Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Sulfur atom dication

Formula: [S]+2 (g)

CAS RN: 14127-58-3

ATcT ID: 14127-58-3*0

SMILES: [S++]

InChI: InChI=1S/S/q+2

InChIKey: ZJQQUEFAWMDBLD-UHFFFAOYSA-N

Hills Formula: S1+2

2D Image:

Aliases: [S]+2; Sulfur atom dication; Sulfur atom ion (2+); Atomic sulfur dication; Atomic sulfur ion (2+); Monosulfur dication; Monosulfur ion (2+); Monsulfur dication; Monsulfur ion (2+); Sulfur dication; Sulfur ion (2+); S++

Relative Molecular Mass: 32.0649 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
3528.18	3531.88	± 0.14	kJ/mol

3D Image of [S]+2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [S]+2 (g)

The 10 contributors listed below account for 90.0% of the provenance of Δ_fH° of [S]+2 (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
29.2	9168.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
15.6	9298.1	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
11.4	9298.2	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 kcal/mol	Mansson 1963, CODATA Key Vals
10.9	9188.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
5.3	9153.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.915) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
4.6	9337.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -143.67 ± 0.11 kcal/mol	McCullough 1957a
4.0	9153.4	2 S (cr,l) → S2 (g)	Δ_rG°(600 K) = 8.57 ± 0.29 (×1.044) kcal/mol	Braune 1951, West 1929, Gurvich TPIS, 3rd Law
3.2	9140.1	S+ (g) → [S]+2 (g)	Δ_rH°(0 K) = 188232.7 ± 2.0 cm-1	NIST Atomic Web, Martin 1990, Pettersson 1983
3.1	9297.1	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 (×1.477) kcal/mol	McCullough 1953, CODATA Key Vals
2.2	9298.3	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 (×2.278) kcal/mol	Waddington 1956, Mansson 1963, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [S]+2 (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
98.3	Monosulfur cation	S+ (g)	1276.42	1278.21	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
98.1	Sulfur	S (g)	276.83	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
98.1	Monosulfur anion	S- (g)	76.42	78.48	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
97.5	Disulfur	S2 (g)	127.37	127.68	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
88.8	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
88.8	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
87.6	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
87.2	Sulfonyl cation	[OSO]+ (g)	897.01	894.74	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0
82.9	Sulfuric acid	OS(O)(OH)2 (cr,l)	-811.88	-813.87	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*500
82.4	Sulfur dioxide	OSO (aq, undissoc)		-320.69	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000

Most Influential reactions involving [S]+2 (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
0.998	9140.1	S+ (g) → [S]+2 (g)	Δ_rH°(0 K) = 188232.7 ± 2.0 cm-1	NIST Atomic Web, Martin 1990, Pettersson 1983
0.710	9141.1	[S]+2 (g) → [S]+3 (g)	Δ_rH°(0 K) = 281130 ± 310 cm-1	NIST Atomic Web, Biemont 1999
0.272	9141.2	[S]+2 (g) → [S]+3 (g)	Δ_rH°(0 K) = 280900 ± 500 cm-1	Moore 1970, Bowen 1955, Bowen 1960, est unc
0.017	9141.3	[S]+2 (g) → [S]+3 (g)	Δ_rH°(0 K) = 282752 ± 2000 cm-1	NSRDS-NBS 35, est unc
0.001	9140.2	S+ (g) → [S]+2 (g)	Δ_rH°(0 K) = 188200 ± 50 cm-1	Moore 1970, Bowen 1955, Bowen 1960, est unc
0.000	9140.3	S+ (g) → [S]+2 (g)	Δ_rH°(0 K) = 188824.5 ± 800 cm-1	NSRDS-NBS 35, est unc

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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 [6] and Ruscic and Bross[7]).
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.