References for thermodynamic data in CHNOSZ

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Column 'number' gives the number of times each reference appears in thermo$obigt.

See also the vignette Thermodynamic data in CHNOSZ.

number key author year citation note
88 SLOP98.10 E. L. Shock et al. 1998 slop98.dat computer data file "Corrected values based on data from @HSS95 "
6 SLOP98.11 E. L. Shock et al. 1998 slop98.dat computer data file "Data and parameters as used by @MS97. "
32 SLOP15.1 E. L. Shock et al. 2015 slop15.dat computer data file "Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements."
55 SLOP15.6 E. L. Shock et al. 2015 slop15.dat computer data file "Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements."
1 SPRONS92.3 H. C. Helgeson et al. 1992 sprons92.dat computer data file "Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the @HGK84 equation of state to temperatures < the saturation temperature (99.632 C)."
6 SLOP98.8 E. L. Shock et al. 1998 slop98.dat computer data file "These data were used in @SK95, but were not tabulated in the paper."
30 LD12 D. E. LaRowe and J. M. Dick 2012 Geochim. Cosmochim. Acta 80, 70-91 4-hydroxyproline, 5-hydroxylysine, 4 dipeptides, and sidechain and backbone groups in proteins
10 SSW01 M. D. Schulte, E. L. Shock and R. H. Wood 2001 Geochim. Cosmochim. Acta 65, 3919-3930 AsH3, CF4, CH3F, Cl2, ClO2, N2O, NF3, NO, PH3, and SF6
1 CHNOSZ.5 J. M. Dick 2017 CHNOSZ package documentation AuCl4- renamed to AuCl4-3
3 SM93 E. L. Shock and W. B. McKinnon 1993 Icarus 106, 464-477 CO, HCN, urea
24 SPRONS92.2 H. C. Helgeson et al. 1992 sprons92.dat computer data file Ca-bearing minerals; "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "
72 CHNOSZ.1 J. M. Dick 2017 CHNOSZ package documentation GHS (Tr) of the phase that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the phases that are stable at higher temperatures.
20 DLH06.2 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 Biogeosciences 3, 311-336 Gly-X-Gly tripeptides
1 CHNOSZ.8 J. M. Dick 2017 CHNOSZ package documentation Incorrect values of HKF a1--a4 parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here.
41 LH06b D. E. LaRowe and H. C. Helgeson 2006 Thermochim. Acta 448, 82-106 Mg-complexed adenosine nucleotides (ATP), NAD, and NADP
1 WEP+82.2 D. D. Wagman, W. H. Evans et al. 1982 J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392 MgSO4
3 MS97 T. M. McCollom and E. L. Shock 1997 Geochim. Cosmochim. Acta 61, 4375-4391 MgSO4, NaSO4-, and HCl
2 AS01 J. P. Amend and E. L. Shock 2001 FEMS Microbiol. Rev. 25, 175-243 NO and N2O
1 SS98a.2 D. C. Sassani and E. L. Shock 1998 Geochim. Cosmochim. Acta 62, 2643-2671 Rh+3
5 JH85 K. J. Jackson and H. C. Helgeson 1985 Econ. Geol. 80, 1365-1378 Sn minerals
1 SLOP15.2 E. L. Shock et al. 2015 slop15.dat computer data file 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 @SSH97."
38 MS99 W. M. Murphy and E. L. Shock 1999 Rev. Mineral. Geochem. 38, 221-253 actinides
2 SLOP15.4 E. L. Shock et al. 2015 slop15.dat computer data file 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 @Sho95."
2 CHNOSZ.2 J. M. Dick 2017 CHNOSZ package documentation alanate and glycinate: GHS as used by @DLH06
54 SK95.1 E. L. Shock and C. M. Koretsky 1995 Geochim. Cosmochim. Acta 59, 1497-1532 alanate, glycinate and their complexes not included in later slop files.
10 SS93 M. D. Schulte and E. L. Shock 1993 Geochim. Cosmochim. Acta 57, 3835-3846 aldehydes
12 SR04 M. D. Schulte and K. L. Rogers 2004 Geochim. Cosmochim. Acta 68, 1087-1097 alkane thiols
17 Ric08 L. Richard 2008 personal communication alkenes
10 DSM+97 J. D. Dale, E. L. Shock et al. 1997 Geochim. Cosmochim. Acta 61, 4017-4024 alkylphenols
40 DLH06 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 Biogeosciences 3, 311-336 amino acid, protein, and organic groups
20 HOKR98.1 H. C. Helgeson, C. E. Owens et al. 1998 Geochim. Cosmochim. Acta 62, 985-1081 amino acids
29 AH97b J. P. Amend and H. C. Helgeson 1997 J. Chem. Soc., Faraday Trans. 93, 1927-1941 amino acids GHS
30 DLH06.1 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 Biogeosciences 3, 311-336 amino acids HKF parameters
11 PS01 A. V. Plyasunov and E. L. Shock 2001 Geochim. Cosmochim. Acta 65, 3879-3900 aqueous nonelectrolytes
2 PB82 L. N. Plummer and E. Busenberg 1982 Geochim. Cosmochim. Acta 46, 1011-1040 aragonite and calcite
2 PK70 L. B. Pankratz and E. G. King 1970 U. S. Bureau of Mines Report of Investigations 7435 bornite and chalcopyrite
10 AP01 J. P. Amend and A. V. Plyasunov 2001 Geochim. Cosmochim. Acta 65, 3901-3917 carbohydrates
2 Sho93.1 E. L. Shock 1993 Geochim. Cosmochim. Acta 57, 3341-3349 carbon monoxide and ethylene
77 Sho95 E. L. Shock 1995 Am. J. Sci. 295, 496-580 carboxylic acids
4 CHNOSZ.7 J. M. Dick 2017 CHNOSZ package documentation charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99
1 Pan70 L. B. Pankratz 1970 U. S. Bureau of Mines Report of Investigations 7430 chlorargyrite
3 RHF79 R. A. Robie, B. S. Hemingway and J. R. Fisher 1979 U. S. Geological Survey Bull. 1452 chlorargyrite, rutile, and titanite
6 HS99 J. R. Haas and E. L. Shock 1998 Geochim. Cosmochim. Acta 63, 3429-3441 chloroethylene species
4 LH06a.1 D. E. LaRowe and H. C. Helgeson 2006 Geochim. Cosmochim. Acta 70, 4680-4724 citric acid and citrate
24 CS16 P. A. Canovas III and E. L. Shock 2016 Geochim. Cosmochim. Acta 195, 293-322 citric acid cycle metabolites
4 CS16.1 P. A. Canovas III and E. L. Shock 2016 Geochim. Cosmochim. Acta 195, 293-322 citric acid species HKF a1--a4 parameters
249 HSS95 J. R. Haas, E. L. Shock and D. C. Sassani 1995 Geochim. Cosmochim. Acta 59, 4329-4350 complexes of rare earth elements
3 MNM+06 J. Majzlan, A. Navrotsky et al. 2006 Eur. J. Mineral. 18, 175-186 coquimbite, ferricopiapite, and rhomboclase
1 SLOP07.1 E. L. Shock et al. 2007 slop07.dat computer data file corrected charge of Pu(Oxal)+2
52 MA10 L. Marini and M. Accornero 2010 Environ. Earth Sci. 59, 1601-1606 corrected values
1 SLOP98.2 E. L. Shock et al. 1998 slop98.dat computer data file daphnite; "Gf and Hf from @SS93a TMM"
4 RHF79.1 R. A. Robie, B. S. Hemingway and J. R. Fisher 1979 U. S. Geological Survey Bull. 1452 dickite, fluorphlogopite, halloysite, and pyrope
4 Sho92 E. L. Shock 1992 Geochim. Cosmochim. Acta 56, 3481-3491 diglycine, alanylglycine, leucylglycine, and diketopiperazine
6 DSM+97.2 J. D. Dale, E. L. Shock et al. 1997 Geochim. Cosmochim. Acta 61, 4017-4024 dimethylphenol isomers
4 CHNOSZ.6 J. M. Dick 2017 CHNOSZ package documentation dipeptides not included in slop files after slop98.dat
2 Sho93 E. L. Shock 1993 Geochim. Cosmochim. Acta 57, 3341-3349 ethylacetate and acetamide
2 Hel85 H. C. Helgeson 1985 Am. J. Sci. 285, 845-855 ferrosilite and siderite
1 SLOP15.3 E. L. Shock et al. 2015 slop15.dat computer data file 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 @SS93."
15 Kel60 K. K. Kelley 1960 U. S. Bureau of Mines Bull. 584 gases Cp
17 WEP+82 D. D. Wagman, W. H. Evans et al. 1982 J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392 gases GHS
4 Dic07 J. M. Dick 2007 Ph.D. Dissertation, Univ. of California glutathione, cystine, and cystine sidechain
3 MLS+03 J. Majzlan, B. E. Lang et al. 2003 Am. Mineral. 88, 846-854 goethite, lepidocrocite, and maghemite Cp
3 MGN03 J. Majzlan, K.-D. Grevel and A. Navrotsky 2003 Am. Mineral. 88, 855-859 goethite, lepidocrocite, and maghemite GHS
1 Kel60.3 K. K. Kelley 1960 U. S. Bureau of Mines Bull. 584 gypsum Cp
1 RH95 R. A. Robie and B. S. Hemingway 1995 U. S. Geological Survey Bull. 2131 gypsum GHS
3 SLOP15.7 E. L. Shock et al. 2015 slop15.dat computer data file heptanol, hexanol, and octanol: "Minor differences in Gibbs energy, entropy, omega, a1, a2, a3, a4 and c1 values compared to @SH90."
10 SLOP07.2 E. L. Shock et al. 2007 slop07.dat computer data file high-temperature HKF parameters from @AP01
5 TSD97 Y. Tardy, R. Schaul, J. Duplay 1997 C. R. Acad. Sci. Paris 324, 969-976 humic acid, microflora, and plants
1 MSB+04 J. Majzlan, R. Stevens et al. 2004 Phys. Chem. Mineral. 31, 518-531 hydronium jarosite
8 MVT01 L. Mercury, P. Vieillard. and Y. Tardy 2001 Appl. Geochem. 16, 161-181 ice polymorphs
252 SSWS97 E. L. Shock, D. C. Sassani et al. 1997 Geochim. Cosmochim. Acta 61, 907-950 inorganic ions and hydroxide complexes
14 SHS89 E. L. Shock, H. C. Helgeson and D. A. Sverjensky 1989 Geochim. Cosmochim. Acta 53, 2157-2183 inorganic neutral species
59 SH88 E. L. Shock and H. C. Helgeson 1988 Geochim. Cosmochim. Acta 52, 2009-2036 ionic species
4 RHF79.2 R. A. Robie, B. S. Hemingway and J. R. Fisher 1979 U. S. Geological Survey Bull. 1452 iron
1 Kel60.2 K. K. Kelley 1960 U. S. Bureau of Mines Bull. 584 iron Cp
3 SAJ00 R. E. Stoffregen, C. N. Alpers and J. L. Jambor 2000 Rev. Mineral. Geochem. 40, 453-479 jarosite, natroalunite, and natrojarosite
5 HRMNS09 H. C. Helgeson, L. Richard et al. 2009 Geochim. Cosmochim. Acta 73, 594-695 kerogens
4 GM09 K.-D. Grevel and J. Majzlan 2009 Geochim. Cosmochim. Acta 73, 6805 - 6815 kieserite, starkeyite, hexahydrite, and epsomite
1 Kel60.1 K. K. Kelley 1960 U. S. Bureau of Mines Bull. 584 larnite Cp
1 HDNB78.1 H. C. Helgeson, J. M. Delany et al. 1978 Am. J. Sci. 278A, 1-229 litharge S, V, and Cp parameters
1 WEP+82.1 D. D. Wagman, W. H. Evans et al. 1982 J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392 manganosite
1 PK95 V. B. Parker and I. L. Khodakovskii 1995 J. Phys. Chem. Ref. Data 24, 1699-1745 melanterite
108 SSH97 D. A. Sverjensky, E. L. Shock and H. C. Helgeson 1997 Geochim. Cosmochim. Acta 61, 1359-1412 metal complexes
113 SK93 E. L. Shock and C. M. Koretsky 1993 Geochim. Cosmochim. Acta 57, 4899-4922 metal-acetate complexes
52 CHNOSZ.3 J. M. Dick 2017 CHNOSZ package documentation metal-amino acid complexes: GHS were recalculated by adding the differences between values from @AH97b and @DLH06 for alanate or glycinate to the properties of the complexes reported by @SK95.
52 MA07 L. Marini and M. Accornero 2007 Environ. Geol. 52, 1343-1363 metal-arsenate and metal-arsenite complexes
45 AML10 M. Accornero, L. Marini and M. Lelli 2010 Appl. Geochem. 25, 242-260 metal-chromate complexes
162 PSK99 P. Prapaipong, E. L. Shock and C. M. Koretsky 1999 Geochim. Cosmochim. Acta 63, 2547-2577 metal-dicarboxylate complexes
226 SK95 E. L. Shock and C. M. Koretsky 1995 Geochim. Cosmochim. Acta 59, 1497-1532 metal-organic acid complexes
1 LD12.2 D. E. LaRowe and J. M. Dick 2012 Geochim. Cosmochim. Acta 80, 70-91 methionine GHS
1 LD12.3 D. E. LaRowe and J. M. Dick 2012 Geochim. Cosmochim. Acta 80, 70-91 methionine sidechain GHS
2 HPT06 B. Hawrylak, R. Palepu and P. R. Tremaine 2006 J. Chem. Thermodynamics 38, 988-1007 methyldiethanolamine and methyldiethanolammonium chloride HKF parameters
235 HDNB78 H. C. Helgeson, J. M. Delany et al. 1978 Am. J. Sci. 278A, 1-229 minerals and phase transitions
1 SLOP15.5 E. L. Shock et al. 2015 slop15.dat computer data file 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 @Sho95."
157 LH06a D. E. LaRowe and H. C. Helgeson 2006 Geochim. Cosmochim. Acta 70, 4680-4724 nucleic-acid bases, nucleosides, and nucleotides
81 RG11 L. Richard and X. Gaona 2011 Geochim. Cosmochim. Acta 75, 7304-7350 organic iodine compounds
398 HOKR98 H. C. Helgeson, C. E. Owens et al. 1998 Geochim. Cosmochim. Acta 62, 985-1081 organic molecules and groups
542 RH98 L. Richard and H. C. Helgeson 1998 Geochim. Cosmochim. Acta 62, 3591-3636 organic molecules and groups
47 SH90 E. L. Shock and H. C. Helgeson 1990 Geochim. Cosmochim. Acta 54, 915-945 organic species
7 Sch10 M. Schulte 2010 Aquat. Geochem. 16, 621-637 organic sulfides
137 Ric01 L. Richard 2001 Geochim. Cosmochim. Acta 65, 3827-3877 organic sulfur compounds
6 DEH+13 J. M. Dick, K. A. Evans et al. 2013 Geochim. Cosmochim. Acta 122, 247-266 phenanthrene and methylphenanthrene isomers
4 DSM+97.1 J. D. Dale, E. L. Shock et al. 1997 Geochim. Cosmochim. Acta 61, 4017-4024 phenol, and cresol isomers
61 SS98a D. C. Sassani and E. L. Shock 1998 Geochim. Cosmochim. Acta 62, 2643-2671 platinum-group ions and complexes
15 SS98a.1 D. C. Sassani and E. L. Shock 1998 Geochim. Cosmochim. Acta 62, 2643-2671 platinum-group solids
1 CHNOSZ.4 J. M. Dick 2017 CHNOSZ package documentation pseudo-H4SiO4
2 LH06b.1 D. E. LaRowe and H. C. Helgeson 2006 Thermochim. Acta 448, 82-106 pyridine and piperidine
1 BH83 T. S. Bowers and H. C. Helgeson 1983 Geochim. Cosmochim. Acta 47, 1247-1275 rutile
3 AS01.1 J. P. Amend and E. L. Shock 2001 FEMS Microbiol. Rev. 25, 175-243 selenium and molybdenite
1 Joh92a J. W. Johnson 1992 personal communication steam, Cp represented by the Maier-Kelley equation
3 MS97.1 T. M. McCollom and E. L. Shock 1997 Geochim. Cosmochim. Acta 61, 4375-4391 sulfur
1 SPRONS92.1 H. C. Helgeson et al. 1992 sprons92.dat computer data file titanite: @BH83 + "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "
4 LD12.1 D. E. LaRowe and J. M. Dick 2012 Geochim. Cosmochim. Acta 80, 70-91 updated and corrected parameters for cysteine, glycine, leucine, and methionine
1 SSB97.1 E. L. Shock, D. C. Sassani and H. Betz 1997 Geochim. Cosmochim. Acta 61, 4245-4266 uraninite
15 SSB97 E. L. Shock, D. C. Sassani and H. Betz 1997 Geochim. Cosmochim. Acta 61, 4245-4266 uranium species
2 SSWS97.1 E. L. Shock, D. C. Sassani et al. 1997 Geochim. Cosmochim. Acta 61, 907-950 zincite and litharge
1 SLOP98.1 E. L. Shock et al. 1998 slop98.dat computer data file zincite and litharge; "These data were used in @SSWS97, but were not tabulated in the paper."