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].

Disulfene oxide

Formula: SSO (g)

CAS RN: 20901-21-7

ATcT ID: 20901-21-7*0

SMILES: S=S=O

InChI: InChI=1S/OS2/c1-3-2

InChIKey: TXKMVPPZCYKFAC-UHFFFAOYSA-N

Hills Formula: O1S2

2D Image:

Aliases: SSO; Disulfene oxide; 1lambda4-Disulfenone; Disulfur monoxide; Disulfur oxide; Sulfinyl sulfur; OSS; S2O

Relative Molecular Mass: 80.1314 ± 0.0120

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-50.61	-52.63	± 0.43	kJ/mol

3D Image of SSO (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of SSO (g)

The 20 contributors listed below account only for 89.2% of the provenance of Δ_fH° of SSO (g).
A total of 21 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.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
22.7	9679.1	SSO (g) → [SO]+ (g) + S (g)	Δ_rH°(0 K) = 13.745 ± 0.006 eV	Berkowitz 1977a
11.8	9602.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
7.8	9681.8	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 0.40 (×1.164) kcal/mol	Karton 2011
6.3	9749.1	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
4.8	9678.10	SSO (g) → SO (g) + S (g)	Δ_rH°(0 K) = 79.91 ± 0.30 kcal/mol	Karton 2006
4.6	9749.2	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
4.5	9673.10	SSO (g) → 2 S (g) + O (g)	Δ_rH°(0 K) = 203.57 ± 0.30 kcal/mol	Karton 2006
4.2	9681.9	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.17 ± 0.25 (×2.538) kcal/mol	Karton 2006, Karton 2011
3.6	9680.10	SSO (g) → S2 (g) + O (g)	Δ_rH°(0 K) = 101.87 ± 0.30 (×1.114) kcal/mol	Karton 2006
2.3	9681.7	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.90 ± 0.85 kcal/mol	Karton 2011
2.0	9681.6	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.89 ± 0.90 kcal/mol	Ruscic W1RO
2.0	9587.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.874) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
1.8	9788.1	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
1.7	9622.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
1.6	9681.4	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 1.00 kcal/mol	Ruscic G4
1.4	9587.4	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
1.3	9681.3	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.09 ± 1.10 kcal/mol	Ruscic G3X
1.3	9678.9	SSO (g) → SO (g) + S (g)	Δ_rH°(0 K) = 79.63 ± 0.56 kcal/mol	Karton 2011
1.3	9673.9	SSO (g) → 2 S (g) + O (g)	Δ_rH°(0 K) = 203.09 ± 0.56 kcal/mol	Karton 2011
1.3	9680.9	SSO (g) → S2 (g) + O (g)	Δ_rH°(0 K) = 101.81 ± 0.56 kcal/mol	Karton 2011

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SSO (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
70.4	Disulfur oxide cation	[SSO]+ (g)	970.53	969.25	± 0.60	kJ/mol	80.1309 ± 0.0120	135758-60-0*0
58.8	Sulfur	S (g)	276.84	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
58.8	Monosulfur anion	S- (g)	76.43	78.48	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
58.7	Disulfur	S2 (g)	127.38	127.69	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
58.6	Monosulfur cation	S+ (g)	1276.42	1278.21	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
57.7	Sulfur atom dication	[S]+2 (g)	3528.19	3531.88	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
56.5	Sulfur monoxide	SO (g)	5.96	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
56.4	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
56.0	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
55.4	Sulfonyl cation	[OSO]+ (g)	897.01	894.74	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0

Most Influential reactions involving SSO (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
0.951	9675.1	[SSO]- (g) → SSO (g)	Δ_rH°(0 K) = 1.877 ± 0.008 eV	Nimlos 1986
0.774	9674.2	SSO (g) → [SSO]+ (g)	Δ_rH°(0 K) = 10.584 ± 0.005 eV	Norwood 1989a
0.607	9685.5	SOS (g) → SSO (g)	Δ_rH°(0 K) = -65.03 ± 0.60 kcal/mol	Denis 2009a, est unc
0.345	9679.1	SSO (g) → [SO]+ (g) + S (g)	Δ_rH°(0 K) = 13.745 ± 0.006 eV	Berkowitz 1977a
0.234	9683.4	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -44.68 ± 1.20 kcal/mol	Ruscic W1RO
0.200	9683.2	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -43.61 ± 1.30 kcal/mol	Ruscic G4
0.193	9674.1	SSO (g) → [SSO]+ (g)	Δ_rH°(0 K) = 10.58 ± 0.01 eV	Berkowitz 1977a
0.172	9683.1	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -44.74 ± 1.40 kcal/mol	Ruscic G3X
0.151	9685.4	SOS (g) → SSO (g)	Δ_rH°(0 K) = -65.38 ± 1.20 kcal/mol	Ruscic W1RO
0.132	9683.3	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -45.00 ± 1.60 kcal/mol	Ruscic CBS-n
0.121	9681.8	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 0.40 (×1.164) kcal/mol	Karton 2011
0.074	9673.10	SSO (g) → 2 S (g) + O (g)	Δ_rH°(0 K) = 203.57 ± 0.30 kcal/mol	Karton 2006
0.073	9678.10	SSO (g) → SO (g) + S (g)	Δ_rH°(0 K) = 79.91 ± 0.30 kcal/mol	Karton 2006
0.065	9681.9	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.17 ± 0.25 (×2.538) kcal/mol	Karton 2006, Karton 2011
0.059	9680.10	SSO (g) → S2 (g) + O (g)	Δ_rH°(0 K) = 101.87 ± 0.30 (×1.114) kcal/mol	Karton 2006
0.046	9685.6	SOS (g) → SSO (g)	Δ_rH°(0 K) = -67.00 ± 1.00 (×2.181) kcal/mol	Grant 2009
0.036	9681.7	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.90 ± 0.85 kcal/mol	Karton 2011
0.032	9681.6	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.89 ± 0.90 kcal/mol	Ruscic W1RO
0.026	9681.4	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 1.00 kcal/mol	Ruscic G4
0.024	9675.9	[SSO]- (g) → SSO (g)	Δ_rH°(0 K) = 1.897 ± 0.050 eV	Ruscic W1RO

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
5		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]
6		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 [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.

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.