

Gottschalk (2004) – 4 zoisite, clinozoisite, and epidote

Vidal et al. (2005) – 1 Fe-amesite

Delgado Martín and Soler i Gil (2010) – 5 hedenbergite, andradite, ferro-actinolite, grunerite, and ilvaite

Facq et al. (2014) – 1 aragonite; source of data: `berman.dat`

## Gas Inorganic (18 species)

Wagman et al. (1982) – 16 gases GHS

- Kelley (1960) – 14 gases Cp

- Amend and Shock (2001) – 2 NO and N2O

Robie and Hemingway (1995) – 2 hydrogen fluoride and hydrogen chloride

## Gas Organic (267 species)

Wagman et al. (1982) – 1 gases GHS

- Kelley (1960) – 1 gases Cp

Shock (1993) – 2 carbon monoxide and ethylene

Dale et al. (1997) – 4 phenol, and cresol isomers

Dale et al. (1997) – 6 dimethylphenol isomers

Helgeson et al. (1998) – 153 organic molecules and groups

Richard (2001) – 62 organic sulfur compounds

Richard and Gaona (2011) – 39 organic iodine compounds

## Liquid Organic (532 species)

Helgeson et al. (1998) – 186 organic molecules and groups

Richard and Helgeson (1998) – 231 organic molecules and groups

Richard (2001) – 67 organic sulfur compounds

LaRowe and Helgeson (2006 b) – 2 pyridine and piperidine

Richard (2008) – 17 alkenes

Richard and Gaona (2011) – 29 organic iodine compounds

## Optional SUPCRT92 (177 species)

These minerals and aqueous species, taken from the SUPCRT92 database, were present in earlier versions of CHNOSZ but have since been superseded by Berman (1988) (minerals) and Nordstrom and Archer (2003) (H2AsO3-). The thermodynamic properties and parameters are kept here as optional data for reproducing published calculations and making comparisons with newer data. The minerals here include all of the silicates and Al-bearing minerals from Helgeson et al. (1978), as well as calcite, dolomite, hematite, and magnetite. Use `add.OBIGT("SUPCRT92")` to load the data.

NOTE: Other minerals from SUPCRT92, including native elements, sulfides, halides, sulfates, and selected carbonates and oxides that do not duplicate those in the Berman dataset, are still present in the default database (inorganic_cr.csv).

Helgeson et al. (1978) – 175 minerals

- Plummer and Busenberg (1982) – 2 aragonite and calcite

- Helgeson (1985) – 1 ferrosilite and siderite

- sprons92.dat – 24 Ca-bearing minerals; “Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- (Shock and Helgeson, 1988) together with the solubilities of calcite and aragonite reported by Plummer and Busenberg (1982)”

- Robie and Hemingway (1995) – 6 almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C

- Robie and Hemingway (1995) – 1 fluorphlogopite (Al/Si disordered) (G and H not in SUPCRT92)

- Robie and Hemingway (1995) – 1 larnite (G and H not in SUPCRT92); Cp from Kelley (1960)

- slop98.dat – 1 daphnite; “Gf and Hf from Saccocia and Seyfried (1993) TMM”

- OBIGT (2017) – 53 GHS (Tr) of the polymorph that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the polymorphs that are stable at higher temperatures.

Robie et al. (1978) – 2 rutile and titanite

- Bowers and Helgeson (1983) – 1 rutile

- sprons92.dat – 1 titanite: Bowers and Helgeson (1983) + “Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- (Shock and Helgeson, 1988) together with the solubilities of calcite and aragonite reported by Plummer and Busenberg (1982)”

## Optional SLOP98 (172 species)

These species, which were taken from or are linked to slop98.dat (or later versions) and were present in earlier versions of CHNOSZ, have been replaced by or are incompatible with species currently in the default database, including aqueous Al species (Tagirov and Schott, 2001), As species (Nordstrom and Archer, 2003), Au, Ag, and Cu species (Akinfiev and Zotov, 2001; Akinfiev and Zotov, 2010), Pd species (Tagirov et al., 2013), Zn species (Akinfiev and Tagirov, 2014), Pt species (Tagirov et al., 2015), Nb species (Akinfiev et al., 2020), and CoCl2+ (Liu et al., 2011). This file also contains aqueous transuranic actinide complexes, for which estimated thermodynamic properties have been reported, but no entropies of the corresponding elements at 298.15 K are available to check the self-consistency of the GHS values for the complexes. Use `add.OBIGT("SLOP98")` to load the data.

NOTE: Many other species found in slop98.dat and later versions are still present in the default database.

Shock and Helgeson (1988) – 1 H2AsO3-

Shock and Helgeson (1988) – 1 Ag+

Shock and Koretsky (1993) – 9 Ag-, Au-, Cu(I)- and Al-acetate complexes

McCollom and Shock (1997) – 1 aqueous HCl

- slop98.dat – 1 “Data and parameters as used by McCollom and Shock (1997).”

Shock et al. (1997 b) – 3 aqueous ions and hydroxide complexes

Shock et al. (1997 b) – 2 Au+ and Cu+

- Shock and Helgeson (1988) – 2 values of GHS

Shock et al. (1997 b) – 6 arsenate and arsenite species

Shock et al. (1997 b) – 5 Al+3 and Al-hydroxide complexes

Shock et al. (1997 b) – 5 Zn+2 and Zn-hydroxide complexes

- Shock and Helgeson (1988) – 1 values of GHS

Sverjensky et al. (1997) – 1 metal complexes

Sverjensky et al. (1997) – 2 Au(HS)2- and Ag(HS)2-

Sverjensky et al. (1997) – 10 Au-, Ag-, Cu- and Zn-chloride complexes

Sverjensky et al. (1997) – 3 Zn-acetate complexes

- slop16.dat – 1 Zn(Ac)3-: “Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote h in table 2 of Sverjensky et al. (1997).”

Sassani and Shock (1998) – 20 Pd+2 and Pt+2 and their complexes

Murphy and Shock (1999) – 38 actinides

Prapaipong et al. (1999) – 9 metal-dicarboxylate complexes

- slop07.dat – 1 corrected charge of Pu(Oxal)+2

- OBIGT (2017) – 2 charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by Prapaipong et al. (1999)

Prapaipong et al. (1999) – 2 Al(Mal)+ and Al(Oxal)+

Marini and Accornero (2007) – 52 metal-arsenate and metal-arsenite complexes; linked to properties of arsenate and arsenite from Shock et al. (1997 b)

- Marini and Accornero (2010) – 52 corrected values

Accornero et al. (2010) – 2 Np- and Am-chromate complexes

## Optional AD (24 species)

This file has parameters for aqueous nonelectrolytes in the Akinfiev-Diamond model (Akinfiev and Diamond, 2003). Use `add.OBIGT("AD")` to load the data; see `demo(AD)` for an example.

Akinfiev and Diamond (2003) – 10 dissolved gas species; parameters estimated from the experimental Henry’s constant

Akinfiev and Diamond (2003) – 8 dissolved gas species; parameters estimated from standard-state properties at 25 ° C

Akinfiev and Plyasunov (2014) – 6 B(OH)3, Si(OH)4, and As(OH)3

## Optional AS04 (3 species)

This file has data for aqueous SiO2 from Apps and Spycher (2004) and a HSiO3- modified to be consistent with the SiO2 here. This file also has H4SiO4 from an earlier publication (Stefánsson, 2001) that is roughly consistent with the SiO2 here. Use `add.OBIGT("AS04")` to load the data; see `demo(aluminum)` for an example.

Sverjensky et al. (1997) – 1 HSiO3-

- OBIGT (2019) – 1 GHS recalculated by adding difference from SiO2 (Sverjensky et al., 1997) to updated values for SiO2 (Apps and Spycher, 2004)

Stefánsson (2001) – 1 aqueous H4SiO4

Apps and Spycher (2004) – 1 aqueous SiO2

## Optional DEW (210 species)

The Deep Earth Water (DEW) model extends the applicability of the revised HKF equations of state to 60 kbar. Accuracy of the thermodynamic calculations at these conditions is improved by revised correlations for the a1 HKF parameter, as described by Sverjensky et al. (2014). The thermodynamic parameters for species were taken from the May 2017 and January 2019 versions of the DEW spreadsheet. The following species are present in the spreadsheet, but are not used here because the parameters are unchanged from the default database in CHNOSZ: B(OH)3, Br-, Ca+2, Cl-, Cs+, F-, H+, H2, He, I-, K+, Kr, Li+, Mg+2, Na+, Ne, O2, Rb+, Rn, SO4-2.

Besides using `add.OBIGT("DEW")` to load these data, you should also run `water("DEW")` to activate the DEW equations in CHNOSZ. See `demo(DEW)` for some examples.

Most of the comments below were transcribed from the DEW spreadsheet. (Comments in parentheses were added by JMD.)

Ruaya and Seward (1987) – 1 HCl

- DEW model (2017) – 1 Regression of Ruaya and Seward (1987) & Tagirov et al. (1997) with new full correlations

Oelkers and Helgeson (1988) – 1 KCl

- DEW model (2017) – 1 May, 2017 Fitted to logKs from Oelkers and Helgeson (1988) + retrieved logKs from Hemley experiments at 1.0 kb using the HCl referred to above

Shock and Helgeson (1988) – 56 ionic species

- Sverjensky et al. (2014) – 1 BO(OH): Revised May 2013

- Sverjensky et al. (2014) – 1 BO2-: revised a1-a4 using delkappan for BO2- instead of B(OH)4- used by Shock and Helgeson (1988); Shock et al. (1997 b)

- DEW model (2017) – 42 revised with new predicted a1 for ions

- DEW model (2017) – 11 revised with new predicted a1 for cations

- DEW model (2017) – 1 revised with new predicted a1 for complex species

Shock et al. (1989) – 7 inorganic neutral species

- DEW model (2017) – 2 (Ar, Xe: parameters in DEW spreadsheet are the same as in Shock et al. (1989))

- DEW model (2017) – 4 revised with new predicted a1 for complex species

- DEW model (2017) – 1 SO2: Shock et al. (1989) with revised a1 predicted as a complex from delVn

Oelkers and Helgeson (1990) – 1 Debye-Hückel extended term parameter (bγ)

- DEW model (2019) – 1 (values listed in DEW spreadsheet)

Shock and Helgeson (1990) – 15 organic species

- DEW model (2017) – 10 revised with new predicted a1 for complex species

- DEW model (2017) – 1 isobutane: G, H, S, Cp, V from Shock and Helgeson (1990); a1 estimated with Sverjensky et al. (2014); c2 estimated with a new hydrocarbon correlation.

- DEW model (2017) – 1 propane: Shock and Helgeson (1990) with new a1-a4 based on revised correlation to predict a1 in Sverjensky et al. (2013)

- DEW model (2017) – 1 propanoate: Revised a1 from new delVn correlation for -1 ions

- DEW model (2017) – 2 formate and lactate: revised with new predicted a1 for ions

Shock and Koretsky (1993) – 2 metal-acetate complexes

- DEW model (2017) – 2 revised with new predicted a1 for complex species

Shock and McKinnon (1993) – 2 CO, HCN, urea

- DEW model (2017) – 2 revised with new predicted a1 for complex species

Hakin et al. (1994) – 1 glutamic acid

- DEW model (2017) – 1 Revised 1/22/15 based on fitting Cp and V vs T data from Hakin et al. (1994) + revised correlation for a1 from Sverjensky et al. (2014); omega from delCPr above 100 °C (Ziemer and Woolley, 2007); G, H, and S from Amend and Helgeson (1997)

Pokrovskii and Helgeson (1995) – 2 aluminum species

- Sverjensky et al. (2014) – 2 revisions for AlO2- and HAlO2

Shock (1995) – 1 carboxylic acids

- DEW model (2017) – 1 acetate: revised January 26th, 2016; new a1 value from complexes and organics correlation

Amend and Helgeson (1997) – 1 amino acids GHS

- DEW model (2019) – 1 glycinate: Amend and Helgeson (1997) for the G, H, S, Cp, V

Ho and Palmer (1997) – 2 KOH

- Sverjensky et al. (2014) – 1 Fitted to Ho and Palmer (1997) data with a1 pred. from the sum of the ions and used to predict the volume

- DEW model (2017) – 1 NaOH: Fitted to Ho and Palmer (1997) data with a1 pred. from the sum of the ions and used to predict the volume

Shock et al. (1997 b) – 68 aqueous ions and hydroxide complexes

- DEW model (2017) – 1 (Al+3: parameters in DEW spreadsheet are the same as in Shock et al. (1997 b))

- DEW model (2017) – 2 revised with new predicted a1 for ions

- DEW model (2017) – 21 revised with new predicted a1 for cations

- DEW model (2017) – 20 revised with new predicted a1 for complex species

- DEW model (2017) – 11 revised with a1 equal to the sum of the ions

- DEW model (2017) – 5 revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions

- DEW model (2017) – 1 CaSO4: revised using exptl V and pred. a1 from new correlation

- DEW model (2017) – 3 FeOH+, FeO, HFeO2-: 31/1/17: V from estimate to have similar behavior to MgO,aq

- DEW model (2017) – 1 HSO3-: revised using published estimated V and pred. a1 from new correlation

- DEW model (2017) – 1 MgCO3: Sverjensky et al. (1997) revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions; and Cp revised using isocoulombic reln with CaCO3,aq; also omega is set to +0.3 as for all neutral metal complexes.

- DEW model (2019) – 1 MgOH+: Revised by Dimitri, January, 2019; with minimum volume needed

- DEW model (2019) – 1 (Fe+2: HKF a1-a4 parameters taken from Huang and Sverjensky (2019), which are different from 2019 DEW spreadsheet)

Sverjensky et al. (1997) – 5 metal complexes

- DEW model (2017) – 3 BaCl+, CaCl+, CaCl2: with new V from the sum of a1 values of ions

- DEW model (2017) – 2 revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions

Tagirov et al. (2000) – 1 FeCl+2

- DEW model (2017) – 1 29/11/16: Fit to Tagirov et al. (2000) with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions

Plyasunov and Shock (2001) – 12 aqueous nonelectrolytes (organic species)

- DEW model (2017) – 5 (acetic acid, glycine, methanol, propanoic acid, propanol: parameters in DEW spreadsheet are the same as in Plyasunov and Shock (2001))

- DEW model (2017) – 1 (ethanol: parameters in DEW spreadsheet are different from Plyasunov and Shock (2001); no comment provided)

- DEW model (2017) – 4 revised with new predicted a1 for complex species

- DEW model (2017) – 1 toluene: Plyasunov and Shock (2001) with new a1 to a4 predicted with revised a1 consistent with Sverjensky et al. (2014)

- DEW model (2017) – 1 urea: Revised Feb. 2015 by Dimitri: c1, c2, and omega from PS01 based on Stokes (1967) data; V from Cabani et al. (1981) with a1-a4 predicted.

Akilan et al. (2006) – 1 MgSO4

- DEW model (2017) – 1 S, Cp, V, omega from fit to Akilan et al. (2006) and Frantz et al. (1994)

Bandura and Lvov (2006) – 1 OH-

- DEW model (2017) – 1 August 16th, 2013 fit to Bandura and Lvov (2006)

Liu et al. (2006) – 3 FeCl2+, FeCl3, FeCl4-

- DEW model (2017) – 2 FeCl2+, FeCl4-: 29/11/16: Fit to Liu et al. (2006) with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions

- DEW model (2017) – 1 FeCl3: 29/11/16: Fit to Liu et al. (2006) with revised volume increased in order that a1 of the complex is equal to the sum of the a1 values of the ions

Sharygin et al. (2006) – 1 KSO4-

- DEW model (2017) – 1 Revised G, S and Cp to fit Noyes (1907) & Sharygin et al. (2006) with a1 of the complex equal to the sum of the a1 values of the ions

Ziemer and Woolley (2007) – 1 glutamate

- DEW model (2017) – 1 Revised 1/22/15 based on V at 25 C from Ziemer and Woolley (2007) and predicted a1, a2, and a4; c1 and c2 from fits to delCpr protonation of Ziemer and Woolley (2007); S from fitting temperature dependence of logK from Ziemer and Woolley (2007); omega predicted from S using ion correlation.

Lemke et al. (2009) – 2 diglycine and diketopiperazine

- DEW model (2017) – 1 diglycine: Jamie & Dimitri fit to exptl Cp(T) and pred. a1-a4; delGf and S from fitting logK dimerisation values from Lemke et al. (2009)

- DEW model (2017) – 1 diketopiperazine: Jamie & Dimitri fit delGf and S from to logK dimerisation values from Lemke et al. (2009); pred. a1-a4

Stefánsson et al. (2013) – 1 NaCO3-

- DEW model (2017) – 1 NaCO3-: Fit to Stefánsson et al. (2013) (80 to 200 C) & Garrels et al. (1961) (at 25 C) to get G, S and Cp; with a1 pred. from the sum of the ions and used to predict the volume

Facq et al. (2014) – 5 CO2, HCO3-, CO3-2, CaCO3, Ca+2

- DEW model (2017) – 4 (parameters in DEW spreadsheet are the same as in Facq et al. (2014))

- DEW model (2019) – 1 (Ca+2: values listed in DEW spreadsheet)

Stefánsson et al. (2014) – 1 Mg(HCO3)+

- DEW model (2017) – 1 Fit to Stefánsson et al. (2014) & Siebert and Hostetler (1977); plus revised V increased so that a1 of the complex is the sum of the a1 values of the ions

Sverjensky et al. (2014) – 2 SiO2 and Si2O4

- DEW model (2017) – 2 fit to Raman speciation and quartz solubility data

Pokrovski and Dubessy (2015) – 1 trisulfur radical ion

- DEW model (2017) – 1 S3-: Regression of data from Pokrovski and Dubessy (2015); Feb. 2015

Huang and Sverjensky (2019) – 13 ions and metal complexes

- DEW model (2019) – 12 (values from Huang and Sverjensky (2019) listed in DEW spreadsheet)

- DEW model (2019) – 1 CaO: Fitted by Dimitri to high PT retrievals from Fang

## Optional GEMSFIT (42 species)

Miron et al. (2016) and Miron et al. (2017) described an internally consistent thermodynamic dataset for aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl that was obtained by using the GEMSFIT package. Use `add.OBIGT("GEMSFIT")` to load the data.

Shock and Helgeson (1988) – 6 K+, Na+, Ca+2, Mg+2, Cl-, and OH-

- Miron et al. (2017) – 6 ΔG°f values

Shock et al. (1989) – 1 SiO2

- Miron et al. (2017) – 1 ΔG°f values

Pokrovskii and Helgeson (1997) – 1 KAl2O

- Miron et al. (2017) – 1 ΔG°f values

Sverjensky et al. (1997) – 3 NaHSiO3, CaHSiO3+, and MgHSiO3+

- Miron et al. (2017) – 3 ΔG°f values

Tagirov and Schott (2001) – 6 aqueous Al species

- Miron et al. (2017) – 6 ΔG°f values

Miron et al. (2016) – 5 aqueous NaCl, NaOH, KCl, KOH, and HCl based on new conductance experiments

- Miron et al. (2017) – 5 ΔG°f values

Miron et al. (2016) – 2 Al(OH)3 and HSiO3- derived from literature data

- Miron et al. (2017) – 2 ΔG°f values

Miron et al. (2017) – 18 aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl

Total count of species: References were found for 3486 of 3486 species in the default OBIGT database and 628 optional species.

# References

Accornero M, Marini L, Lelli M. 2010. Prediction of the thermodynamic properties of metal-chromate aqueous complexes to high temperatures and pressures and implications for the speciation of hexavalent chromium in some natural waters. Applied Geochemistry 25(2): 242–260. doi: 10.1016/j.apgeochem.2009.11.010

Akilan C, Rohman N, Hefter G, Buchner R. 2006. Temperature effects on ion association and hydration in MgSO4 by dielectric spectroscopy. ChemPhysChem 7(11): 2319–2330. doi: 10.1002/cphc.200600342

Akinfiev NN, Diamond LW. 2003. Thermodynamic description of aqueous nonelectrolytes at infinite dilution over a wide range of state parameters. Geochimica et Cosmochimica Acta 67(4): 613–629. doi: 10.1016/S0016-7037(02)01141-9

Akinfiev NN, Korzhinskaya VS, Kotova NP, Redkin AF, Zotov AV. 2020. Niobium and tantalum in hydrothermal fluids: Thermodynamic description of hydroxide and hydroxofluoride complexes. Geochimica et Cosmochimica Acta 280: 102–115. doi: 10.1016/j.gca.2020.04.009

Akinfiev NN, Plyasunov AV. 2014. Application of the Akinfiev-Diamond equation of state to neutral hydroxides of metalloids (B(OH)3, Si(OH)4, As(OH)3) at infinite dilution in water over a wide range of the state parameters, including steam conditions. Geochimica et Cosmochimica Acta 126: 338–351. doi: 10.1016/j.gca.2013.11.013

Akinfiev NN, Tagirov BR. 2014. Zn in hydrothermal systems: Thermodynamic description of hydroxide, chloride, and hydrosulfide complexes. Geochemistry International 52(3): 197–214. doi: 10.1134/S0016702914030021

Akinfiev NN, Voronin MV, Zotov AV, Prokof’ev VY. 2006. Experimental investigation of the stability of a chloroborate complex and thermodynamic description of aqueous species in the B-Na-Cl-O-H system up to 350°C. Geochemistry International 44(9): 867–878. doi: 10.1134/S0016702906090035

Akinfiev NN, Zotov AV. 2001. Thermodynamic description of chloride, hydrosulfide, and hydroxo complexes of Ag(I), Cu(I), and Au(I) at temperatures of 25-500°C and pressures of 1-2000 bar. Geochemistry International 39(10): 990–1006.

Akinfiev NN, Zotov AV. 2010. Thermodynamic description of aqueous species in the system Cu-Ag-Au-S-O-H at temperatures of 0-600°C and pressures of 1-3000 bar. Geochemistry International 48(7): 714–720. doi: 10.1134/S0016702910070074

Amend JP, Helgeson HC. 1997. Calculation of the standard molal thermodynamic properties of aqueous biomolecules at elevated temperatures and pressures. Part 1. l-α-amino acids. Journal of the Chemical Society, Faraday Transactions 93(10): 1927–1941. doi: 10.1039/A608126F

Amend JP, Plyasunov AV. 2001. Carbohydrates in thermophile metabolism: Calculation of the standard molal thermodynamic properties of aqueous pentoses and hexoses at elevated temperatures and pressures. Geochimica et Cosmochimica Acta 65(21): 3901–3917. doi: 10.1016/S0016-7037(01)00707-4

Amend JP, Shock EL. 2001. Energetics of overall metabolic reactions of thermophilic and hyperthermophilic Archaea and Bacteria. FEMS Microbiology Reviews 25(2): 175–243. doi: 10.1111/j.1574-6976.2001.tb00576.x

Apps J, Spycher N. 2004. Data qualification for thermodynamic data used to support THC calculations. Las Vegas, NV: Bechtel SAIC Company, LLC. Report No.: ANL-NBS-HS-000043 REV 00 (DOC.20041118.0004).

Azadi MR, Karrech A, Attar M, Elchalakani M. 2019. Data analysis and estimation of thermodynamic properties of aqueous monovalent metal-glycinate complexes. Fluid Phase Equilibria 480: 25–40. doi: 10.1016/j.fluid.2018.10.002

Bandura AV, Lvov SN. 2006. The ionization constant of water over wide ranges of temperature and density. Journal of Physical and Chemical Reference Data 35(1): 15–30. doi: 10.1063/1.1928231

Barin I, Knacke O, Kubaschewski OK. 1977. Thermochemical Properties of Inorganic Substances: Supplement. Berlin: Springer-Verlag. doi: 10.1007/978-3-662-02293-1

Berman RG. 1988. Internally-consistent thermodynamic data for minerals in the system Na2O–K2O–CaO–MgO–FeO–Fe2O3–Al2O3–SiO2–TiO2–H2O–CO2. Journal of Petrology 29(2): 445–522. doi: 10.1093/petrology/29.2.445

Berman RG. 1990. Mixing properties of Ca-Mg-Fe-Mn garnets. American Mineralogist 75(3-4): 328–344.

berman.dat. 2017. Data file in SUPCRT92b.zip on the DEW website. Last updated on 2017-02-03. Accessed on 2017-05-04.

Bénézeth P, Palmer DA, Anovitz LM, Horita J. 2007. Dawsonite synthesis and reevaluation of its thermodynamic properties from solubility measurements: Implications for mineral trapping of CO2. Geochimica et Cosmochimica Acta 71(18): 4438–4455. doi: 10.1016/j.gca.2007.07.003

Bowers TS, Helgeson HC. 1983. Calculation of the thermodynamic and geochemical consequences of nonideal mixing in the system H2O-CO2-NaCl on phase relations in geologic systems: Equation of state for H2O-CO2-NaCl fluids at high pressures and temperatures. Geochimica et Cosmochimica Acta 47(7): 1247–1275. doi: 10.1016/0016-7037(83)90066-2

Canovas PA III, Shock EL. 2016. Geobiochemistry of metabolism: Standard state thermodynamic properties of the citric acid cycle. Geochimica et Cosmochimica Acta 195: 293–322. doi: 10.1016/j.gca.2016.08.028

Cox JD, Wagman DD, Medvedev VA, editors. 1989. CODATA Key Values for Thermodynamics. New York: Hemisphere Publishing Corporation. Available at https://www.worldcat.org/oclc/18559968.

Dale JD, Shock EL, MacLoed G, Aplin AC, Larter SR. 1997. Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures. Geochimica et Cosmochimica Acta 61(19): 4017–4024. doi: 10.1016/S0016-7037(97)00212-3

Delgado Martín J, Soler i Gil A. 2010. Ilvaite stability in skarns from the northern contact of the Maladeta batholith, Central Pyrenees (Spain). European Journal of Mineralogy 22(3): 363–380. doi: 10.1127/0935-1221/2010/0022-2021

DEW model. 2017. Last updated on 2017-05-19. Accessed on 2017-09-26.

DEW model. 2019. Last updated on 2019-02-06. Accessed on 2020-06-30.

Diakonov I, Pokrovski G, Schott J, Castet S, Gout R. 1996. An experimental and computational study of sodium-aluminum complexing in crustal fluids. Geochimica et Cosmochimica Acta 60(2): 197–211. doi: 10.1016/0016-7037(95)00403-3

Dick JM. 2007. Calculation of the relative stabilities of proteins as a function of temperature, pressure, and chemical potentials in subcellular and geochemical environments [Ph.D. dissertation]. University of California.

Dick JM, Evans KA, Holman AI, Jaraula CMB, Grice K. 2013. Estimation and application of the thermodynamic properties of aqueous phenanthrene and isomers of methylphenanthrene at high temperature. Geochimica et Cosmochimica Acta 122: 247–266. doi: 10.1016/j.gca.2013.08.020

Dick JM, LaRowe DE, Helgeson HC. 2006. Temperature, pressure, and electrochemical constraints on protein speciation: Group additivity calculation of the standard molal thermodynamic properties of ionized unfolded proteins. Biogeosciences 3(3): 311–336. doi: 10.5194/bg-3-311-2006

Evans BW. 1990. Phase relations of epidote-blueschists. Lithos 25(1): 3–23. doi: 10.1016/0024-4937(90)90003-J

Facq S, Daniel I, Montagnac G, Cardon H, Sverjensky DA. 2014. In situ Raman study and thermodynamic model of aqueous carbonate speciation in equilibrium with aragonite under subduction zone conditions. Geochimica et Cosmochimica Acta 132(Supplement C): 375–390. doi: 10.1016/j.gca.2014.01.030

Ferrante MJ, Stuve JM, Richardson DW. 1976. Thermodynamic Data for Synthetic Dawsonite. U. S. Bureau of Mines. (Report of investigations; Vol. 8129). Available at https://www.worldcat.org/oclc/932914138.

Frantz JD, Dubessy J, Mysen BO. 1994. Ion-pairing in aqueous MgSO4 solutions along an isochore to 500°C and 11 kbar using Raman spectroscopy in conjunction with the diamond-anvil cell. Chemical Geology 116(3): 181–188. doi: 10.1016/0009-2541(94)90013-2

Garrels RM, Thompson ME, Siever R. 1961. Control of carbonate solubility by carbonate complexes. American Journal of Science 259(1): 24–45. doi: 10.2475/ajs.259.1.24

Goldberg RN, Kishore N, Lennen RM. 2002. Thermodynamic quantities for the ionization reactions of buffers. Journal of Physical and Chemical Reference Data 31(2): 231–370. doi: 10.1063/1.1416902

Gottschalk M. 2004. Thermodynamic properties of zoisite, clinozoisite and epidote. Reviews in Mineralogy and Geochemistry 56(1): 83–124. doi: 10.2138/gsrmg.56.1.83

Grevel K-D, Majzlan J. 2009. Internally consistent thermodynamic data for magnesium sulfate hydrates. Geochimica et Cosmochimica Acta 73(22): 6805–6815. doi: 10.1016/j.gca.2009.08.005

Haar L, Gallagher JS, Kell GS. 1984. NBS/NRC Steam Tables: Thermodynamic and Transport Properties and Computer Programs for Vapor and Liquid States of Water in SI Units. Washington, D. C.: Hemisphere Publishing Corporation.

Haas JR, Shock EL. 1999. Halocarbons in the environment: Estimates of thermodynamic properties for aqueous chloroethylene species and their stabilities in natural settings. Geochimica et Cosmochimica Acta 63(19-20): 3429–3441. doi: 10.1016/S0016-7037(99)00276-8

Haas JR, Shock EL, Sassani DC. 1995. Rare earth elements in hydrothermal systems: Estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare earth elements at high pressures and temperatures. Geochimica et Cosmochimica Acta 59(21): 4329–4350. doi: 10.1016/0016-7037(95)00314-P

Hakin AW, Duke MM, Marty JL, Preuss KE. 1994. Some thermodynamic properties of aqueous amino acid systems at 288.15, 298.15, 313.15 and 328.15 K: Group additivity analyses of standard-state volumes and heat capacities. Journal of the Chemical Society, Faraday Transactions 90(14): 2027–2035. doi: 10.1039/FT9949002027

Hawrylak B, Palepu R, Tremaine PR. 2006. Thermodynamics of aqueous methyldiethanolamine (MDEA) and methyldiethanolammonium chloride (MDEAH+Cl−) over a wide range of temperature and pressure: Apparent molar volumes, heat capacities, and isothermal compressibilities. Journal of Chemical Thermodynamics 38(8): 988–1007. doi: 10.1016/j.jct.2005.10.013

Helgeson HC. 1985. Errata. II. Thermodynamics of minerals, reactions, and aqueous solutions at high pressures and temperatures. American Journal of Science 285(9): 845–855. doi: 10.2475/ajs.285.9.845

Helgeson HC, Delany JM, Nesbitt HW, Bird DK. 1978. Summary and critique of the thermodynamic properties of rock-forming minerals. American Journal of Science 278A: 1–229. Available at https://www.worldcat.org/oclc/13594862.

Helgeson HC, Kirkham DH, Flowers GC. 1981. Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: IV. Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600°C and 5 Kb. American Journal of Science 281(10): 1249–1516. doi: 10.2475/ajs.281.10.1249

Helgeson HC, Owens CE, Knox AM, Richard L. 1998. Calculation of the standard molal thermodynamic properties of crystalline, liquid, and gas organic molecules at high temperatures and pressures. Geochimica et Cosmochimica Acta 62(6): 985–1081. doi: 10.1016/S0016-7037(97)00219-6

Helgeson HC, Richard L, McKenzie WF, Norton DL, Schmitt A. 2009. A chemical and thermodynamic model of oil generation in hydrocarbon source rocks. Geochimica et Cosmochimica Acta 73(3): 594–695. doi: 10.1016/j.gca.2008.03.004

Hemingway BS, Robie RA, Apps JA. 1991. Revised values for the thermodynamic properties of boehmite, AlO(OH), and related species and phases in the system Al-H-O. American Mineralogist 76(3-4): 445–457. Available at https://pubs.usgs.gov/publication/70016664.

Hilairet N, Daniel I, Reynard B. 2006. Equation of state of antigorite, stability field of serpentines, and seismicity in subduction zones. Geophysical Research Letters 33(2): L02302. doi: 10.1029/2005GL024728

Ho PC, Palmer DA. 1997. Ion association of dilute aqueous potassium chloride and potassium hydroxide solutions to 600°C and 300 MPa determined by electrical conductance measurements. Geochimica et Cosmochimica Acta 61(15): 3027–3040. doi: 10.1016/S0016-7037(97)00146-4

Huang F, Sverjensky DA. 2019. Extended Deep Earth Water Model for predicting major element mantle metasomatism. Geochimica et Cosmochimica Acta 254: 192–230. doi: 10.1016/j.gca.2019.03.027

Jackson KJ, Helgeson HC. 1985. Chemical and thermodynamic constraints on the hydrothermal transport and deposition of tin. II. Interpretation of phase relations in the Southeast Asian tin belt. Economic Geology 80(5): 1365–1378. doi: 10.2113/gsecongeo.80.5.1365

Johnson JW, Oelkers EH, Helgeson HC. 1992. SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C. Computers & Geosciences 18(7): 899–947. doi: 10.1016/0098-3004(92)90029-Q

JUN92.bs. 1992. JUN92.bs database supplied with Theriak/Domino software. Last updated on 2017-02-04. Accessed on 2017-10-01. Available at https://titan.minpet.unibas.ch/minpet/theriak/prog170204/.

Kelley KK. 1960. Contributions to the Data in Theoretical Metallurgy XIII: High Temperature Heat Content, Heat Capacities and Entropy Data for the Elements and Inorganic Compounds. U. S. Bureau of Mines. (Bulletin 584). Available at https://www.worldcat.org/oclc/693388901.

Kitadai N. 2014. Thermodynamic prediction of glycine polymerization as a function of temperature and pH consistent with experimentally obtained results. Journal of Molecular Evolution 78(3-4): 171–187. doi: 10.1007/s00239-014-9616-1

Kitadai N. 2015. Energetics of amino acid synthesis in alkaline hydrothermal environments. Origins of Life and Evolution of Biospheres 45(4): 377–409. doi: 10.1007/s11084-015-9428-3

Kulik DA. 2006. Dual-thermodynamic estimation of stoichiometry and stability of solid solution end members in aqueous–solid solution systems. Chemical Geology 225(3): 189–212. doi: 10.1016/j.chemgeo.2005.08.014

Langmuir D, Mahoney J, Rowson J. 2006. Solubility products of amorphous ferric arsenate and crystalline scorodite (FeAsO4·2H2O) and their application to arsenic behavior in buried mine tailings. Geochimica et Cosmochimica Acta 70(12): 2942–2956. doi: 10.1016/j.gca.2006.03.006

LaRowe DE, Amend JP. 2016. The energetics of anabolism in natural settings. The ISME Journal 10(6): 1285–1295. doi: 10.1038/ismej.2015.227

LaRowe DE, Amend JP. 2019. The energetics of fermentation in natural settings. Geomicrobiology Journal 36(6): 492–505. doi: 10.1080/01490451.2019.1573278

LaRowe DE, Dick JM. 2012. Calculation of the standard molal thermodynamic properties of crystalline peptides. Geochimica et Cosmochimica Acta 80: 70–91. doi: 10.1016/j.gca.2011.11.041

LaRowe DE, Helgeson HC. 2006a. Biomolecules in hydrothermal systems: Calculation of the standard molal thermodynamic properties of nucleic-acid bases, nucleosides, and nucleotides at elevated temperatures and pressures. Geochimica et Cosmochimica Acta 70(18): 4680–4724. doi: 10.1016/j.gca.2006.04.010

LaRowe DE, Helgeson HC. 2006b. The energetics of metabolism in hydrothermal systems: Calculation of the standard molal thermodynamic properties of magnesium-complexed adenosine nucleotides and NAD and NADP at elevated temperatures and pressures. Thermochimica Acta 448(2): 82–106. doi: 10.1016/j.tca.2006.06.008

Lemke KH, Rosenbauer RJ, Bird DK. 2009. Peptide synthesis in early earth hydrothermal systems. Astrobiology 9(2): 141–146. doi: 10.1089/ast.2008.0166

Liu W, Borg SJ, Testemale D, Etschmann B, Hazemann J-L, Brugger J. 2011. Speciation and thermodynamic properties for cobalt chloride complexes in hydrothermal fluids at 35–440 °C and 600 bar: An in-situ XAS study. Geochimica et Cosmochimica Acta 75(5): 1227–1248. doi: 10.1016/j.gca.2010.12.002

Liu W, Etschmann B, Brugger J, Spiccia L, Foran G, McInnes B. 2006. UV–Vis spectrophotometric and XAFS studies of ferric chloride complexes in hyper-saline LiCl solutions at 25–90 °C. Chemical Geology 231(4): 326–349. doi: 10.1016/j.chemgeo.2006.02.005

Liu X, Xiao C. 2020. Wolframite solubility and precipitation in hydrothermal fluids: Insight from thermodynamic modeling. Ore Geology Reviews 117: 103289. doi: 10.1016/j.oregeorev.2019.103289

Liu X, Xiao C, Wang Y. 2021. The relative solubilities of wolframite and scheelite in hydrothermal fluids: Insights from thermodynamic modeling. Chemical Geology 584: 120488. doi: 10.1016/j.chemgeo.2021.120488

Lowe AR, Cox JS, Tremaine PR. 2017. Thermodynamics of aqueous adenine: Standard partial molar volumes and heat capacities of adenine, adeninium chloride, and sodium adeninate from T = 278.15 K to 393.15 K. Journal of Chemical Thermodynamics 112: 129–145. doi: 10.1016/j.jct.2017.04.005

Lyon WG, Westrum EF. 1974. Heat capacities of zinc tungstate and ferrous tungstate from 5 to 550 K. Journal of Chemical Thermodynamics 6(8): 763–780. doi: 10.1016/0021-9614(74)90141-4

Majzlan J, Grevel K-D, Navrotsky A. 2003a. Thermodynamics of Fe oxides: Part II. Enthalpies of formation and relative stability of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3). American Mineralogist 88(5-6): 855–859. doi: 10.2138/am-2003-5-614

Majzlan J, Lang BE, Stevens R, Navrotsky A, Woodfield BF, Boerio-Goates J. 2003b. Thermodynamics of Fe oxides: Part I. Entropy at standard temperature and pressure and heat capacity of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3). American Mineralogist 88(5-6): 846–854. doi: 10.2138/am-2003-5-613

Majzlan J, Navrotsky A, McCleskey RB, Alpers CN. 2006. Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5. European Journal of Mineralogy 18(2): 175–186. doi: 10.1127/0935-1221/2006/0018-0175

Majzlan J, Stevens R, Boerio-Goates J, Woodfield BF, Navrotsky A, Burns PC, Crawford MK, Amos TG. 2004. Thermodynamic properties, low-temperature heat-capacity anomalies, and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6. Physics and Chemistry of Minerals 31(8): 518–531. doi: 10.1007/s00269-004-0405-z

Marini L, Accornero M. 2007. Prediction of the thermodynamic properties of metal-arsenate and metal-arsenite aqueous complexes to high temperatures and pressures and some geological consequences. Environmental Geology 52(7): 1343–1363. doi: 10.1007/s00254-006-0578-5

Marini L, Accornero M. 2010. Prediction of the thermodynamic properties of metal-arsenate and metal-arsenite aqueous complexes to high temperatures and pressures and some geological consequences (vol 52, pg 1343, 2007). Environmental Earth Sciences 59(7): 1601–1606. doi: 10.1007/s12665-009-0369-x

McCollom TM, Shock EL. 1997. Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems. Geochimica et Cosmochimica Acta 61(20): 4375–4391. doi: 10.1016/S0016-7037(97)00241-X

Mercury L, Vieillard P, Tardy Y. 2001. Thermodynamics of ice polymorphs and ‘ice-like’ water in hydrates and hydroxides. Applied Geochemistry 16(2): 161–181. doi: 10.1016/S0883-2927(00)00025-1

Miron GD, Wagner T, Kulik DA, Heinrich CA. 2016. Internally consistent thermodynamic data for aqueous species in the system Na–K–Al–Si–O–H–Cl. Geochimica et Cosmochimica Acta 187: 41–78. doi: 10.1016/j.gca.2016.04.026

Miron GD, Wagner T, Kulik DA, Lothenbach B. 2017. An internally consistent thermodynamic dataset for aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl to 800 °C and 5 kbar. American Journal of Science 317(7): 755–806. doi: 10.2475/07.2017.01

Murphy WM, Shock EL. 1999. Environmental aqueous geochemistry of actinides. Reviews in Mineralogy and Geochemistry 38(1): 221–253.

Nordstrom DK, Archer DG. 2003. Arsenic thermodynamic data and environmental geochemistry. In: Welch AH; Stollenwerk KG, editors. Arsenic in Groundwater. New York: Springer. pp. 1–25. doi: 10.1007/0-306-47956-7_1

Noyes AA. 1907. The Electrical Conductivity of Aqueous Solutions: A Report. Carnegie Inst. of Wash. (Vol. 63).

OBIGT. 1997. Hydrogen-ion convention. OBIGT database in CHNOSZ.

OBIGT. 2006. Non-zero entropy of the electron based on the hydrogen-ion convention. OBIGT database in CHNOSZ.

Oelkers EH, Helgeson HC. 1988. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Dissociation constants for supercritical alkali metal halides at temperatures from 400 to 800°C and pressures from 500 to 4000 bars. Journal of Physical Chemistry 92(6): 1631–1639. doi: 10.1021/j100317a049

Oelkers EH, Helgeson HC. 1990. Triple-ion anions and polynuclear complexing in supercritical electrolyte solutions. Geochimica et Cosmochimica Acta 54(3): 727–738. doi: 10.1016/0016-7037(90)90368-U

Pankratz LB. 1970. Thermodynamic Data for Silver Chloride and Silver Bromide. U. S. Bureau of Mines. (Report of investigations; Vol. 7430). Available at https://www.worldcat.org/oclc/14154245.

Pankratz LB, King EG. 1970. High-Temperature Enthalpies and Entropies of Chalcopyrite and Bornite. U. S. Bureau of Mines. (Report of investigations; Vol. 7435). Available at https://hdl.handle.net/2027/mdp.39015078533158.

Pankratz LB, Mah AD, Watson SW. 1987. Thermodynamic Properties of Sulfides. United States Department of the Interior, Bureau of Mines. (Bulletin; Vol. 689). Available at https://www.worldcat.org/oclc/16131757.

Parker VB, Khodakovskii IL. 1995. Thermodynamic properties of the aqueous ions (2+ and 3+) of iron and the key compounds of iron. Journal of Physical and Chemical Reference Data 24(5): 1699–1745. doi: 10.1063/1.555964

Perfetti E, Pokrovski GS, Ballerat-Busserolles K, Majer V, Gilbert F. 2008. Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 °C and 300 bar, and revised thermodynamic properties of As(OH)3°(aq), AsO(OH)3°(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72(3): 713–731. doi: 10.1016/j.gca.2007.11.017

Plummer LN, Busenberg E. 1982. The solubilities of calcite, aragonite and vaterite in CO2-H2O solutions between 0 and 90°C, and an evaluation of the aqueous model for the system CaCO3-CO2-H2O. Geochimica et Cosmochimica Acta 46(6): 1011–1040. doi: 10.1016/0016-7037(82)90056-4

Plyasunov AV, Shock EL. 2001. Correlation strategy for determining the parameters of the revised Helgeson-Kirkham-Flowers model for aqueous nonelectrolytes. Geochimica et Cosmochimica Acta 65(21): 3879–3900. doi: 10.1016/S0016-7037(01)00678-0

Pokrovski GS, Akinfiev NN, Borisova AY, Zotov AV, Kouzmanov K. 2014. Gold speciation and transport in geological fluids: Insights from experiments and physical-chemical modelling. Geological Society, London, Special Publications 402(1): 9–70. doi: 10.1144/SP402.4

Pokrovski GS, Dubessy J. 2015. Stability and abundance of the trisulfur radical ion in hydrothermal fluids. Earth and Planetary Science Letters 411: 298–309. doi: 10.1016/j.epsl.2014.11.035

Pokrovskii VA, Helgeson HC. 1995. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system Al2O3-H2O-NaCl. American Journal of Science 295(10): 1255–1342. doi: 10.2475/ajs.295.10.1255

Pokrovskii VA, Helgeson HC. 1997. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system Al2O3-H2O-KOH. Chemical Geology 137(3-4): 221–242. doi: 10.1016/S0009-2541(96)00167-2

Polya DA. 1990. Pressure-dependence of wolframite solubility for hydrothermal vein formation. Trans Inst Min Metall, Sect B 99: B120–B124.

Prapaipong P, Shock EL, Koretsky CM. 1999. Metal-organic complexes in geochemical processes: Temperature dependence of the standard thermodynamic properties of aqueous complexes between metal cations and dicarboxylate ligands. Geochimica et Cosmochimica Acta 63(17): 2547–2577. doi: 10.1016/S0016-7037(99)00146-5

Puigdomenech I, Rard JA, Plyasunov AV, Grenthe I. 1997. Temperature corrections to thermodynamic data and enthalpy calculations. In: Grenthe I; Puigdomenech I, editors. Modelling in Aquatic Chemistry. OECD Nuclear Energy Data Bank. pp. 427–493.

Reardon EJ, Armstrong DK. 1987. Celestite (SrSO4(s)) solubility in water, seawater and NaCl solution. Geochimica et Cosmochimica Acta 51(1): 63–72. doi: 10.1016/0016-7037(87)90007-X

Richard L. 2001. Calculation of the standard molal thermodynamic properties as a function of temperature and pressure of some geochemically important organic sulfur compounds. Geochimica et Cosmochimica Acta 65(21): 3827–3877. doi: 10.1016/S0016-7037(01)00761-X

Richard L. 2008. Personal communication.

Richard L, Gaona X. 2011. Thermodynamic properties of organic iodine compounds. Geochimica et Cosmochimica Acta 75(22): 7304–7350. doi: 10.1016/j.gca.2011.07.030

Richard L, Helgeson HC. 1998. Calculation of the thermodynamic properties at elevated temperatures and pressures of saturated and aromatic high molecular weight solid and liquid hydrocarbons in kerogen, bitumen, petroleum, and other organic matter of biogeochemical interest. Geochimica et Cosmochimica Acta 62(23-24): 3591–3636. doi: 10.1016/S0016-7037(97)00345-1

Robie RA, Hemingway BS. 1995. Thermodynamic Properties of Minerals and Related Substances at 298.15 K and 1 Bar (105 Pascals) Pressure and at Higher Temperatures. Washington, D.C.: U.S. Geological Survey. (Bulletin 2131). doi: 10.3133/b2131

Robie RA, Hemingway BS, Fisher JR. 1978. Thermodynamic Properties of Minerals and Related Substances at 298.15 K and 1 Bar (105 Pascals) Pressure and at Higher Temperatures. U. S. Geological Surv. (Bulletin 1452). doi: 10.3133/b1452

Ruaya JR, Seward TM. 1987. The ion-pair constant and other thermodynamic properties of HCl up to 350°C. Geochimica et Cosmochimica Acta 51(1): 121–130. doi: 10.1016/0016-7037(87)90013-5

Saccocia PJ, Seyfried WE. 1993. A resolution of discrepant thermodynamic properties for chamosite retrieved from experimental and empirical techniques. American Mineralogist 78(5-6): 607–611.

Sassani DC, Shock EL. 1998. Solubility and transport of platinum-group elements in supercritical fluids: Summary and estimates of thermodynamic properties for ruthenium, rhodium, palladium, and platinum solids, aqueous ions, and complexes to 1000°C and 5 kbar. Geochimica et Cosmochimica Acta 62(15): 2643–2671. doi: 10.1016/S0016-7037(98)00049-0

Schulte M. 2010. Organic sulfides in hydrothermal solution: Standard partial molal properties and role in organic geochemistry of hydrothermal environments. Aquatic Geochemistry 16(4): 621–637. doi: 10.1007/s10498-010-9102-3

Schulte MD, Rogers KL. 2004. Thiols in hydrothermal solution: Standard partial molal properties and their role in the organic geochemistry of hydrothermal environments. Geochimica et Cosmochimica Acta 68(5): 1087–1097. doi: 10.1016/j.gca.2003.06.001

Schulte MD, Shock EL. 1993. Aldehydes in hydrothermal solution: Standard partial molal thermodynamic properties and relative stabilities at high temperatures and pressures. Geochimica et Cosmochimica Acta 57(16): 3835–3846. doi: 10.1016/0016-7037(93)90337-V

Schulte MD, Shock EL, Wood RH. 2001. The temperature dependence of the standard-state thermodynamic properties of aqueous nonelectrolytes. Geochimica et Cosmochimica Acta 65(21): 3919–3930. doi: 10.1016/S0016-7037(01)00717-7

Senoh H, Ueda M, Furukawa N, Inoue H, Iwakura C. 1998. Theoretical evaluation for thermodynamic stability of constituents of Mm-based hydrogen storage alloy in 6 M KOH solution at relatively high temperatures. Journal of Alloys and Compounds 280(1): 114–124. doi: 10.1016/S0925-8388(98)00739-7

Sharygin AV, Grafton BK, Xiao C, Wood RH, Balashov VN. 2006. Dissociation constants and speciation in aqueous Li2SO4 and K2SO4 from measurements of electrical conductance to 673K and 29MPa. Geochimica et Cosmochimica Acta 70(20): 5169–5182. doi: 10.1016/j.gca.2006.07.034

Shock EL. 1992. Stability of peptides in high-temperature aqueous solutions. Geochimica et Cosmochimica Acta 56(9): 3481–3491. doi: 10.1016/0016-7037(92)90392-V

Shock EL. 1993. Hydrothermal dehydration of aqueous organic compounds. Geochimica et Cosmochimica Acta 57(14): 3341–3349. doi: 10.1016/0016-7037(93)90542-5

Shock EL. 1995. Organic acids in hydrothermal solutions: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures. American Journal of Science 295(5): 496–580. doi: 10.2475/ajs.295.5.496

Shock EL. 2009. Minerals as energy sources for microorganisms. Economic Geology 104(8): 1235–1248. doi: 10.2113/gsecongeo.104.8.1235

Shock EL, Helgeson HC. 1988. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Correlation algorithms for ionic species and equation of state predictions to 5 kb and 1000°C. Geochimica et Cosmochimica Acta 52(8): 2009–2036. doi: 10.1016/0016-7037(88)90181-0

Shock EL, Helgeson HC. 1990. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of organic species. Geochimica et Cosmochimica Acta 54(4): 915–945. doi: 10.1016/0016-7037(90)90429-O

Shock EL, Helgeson HC, Sverjensky DA. 1989. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of inorganic neutral species. Geochimica et Cosmochimica Acta 53(9): 2157–2183. doi: 10.1016/0016-7037(89)90341-4

Shock EL, Koretsky CM. 1993. Metal-organic complexes in geochemical processes: Calculation of standard partial molal thermodynamic properties of aqueous acetate complexes at high pressures and temperatures. Geochimica et Cosmochimica Acta 57(20): 4899–4922. doi: 10.1016/0016-7037(93)90128-J

Shock EL, Koretsky CM. 1995. Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures. Geochimica et Cosmochimica Acta 59(8): 1497–1532. doi: 10.1016/0016-7037(95)00058-8

Shock EL, McKinnon WB. 1993. Hydrothermal processing of cometary volatiles—Applications to Triton. Icarus 106(2): 464–477. doi: 10.1006/icar.1993.1185

Shock EL, Sassani DC, Betz H. 1997a. Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures. Geochimica et Cosmochimica Acta 61(20): 4245–4266. doi: 10.1016/S0016-7037(97)00240-8

Shock EL, Sassani DC, Willis M, Sverjensky DA. 1997b. Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochimica et Cosmochimica Acta 61(5): 907–950. doi: 10.1016/S0016-7037(96)00339-0

Shvedov D, Tremaine PR. 1997. Thermodynamic properties of aqueous dimethylamine and dimethylammonium chloride at temperatures from 283 K to 523 K: Apparent molar volumes, heat capacities, and temperature dependence of ionization. Journal of Solution Chemistry 26(12): 1113–1143. doi: 10.1023/A:1022977006327

Siebert RM, Hostetler PB. 1977. The stability of the magnesium bicarbonate ion pair from 10° to 90°C. American Journal of Science 277(6): 697–715. doi: 10.2475/ajs.277.6.697

slop07.dat. 2007. Sequential-access thermodynamic datafile used by PROGRAM supcrt92. Last updated on 2008-04-17. Accessed on 2019-04-08. doi: 10.5281/zenodo.2630820

slop16.dat. 2016. Sequential-access thermodynamic datafile used by PROGRAM supcrt92. Last updated on 2019-03-12. Accessed on 2019-04-08. doi: 10.5281/zenodo.2630820

slop98.dat. 1998. Sequential-access thermodynamic datafile used by PROGRAM supcrt92. Last updated on 1998-08-20. Accessed on 2019-04-08. doi: 10.5281/zenodo.2630820

sprons92.dat. 1992. S[equential-access] pro[perties of] n[atural] s[ubstances].dat; datafile used by PROGRAM supcrt91. Included with the SUPCRT92 package (Johnson et al., 1992). Last updated on 1991-02-15.

St Clair B, Pottenger J, Debes R, Hanselmann K, Shock EL. 2019. Distinguishing biotic and abiotic iron oxidation at low temperatures. ACS Earth and Space Chemistry 3(6): 905–921. doi: 10.1021/acsearthspacechem.9b00016

Stefánsson A. 2001. Dissolution of primary minerals of basalt in natural waters. I. Calculation of mineral solubilities from 0°C to 350°C. Chemical Geology 172: 225–250. doi: 10.1016/S0009-2541(00)00263-1

Stefánsson A, Bénézeth P, Schott J. 2013. Carbonic acid ionization and the stability of sodium bicarbonate and carbonate ion pairs to 200°C – A potentiometric and spectrophotometric study. Geochimica et Cosmochimica Acta 120(Supplement C): 600–611. doi: 10.1016/j.gca.2013.04.023

Stefánsson A, Bénézeth P, Schott J. 2014. Potentiometric and spectrophotometric study of the stability of magnesium carbonate and bicarbonate ion pairs to 150°C and aqueous inorganic carbon speciation and magnesite solubility. Geochimica et Cosmochimica Acta 138(Supplement C): 21–31. doi: 10.1016/j.gca.2014.04.008

Stoffregen RE, Alpers CN, Jambor JL. 2000. Alunite-jarosite crystallography, thermodynamics, and geochronology. In: Sulfate Minerals: Crystallography, Geochemistry and Environmental Significance. Mineralogical Society of America. pp. 453–479. doi: 10.2138/rmg.2000.40.9

Sverjensky DA, Harrison B, Azzolini D. 2014. Water in the deep Earth: The dielectric constant and the solubilities of quartz and corundum to 60 kb and 1,200 °C. Geochimica et Cosmochimica Acta 129: 125–145. doi: 10.1016/j.gca.2013.12.019

Sverjensky DA, Hemley JJ, D’Angelo WM. 1991. Thermodynamic assessment of hydrothermal alkali feldspar-mica-aluminosilicate equilibria. Geochimica et Cosmochimica Acta 55(4): 989–1004. doi: 10.1016/0016-7037(91)90157-Z

Sverjensky DA, Shock EL, Helgeson HC. 1997. Prediction of the thermodynamic properties of aqueous metal complexes to 1000°C and 5 kb. Geochimica et Cosmochimica Acta 61(7): 1359–1412. doi: 10.1016/S0016-7037(97)00009-4

Tagirov BR, Baranova NN, Bychkova YV. 2015. Thermodynamic properties of platinum chloride complexes in aqueous solutions: Derivation of consistent parameters from literature data and experiments on Pt(cr) solubility at 400–475°C and 1 kbar. Geochemistry International 53(4): 327–340. doi: 10.1134/S0016702915040084

Tagirov BR, Baranova NN, Zotov AV, Akinfiev NN, Polotnyanko NA, Shikina ND, Koroleva LA, Shvarov YV, Bastrakov EN. 2013. The speciation and transport of palladium in hydrothermal fluids: Experimental modeling and thermodynamic constraints. Geochimica et Cosmochimica Acta 117: 348–373. doi: 10.1016/j.gca.2013.03.047

Tagirov BR, Diakonov II, Devina OA, Zotov AV. 2000. Standard ferric–ferrous potential and stability of FeCl2+ to 90°C. Thermodynamic properties of Fe(aq)3+ and ferric-chloride species. Chemical Geology 162(3): 193–219. doi: 10.1016/S0009-2541(99)00150-3

Tagirov BR, Zotov AV, Akinfiev NN. 1997. Experimental study of dissociation of HCl from 350 to 500°C and from 500 to 2500 bars: Thermodynamic properties of HCl°(aq). Geochimica et Cosmochimica Acta 61(20): 4267–4280. doi: 10.1016/S0016-7037(97)00274-3

Tagirov B, Schott J. 2001. Aluminum speciation in crustal fluids revisited. Geochimica et Cosmochimica Acta 65(21): 3965–3992. doi: 10.1016/S0016-7037(01)00705-0

Tanger JC IV, Helgeson HC. 1988. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Revised equations of state for the standard partial molal properties of ions and electrolytes. American Journal of Science 288(1): 19–98. doi: 10.2475/ajs.288.1.19

Tardy Y, Schaul R, Duplay J. 1997. Domaines de stabilité thermodynamiques des humus, de la microflore et des plantes. Comptes Rendus de l’Academie des Sciences, Serie IIa: Sciences de la Terre et des Planetes 324(12): 969–976. doi: 10.1016/S1251-8050(97)83981-X

Tutolo BM, Kong X-Z, Seyfried J William E., Saar MO. 2014. Internal consistency in aqueous geochemical data revisited: Applications to the aluminum system. Geochimica et Cosmochimica Acta 133: 216–234. doi: 10.1016/j.gca.2014.02.036

Vidal O, Goffé B, Theye T. 1992. Experimental study of the stability of sudoite and magnesiocarpholite and calculation of a new petrogenetic grid for the system FeO–MgO–Al2O3–SiO2–H2O. Journal of Metamorphic Geology 10(5): 603–614. doi: 10.1111/j.1525-1314.1992.tb00109.x

Vidal O, Parra T, Trotet F. 2001. A thermodynamic model for Fe-Mg aluminous chlorite using data from phase equilibrium experiments and natural pelitic assemblages in the 100° to 600°C, 1 to 25 kb range. American Journal of Science 301(6): 557–592. doi: 10.2475/ajs.301.6.557

Vidal O, Parra T, Viellard P. 2005. Thermodynamic properties of the Tschermak solid solution in Fe-chlorite: Application to natural examples and possible role of oxidation. American Mineralogist 90(2-3): 347–358. doi: 10.2138/am.2005.1554

von der Heyden BP, Dick J, Rosenfels RC, Carlton L, Lilova K, Navrotsky A, Subramani T, Woodfield BF, Gibson A. 2024. Growth and stability of stratiform carrollite (CuCo2S4) in the Tenke-Fungurume ore district, Central African Copperbelt. The Canadian Journal of Mineralogy and Petrology 62(1): 77–93. doi: 10.3749/2300028

Wagman DD, Evans WH, Parker VB, Schumm RH, Halow I, Bailey SM, Churney KL, Nuttall RL. 1982. The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units. Journal of Physical and Chemical Reference Data 11(Suppl. 2): 1–392. Available at https://srd.nist.gov/JPCRD/jpcrdS2Vol11.pdf.

Wagner W, Pruß A. 2002. The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use. Journal of Physical and Chemical Reference Data 31(2): 387–535. doi: 10.1063/1.1461829

Williams-Jones AE, Vasyukova OV. 2022. Constraints on the genesis of cobalt deposits: Part I. Theoretical considerations. Economic Geology 117(3): 513–528. doi: 10.5382/econgeo.4895

Wood SA, Samson IM. 2000. The hydrothermal geochemistry of tungsten in granitoid environments: I. Relative solubilities of ferberite and scheelite as a function of T, P, pH, and mNaCl. Economic Geology 95(1): 143–182. doi: 10.2113/gsecongeo.95.1.143

Yang C, Inoue T, Yamada A, Kikegawa T, Ando J-i. 2014. Equation of state and phase transition of antigorite under high pressure and high temperature. Physics of the Earth and Planetary Interiors 228(Supplement C): 56–62. doi: 10.1016/j.pepi.2013.07.008

Zhu C, Sverjensky DA. 1992. F-Cl-OH partitioning between biotite and apatite. Geochimica et Cosmochimica Acta 56(9): 3435–3467. doi: 10.1016/0016-7037(92)90390-5

Zhu Y, Zhang X, Xie Q, Chen Y, Wang D, Liang Y, Lu J. 2005. Solubility and stability of barium arsenate and barium hydrogen arsenate at 25 °C. Journal of Hazardous Materials 120(1): 37–44. doi: 10.1016/j.jhazmat.2004.12.025

Ziemer SP, Woolley EM. 2007. Thermodynamics of the first and second proton dissociations from aqueous l-aspartic acid and l-glutamic acid at temperatures from (278.15 to 393.15) K and at the pressure 0.35 MPa: Apparent molar heat capacities and apparent molar volumes of zwitterionic, protonated cationic, and deprotonated anionic forms at molalities from (0.002 to 1.0) mol · kg−1. Journal of Chemical Thermodynamics 39(4): 645–666. doi: 10.1016/j.jct.2006.08.008

Zimmer K, Zhang Y, Lu P, Chen Y, Zhang G, Dalkilic M, Zhu C. 2016. SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92. Computers & Geosciences 90: 97–111. doi: 10.1016/j.cageo.2016.02.013