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]

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
-50.48	-52.49	± 0.43	kJ/mol

3D Image of SSO (g)

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

The 20 contributors listed below account for 90.3% of the provenance of Δ_fH° of SSO (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
22.4	8162.1	SSO (g) → [SO]+ (g) + S (g)	Δ_rH°(0 K) = 13.745 ± 0.006 eV	Berkowitz 1977a
13.0	8101.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
7.4	8164.8	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 0.40 (×1.189) kcal/mol	Karton 2011
7.1	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
4.7	8161.7	SSO (g) → SO (g) + S (g)	Δ_rH°(0 K) = 79.91 ± 0.30 kcal/mol	Karton 2006
4.5	8156.10	SSO (g) → 2 S (g) + O (g)	Δ_rH°(0 K) = 203.57 ± 0.30 kcal/mol	Karton 2006
4.1	8164.9	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
3.8	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
3.4	8163.7	SSO (g) → S2 (g) + O (g)	Δ_rH°(0 K) = 101.87 ± 0.30 (×1.139) kcal/mol	Karton 2006
2.7	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
2.3	8164.7	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.90 ± 0.85 kcal/mol	Karton 2011
2.0	8164.6	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.89 ± 0.90 kcal/mol	Ruscic W1RO
1.9	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
1.7	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
1.6	8164.4	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 1.00 kcal/mol	Ruscic G4
1.5	8113.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
1.3	8164.3	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.09 ± 1.10 kcal/mol	Ruscic G3X
1.3	8161.6	SSO (g) → SO (g) + S (g)	Δ_rH°(0 K) = 79.63 ± 0.56 kcal/mol	Karton 2011
1.3	8156.9	SSO (g) → 2 S (g) + O (g)	Δ_rH°(0 K) = 203.09 ± 0.56 kcal/mol	Karton 2011
1.2	8163.6	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
70.9	Disulfur oxide cation	[SSO]+ (g)	970.67	969.39	± 0.61	kJ/mol	80.1309 ± 0.0120	135758-60-0*0
59.7	Sulfur	S (g)	276.90	279.14	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
59.7	Monosulfur anion	S- (g)	76.49	78.54	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
59.6	Disulfur	S2 (g)	127.50	127.81	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
59.6	Monosulfur cation	S+ (g)	1276.48	1278.27	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
58.7	Sulfur atom dication	[S]+2 (g)	3528.25	3531.94	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
57.5	Sulfur monoxide	SO (g)	6.02	6.07	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
57.5	Sulfur dioxide	OSO (g)	-294.13	-296.67	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
57.1	Oxosulfur	[SO]+ (g)	999.33	999.93	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
56.5	Sulfonyl cation	[OSO]+ (g)	897.07	894.81	± 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	8158.1	[SSO]- (g) → SSO (g)	Δ_rH°(0 K) = 1.877 ± 0.008 eV	Nimlos 1986
0.774	8157.2	SSO (g) → [SSO]+ (g)	Δ_rH°(0 K) = 10.584 ± 0.005 eV	Norwood 1989a
0.607	8168.5	SOS (g) → SSO (g)	Δ_rH°(0 K) = -65.03 ± 0.60 kcal/mol	Denis 2009a, est unc
0.348	8162.1	SSO (g) → [SO]+ (g) + S (g)	Δ_rH°(0 K) = 13.745 ± 0.006 eV	Berkowitz 1977a
0.234	8166.4	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -44.68 ± 1.20 kcal/mol	Ruscic W1RO
0.200	8166.2	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -43.61 ± 1.30 kcal/mol	Ruscic G4
0.193	8157.1	SSO (g) → [SSO]+ (g)	Δ_rH°(0 K) = 10.58 ± 0.01 eV	Berkowitz 1977a
0.172	8166.1	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -44.74 ± 1.40 kcal/mol	Ruscic G3X
0.151	8168.4	SOS (g) → SSO (g)	Δ_rH°(0 K) = -65.38 ± 1.20 kcal/mol	Ruscic W1RO
0.132	8166.3	O(SS) (g) → SSO (g)	Δ_rH°(0 K) = -45.00 ± 1.60 kcal/mol	Ruscic CBS-n
0.117	8164.8	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 0.40 (×1.189) kcal/mol	Karton 2011
0.074	8156.10	SSO (g) → 2 S (g) + O (g)	Δ_rH°(0 K) = 203.57 ± 0.30 kcal/mol	Karton 2006
0.074	8161.7	SSO (g) → SO (g) + S (g)	Δ_rH°(0 K) = 79.91 ± 0.30 kcal/mol	Karton 2006
0.066	8164.9	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
0.057	8163.7	SSO (g) → S2 (g) + O (g)	Δ_rH°(0 K) = 101.87 ± 0.30 (×1.139) kcal/mol	Karton 2006
0.046	8168.6	SOS (g) → SSO (g)	Δ_rH°(0 K) = -67.00 ± 1.00 (×2.181) kcal/mol	Grant 2009
0.036	8164.7	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.90 ± 0.85 kcal/mol	Karton 2011
0.032	8164.6	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = 0.89 ± 0.90 kcal/mol	Ruscic W1RO
0.026	8164.4	OSO (g) + 3/2 S2 (g) → 2 SSO (g)	Δ_rH°(0 K) = -0.01 ± 1.00 kcal/mol	Ruscic G4
0.024	8158.9	[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. 1.124 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.