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 dioxide

Formula: OSO (g)

CAS RN: 7446-09-5

ATcT ID: 7446-09-5*0

SMILES: O=S=O

InChI: InChI=1S/O2S/c1-3-2

InChIKey: RAHZWNYVWXNFOC-UHFFFAOYSA-N

Hills Formula: O2S1

2D Image:

Aliases: OSO; Sulfur dioxide; Oxosulfane oxide; Dioxo-lambda4-sulfane; Sulfurous oxide; Sulfurous anhydride; Sulfurous acid anhydride; Sulfur oxide; E 220

Relative Molecular Mass: 64.0648 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-294.20	-296.74	± 0.13	kJ/mol

3D Image of OSO (g)

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

The 8 contributors listed below account for 92.1% of the provenance of Δ_fH° of OSO (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
37.0	9168.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
19.7	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
14.5	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
5.8	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
4.5	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
4.0	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
3.4	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
2.8	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 OSO (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
99.9	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
98.6	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
98.2	Sulfonyl cation	[OSO]+ (g)	897.01	894.74	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0
93.2	Sulfuric acid	OS(O)(OH)2 (cr,l)	-811.88	-813.87	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*500
92.8	Sulfur dioxide	OSO (aq, undissoc)		-320.69	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
91.6	Sulfurous acid	S(O)(OH)2 (aq, undissoc)		-606.49	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*1000
90.8	Sulfuric acid	OS(O)(OH)2 (aq, 1000 H2O)		-892.23	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*839
90.7	Sulfuric acid	OS(O)(OH)2 (aq, 100 H2O)		-887.52	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*828
90.7	Sulfuric acid	OS(O)(OH)2 (aq, 75 H2O)		-887.18	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*825
90.7	Sulfuric acid	OS(O)(OH)2 (aq, 7000 H2O)		-899.22	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*846

Most Influential reactions involving OSO (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
0.999	9194.1	OSO (g) → SO (g) + O (g)	Δ_rH°(0 K) = 45725.3 ± 0.2 cm-1	Becker 1995, Becker 1993, Braatz 1998, note unc2
0.965	9296.1	OSO (g) + 1/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (cr,l)	Δ_rH°(298.15 K) = -231.329 ± 0.040 kJ/mol	NBS Tables 1989
0.949	9175.1	OSO (g) → OSO (aq, undissoc)	Δ_rG°(298.15 K) = -0.738 ± 0.05 kJ/mol	Young 1983
0.937	9163.2	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 99576 ± 2 cm-1	Mo 2004
0.863	9165.1	[OSO]- (g) → OSO (g)	Δ_rH°(0 K) = 1.107 ± 0.008 eV	Nimlos 1986
0.785	9173.2	OSO (cr,l) → OSO (g)	Δ_rH°(263.13 K) = 5.96 ± 0.5 kcal/mol	Giauque 1938a, WinTable 2003, est unc
0.764	9238.4	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(298.15 K) = 13.84 ± 0.20 kcal/mol	Arii 1931, 3rd Law, JANAF 3
0.699	9410.5	S(O)(OH)2 (g, cis) → H2O (g) + OSO (g)	Δ_rH°(0 K) = -5.27 ± 0.25 kcal/mol	Misiewicz 2020, est unc
0.460	9210.1	OSO (g) + 1/2 O2 (g) → OS(O)O (l)	Δ_rH°(298.15 K) = -144.21 ± 0.40 kJ/mol	NBS Tables 1989
0.370	9168.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
0.314	9270.1	999 H2S (g) + 999 O2 (g) → 728 OSO (g) + 272 S (cr,l) + 999 H2O (cr,l)	Δ_rH°(298.15 K) = -115042 ± 60 kcal/mol	Kapustinskii 1958
0.299	9217.14	OSO (g) + 1/2 O2 (g) → OS(O)O (g)	Δ_rG°(925 K) = -11.77 ± 0.36 kJ/mol	Kapustinskii 1936, Kapustinskii 1936a, Gurvich TPIS, 3rd Law
0.214	9173.1	OSO (cr,l) → OSO (g)	Δ_rH°(298.15 K) = 23.7 ± 4.0 kJ/mol	NBS Tables 1989, NBS TN270
0.186	9446.4	OS(OH)O (g) + OS(O)O (g) → OHS(O)(O)O (g, staggered) + OSO (g)	Δ_rH°(0 K) = -2.20 ± 0.85 kcal/mol	Ruscic W1RO
0.185	9238.2	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rG°(357 K) = -0.25 ± 0.30 (×1.354) kcal/mol	Londergan 1942, 3rd Law, est unc
0.184	9493.4	(O2S)(OO) (g, triplet Cs ?) → OSO (g) + O2 (g, triplet)	Δ_rH°(0 K) = 0.19 ± 1.50 kcal/mol	Ruscic W1RO
0.180	9177.7	S(OO) (g) → OSO (g)	Δ_rH°(0 K) = -110.38 ± 1.2 kcal/mol	Ruscic W1RO
0.166	9446.1	OS(OH)O (g) + OS(O)O (g) → OHS(O)(O)O (g, staggered) + OSO (g)	Δ_rH°(0 K) = -3.57 ± 0.90 kcal/mol	Ruscic G3X
0.156	9217.10	OSO (g) + 1/2 O2 (g) → OS(O)O (g)	Δ_rG°(985 K) = -6.44 ± 0.36 (×1.384) kJ/mol	Bodenstein 1905, Gurvich TPIS, 3rd Law
0.155	9217.12	OSO (g) + 1/2 O2 (g) → OS(O)O (g)	Δ_rG°(940 K) = -10.4 ± 0.5 kJ/mol	Taylor 1931, Gurvich TPIS, 3rd Law

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.