Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm-1 [6], as well as the study of the reversible reaction C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5 [7]

Monosulfur anion

Formula: S- (g)
CAS RN: 14337-03-2
ATcT ID: 14337-03-2*0
SMILES: [S-]
InChI: InChI=1S/S/q-1
InChIKey: ARNUDCKQSCEIEX-UHFFFAOYSA-N
Hills Formula: S1-

2D Image:

[S-]
Aliases: S-; Monosulfur anion; Monosulfur ion (1-); Sulfur anion; Sulfur ion (1-); Sulfide; Sulfide ion; Sulfide anion; Sulfide ion (1-)
Relative Molecular Mass: 32.0665 ± 0.0060

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
76.4978.54± 0.14kJ/mol

3D Image of S- (g)

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Top contributors to the provenance of ΔfH° of S- (g)

The 8 contributors listed below account for 91.1% of the provenance of ΔfH° of S- (g).

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.

Contribution
(%)
TN
ID
Reaction Measured Quantity Reference
32.78101.1 S (cr,l) O2 (g) → OSO (g) ΔrH°(298.15 K) = -296.847 ± 0.200 kJ/molEckman 1929, note SO2
17.98205.1 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/molGood 1960, CODATA Key Vals
10.48113.1 SO (g) → S (g) O (g) ΔrH°(0 K) = 43275 ± 5 cm-1Clerbaux 1994
9.78205.2 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 (×1.164) kcal/molMansson 1963, CODATA Key Vals
7.58086.2 S (cr,l) → S2 (g) ΔrG°(570 K) = 9.483 ± 0.138 (×1.682) kcal/molDrowart 1968, Detry 1967, 3rd Law
4.88086.4 S (cr,l) → S2 (g) ΔrG°(600 K) = 8.57 ± 0.29 kcal/molBraune 1951, West 1929, Gurvich TPIS, 3rd Law
4.78204.1 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 (×1.297) kcal/molMcCullough 1953, CODATA Key Vals
3.18205.3 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 (×2.044) kcal/molWaddington 1956, Mansson 1963, est unc

Top 10 species with enthalpies of formation correlated to the ΔfH° of S- (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.


Correlation
Coefficent
(%)
Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
100.0 SulfurS (g)[S]276.90279.14± 0.14kJ/mol32.0660 ±
0.0060
7704-34-9*0
99.7 Monosulfur cationS+ (g)[S+]1276.481278.27± 0.14kJ/mol32.0655 ±
0.0060
14701-12-3*0
99.4 DisulfurS2 (g)S=S127.50127.81± 0.27kJ/mol64.1320 ±
0.0120
23550-45-0*0
98.2 Sulfur atom dication[S]+2 (g)[S++]3528.253531.94± 0.14kJ/mol32.0649 ±
0.0060
14127-58-3*0
90.9 Sulfur monoxideSO (g)S=O6.026.07± 0.13kJ/mol48.0654 ±
0.0060
13827-32-2*0
90.9 Sulfur dioxideOSO (g)O=S=O-294.13-296.67± 0.13kJ/mol64.0648 ±
0.0060
7446-09-5*0
89.8 Oxosulfur[SO]+ (g)[S+]=O999.33999.93± 0.13kJ/mol48.0649 ±
0.0060
767269-11-4*0
89.4 Sulfonyl cation[OSO]+ (g)O=[S+]=O897.07894.81± 0.13kJ/mol64.0643 ±
0.0060
12439-77-9*0
86.6 Sulfur dioxideOSO (aq, undissoc)O=S=O-322.82± 0.14kJ/mol64.0648 ±
0.0060
7446-09-5*1000
85.3 Sulfurous acidS(O)(OH)2 (aq, undissoc)O=S(O)O-608.62± 0.14kJ/mol82.0801 ±
0.0061
7782-99-2*1000

Most Influential reactions involving S- (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence
Coefficient
TN
ID
Reaction Measured Quantity Reference
0.7818078.3 S- (g) → S (g) ΔrH°(0 K) = 16752.974 ± 0.005 cm-1Blondel 2005
0.4328079.4 [S]-2 (g) → S- (g) ΔrH°(0 K) = -3.874 ± 0.050 eVRuscic W1RO
0.2908079.2 [S]-2 (g) → S- (g) ΔrH°(0 K) = -3.917 ± 0.061 eVRuscic G4
0.1958078.1 S- (g) → S (g) ΔrH°(0 K) = 16752.966 ± 0.010 cm-1Mead unpub, Hotop 1985
0.1498079.1 [S]-2 (g) → S- (g) ΔrH°(0 K) = -3.948 ± 0.085 eVRuscic G3X
0.1278079.3 [S]-2 (g) → S- (g) ΔrH°(0 K) = -4.000 ± 0.092 eVRuscic CBS-n
0.0238078.2 S- (g) → S (g) ΔrH°(0 K) = 16752.967 ± 0.029 cm-1Larson 1985
0.0018195.1 S- (g) H2 (g) → [SH]- (g) H (g) ΔrH°(0 K) = 59.0 ± 4.3 kJ/molRempala 2000
0.0008078.4 S- (g) → S (g) ΔrH°(0 K) = 2.0772 ± 0.0005 eVLineberger 1970
0.0008078.8 S- (g) → S (g) ΔrH°(0 K) = 2.079 ± 0.050 eVRuscic W1RO
0.0008078.6 S- (g) → S (g) ΔrH°(0 K) = 2.035 ± 0.061 eVRuscic G4
0.0008078.5 S- (g) → S (g) ΔrH°(0 K) = 2.080 ± 0.085 eVRuscic G3X
0.0008078.7 S- (g) → S (g) ΔrH°(0 K) = 2.089 ± 0.092 eVRuscic CBS-n


References
1   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]
2   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]
3   B. Ruscic and D. H. Bross,
Active Thermochemical Tables (ATcT) values based on ver. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1885923]
4   Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara,
Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction.
Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5   B. Ruscic and D. H. Bross,
Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects.
Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6   J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton,
Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions
J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7   T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton,
Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5.
Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8   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]
9   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]

Formula
The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties
The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [8,9]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.

Website Functionality Credits
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/.

Acknowledgement
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.