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:

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

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
76.49	78.54	± 0.14	kJ/mol

3D Image of S- (g)

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

The 8 contributors listed below account for 91.1% of the provenance of Δ_fH° 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
32.7	8101.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
17.9	8205.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.85 ± 0.06 kcal/mol	Good 1960, CODATA Key Vals
10.4	8113.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
9.7	8205.2	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.92 ± 0.07 (×1.164) kcal/mol	Mansson 1963, CODATA Key Vals
7.5	8086.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.682) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
4.8	8086.4	2 S (cr,l) → S2 (g)	Δ_rG°(600 K) = 8.57 ± 0.29 kcal/mol	Braune 1951, West 1929, Gurvich TPIS, 3rd Law
4.7	8204.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 70 H2O)	Δ_rH°(298.15 K) = -143.58 ± 0.09 (×1.297) kcal/mol	McCullough 1953, CODATA Key Vals
3.1	8205.3	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.70 ± 0.07 (×2.044) kcal/mol	Waddington 1956, Mansson 1963, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
100.0	Sulfur	S (g)	276.90	279.14	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
99.7	Monosulfur cation	S+ (g)	1276.48	1278.27	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
99.4	Disulfur	S2 (g)	127.50	127.81	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
98.2	Sulfur atom dication	[S]+2 (g)	3528.25	3531.94	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
90.9	Sulfur monoxide	SO (g)	6.02	6.07	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
90.9	Sulfur dioxide	OSO (g)	-294.13	-296.67	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
89.8	Oxosulfur	[SO]+ (g)	999.33	999.93	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
89.4	Sulfonyl cation	[OSO]+ (g)	897.07	894.81	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0
86.6	Sulfur dioxide	OSO (aq, undissoc)		-322.82	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
85.3	Sulfurous acid	S(O)(OH)2 (aq, undissoc)		-608.62	± 0.14	kJ/mol	82.0801 ± 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
0.781	8078.3	S- (g) → S (g)	Δ_rH°(0 K) = 16752.974 ± 0.005 cm-1	Blondel 2005
0.432	8079.4	[S]-2 (g) → S- (g)	Δ_rH°(0 K) = -3.874 ± 0.050 eV	Ruscic W1RO
0.290	8079.2	[S]-2 (g) → S- (g)	Δ_rH°(0 K) = -3.917 ± 0.061 eV	Ruscic G4
0.195	8078.1	S- (g) → S (g)	Δ_rH°(0 K) = 16752.966 ± 0.010 cm-1	Mead unpub, Hotop 1985
0.149	8079.1	[S]-2 (g) → S- (g)	Δ_rH°(0 K) = -3.948 ± 0.085 eV	Ruscic G3X
0.127	8079.3	[S]-2 (g) → S- (g)	Δ_rH°(0 K) = -4.000 ± 0.092 eV	Ruscic CBS-n
0.023	8078.2	S- (g) → S (g)	Δ_rH°(0 K) = 16752.967 ± 0.029 cm-1	Larson 1985
0.001	8195.1	S- (g) + H2 (g) → [SH]- (g) + H (g)	Δ_rH°(0 K) = 59.0 ± 4.3 kJ/mol	Rempala 2000
0.000	8078.4	S- (g) → S (g)	Δ_rH°(0 K) = 2.0772 ± 0.0005 eV	Lineberger 1970
0.000	8078.8	S- (g) → S (g)	Δ_rH°(0 K) = 2.079 ± 0.050 eV	Ruscic W1RO
0.000	8078.6	S- (g) → S (g)	Δ_rH°(0 K) = 2.035 ± 0.061 eV	Ruscic G4
0.000	8078.5	S- (g) → S (g)	Δ_rH°(0 K) = 2.080 ± 0.085 eV	Ruscic G3X
0.000	8078.7	S- (g) → S (g)	Δ_rH°(0 K) = 2.089 ± 0.092 eV	Ruscic 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 21^st 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.