Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].
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Sulfanyl |
Formula: SH (g) |
CAS RN: 13940-21-1 |
ATcT ID: 13940-21-1*0 |
SMILES: [SH] |
InChI: InChI=1S/HS/h1H |
InChIKey: PXQLVRUNWNTZOS-UHFFFAOYSA-N |
Hills Formula: H1S1 |
2D Image: |
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Aliases: SH; Sulfanyl; Mercapto; Mercapto radical; Thiohydroxyl; Sulfhydryl; Sulfide radical; Hydrogen monosulfide; Monohydrogen sulfide; Monohydrogen monosulfide; Hydrogen sulfide; Sulfur monohydride; Sulfur hydride; Hydrosulfur |
Relative Molecular Mass: 33.0739 ± 0.0060 |
ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units |
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142.81 | 143.27 | ± 0.18 | kJ/mol |
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3D Image of SH (g) |
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Top contributors to the provenance of ΔfH° of SH (g)The 20 contributors listed below account only for 86.4% of the provenance of ΔfH° of SH (g). A total of 24 contributors would be needed to account for 90% of the provenance.
Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 22.8 | 9721.1 | 999 H2S (g) + 999 O2 (g) → 728 OSO (g) + 272 S (cr,l) + 999 H2O (cr,l)  | ΔrH°(298.15 K) = -115042 ± 60 kcal/mol | Kapustinskii 1958 | 13.9 | 9602.1 | S (cr,l) + O2 (g) → OSO (g)  | ΔrH°(298.15 K) = -296.847 ± 0.200 kJ/mol | Eckman 1929, note SO2 | 9.9 | 9727.1 | SH (g) → H (g) + S (g)  | ΔrH°(0 K) = 29245 ± 25 cm-1 | Zhou 2005 | 7.4 | 9749.1 | S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)  | ΔrH°(298.15 K) = -143.85 ± 0.06 kcal/mol | Good 1960, CODATA Key Vals | 5.5 | 9749.2 | S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)  | ΔrH°(298.15 K) = -143.92 ± 0.07 kcal/mol | Mansson 1963, CODATA Key Vals | 3.0 | 9595.10 | S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)  | ΔrH°(0 K) = 75.40 ± 0.25 kcal/mol | Karton 2006, Karton 2011 | 3.0 | 9595.11 | S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)  | ΔrH°(0 K) = 75.51 ± 0.25 kcal/mol | Feller 2008 | 2.3 | 9587.2 | 2 S (cr,l) → S2 (g)  | ΔrG°(570 K) = 9.483 ± 0.138 (×1.874) kcal/mol | Drowart 1968, Detry 1967, 3rd Law | 2.2 | 9788.1 | S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 45 H2O)  | ΔrH°(298.15 K) = -143.67 ± 0.11 kcal/mol | McCullough 1957a | 2.2 | 9723.1 | H2S (g) + 3/2 O2 (g) → OSO (g) + H2O (cr,l)  | ΔrH°(298.15 K) = -134.24 ± 0.16 kcal/mol | Kapustinskii 1958 | 2.0 | 9622.1 | SO (g) → S (g) + O (g)  | ΔrH°(0 K) = 43275 ± 5 cm-1 | Clerbaux 1994 | 1.8 | 9589.4 | S2 (g) + 2 H2 (g) → 2 H2S (g)  | ΔrG°(1515 K) = -31.42 ± 0.80 (×1.719) kJ/mol | Randall 1918, Gurvich TPIS, 2nd Law | 1.7 | 9587.4 | 2 S (cr,l) → S2 (g)  | ΔrG°(600 K) = 8.57 ± 0.29 (×1.044) kcal/mol | Braune 1951, West 1929, Gurvich TPIS, 3rd Law | 1.5 | 9748.1 | S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 70 H2O)  | ΔrH°(298.15 K) = -143.58 ± 0.09 (×1.477) kcal/mol | McCullough 1953, CODATA Key Vals | 1.2 | 9728.12 | SH (g) → H (g) + S (g)  | ΔrH°(0 K) = 83.69 ± 0.20 kcal/mol | Feller 2008 | 1.2 | 9704.13 | H2S (g) → 2 H (g) + S (g)  | ΔrH°(0 K) = 173.54 ± 0.20 kcal/mol | Feller 2008, McNeill 2022 | 1.1 | 9595.9 | S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)  | ΔrH°(0 K) = 75.57 ± 0.40 kcal/mol | Karton 2011 | 1.0 | 9749.3 | S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)  | ΔrH°(298.15 K) = -143.70 ± 0.07 (×2.278) kcal/mol | Waddington 1956, Mansson 1963, est unc | 0.9 | 9747.1 | OSO (g) + 1/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (cr,l)  | ΔrH°(298.15 K) = -231.329 ± 0.040 kJ/mol | NBS Tables 1989 | 0.9 | 9722.1 | H2S (g) + 1/2 O2 (g) → S (cr,l) + H2O (cr,l)  | ΔrH°(298.15 K) = -63.66 ± 0.42 kcal/mol | Kapustinskii 1958 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of SH (g) |
Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances. The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 100.0 | Hydrosulfide | [SH]- (g) | | -80.52 | -80.52 | ± 0.18 | kJ/mol | 33.0745 ± 0.0060 | 15035-72-0*0 | 99.3 | Hydrogen sulfide | H2S (g) | | -17.36 | -20.29 | ± 0.18 | kJ/mol | 34.0819 ± 0.0060 | 7783-06-4*0 | 98.9 | Sulfoniumyl | [H2S]+ (g) | | 992.67 | 989.76 | ± 0.18 | kJ/mol | 34.0813 ± 0.0060 | 26453-60-1*0 | 98.0 | Sulfanylium | [SH]+ (g) | | 1148.36 | 1148.36 | ± 0.19 | kJ/mol | 33.0734 ± 0.0060 | 12273-42-6*0 | 63.8 | Monosulfur anion | S- (g) | | 76.43 | 78.48 | ± 0.14 | kJ/mol | 32.0665 ± 0.0060 | 14337-03-2*0 | 63.8 | Sulfur | S (g) | | 276.84 | 279.08 | ± 0.14 | kJ/mol | 32.0660 ± 0.0060 | 7704-34-9*0 | 63.7 | Monosulfur cation | S+ (g) | | 1276.42 | 1278.21 | ± 0.14 | kJ/mol | 32.0655 ± 0.0060 | 14701-12-3*0 | 63.6 | Disulfur | S2 (g) | | 127.38 | 127.69 | ± 0.27 | kJ/mol | 64.1320 ± 0.0120 | 23550-45-0*0 | 62.6 | Sulfur atom dication | [S]+2 (g) | | 3528.19 | 3531.88 | ± 0.14 | kJ/mol | 32.0649 ± 0.0060 | 14127-58-3*0 | 61.4 | Sulfur monoxide | SO (g) | | 5.96 | 6.00 | ± 0.13 | kJ/mol | 48.0654 ± 0.0060 | 13827-32-2*0 |
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Most Influential reactions involving SH (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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References
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1
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B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner,
Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited.
J. Phys. Chem. A 108, 9979-9997 (2004)
[DOI: 10.1021/jp047912y]
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2
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B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner,
Active Thermochemical Tables: Thermochemistry for the 21st Century.
J. Phys. Conf. Ser. 16, 561-570 (2005)
[DOI: 10.1088/1742-6596/16/1/078]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov |
4
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B. Ruscic and D. H. Bross
Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry
Faraday Discuss. (in press) (2024)
[DOI: 10.1039/D4FD00110A]
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5
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B. Ruscic,
Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables.
Int. J. Quantum Chem. 114, 1097-1101 (2014)
[DOI: 10.1002/qua.24605]
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6
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B. Ruscic and D. H. Bross,
Thermochemistry
Computer Aided Chem. Eng. 45, 3-114 (2019)
[DOI: 10.1016/B978-0-444-64087-1.00001-2]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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Website Functionality Credits
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The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.
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Acknowledgement
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This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.
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