Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Sulfonyl cation

Formula: [OSO]+ (g)

CAS RN: 12439-77-9

ATcT ID: 12439-77-9*0

SMILES: O=[S+]=O

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

InChIKey: MBSJVKCGZVUJLB-UHFFFAOYSA-N

Hills Formula: O2S1+

2D Image:

Aliases: [OSO]+; Sulfonyl cation; Sulfonyl ion (1+); Dioxosulfur (1+); Sulfur dioxide cation; Sulfur dioxide ion (1+); Sulfurous oxide cation; Sulfurous oxide ion (1+)

Relative Molecular Mass: 64.0643 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
897.01	894.74	± 0.13	kJ/mol

3D Image of [OSO]+ (g)

spin ON spin OFF

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

The 9 contributors listed below account for 92.2% 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
35.7	9416.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
19.1	9563.1	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
14.0	9563.2	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
5.6	9602.1	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
4.3	9401.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.915) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
3.8	9562.1	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
3.3	9401.4	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	9411.2	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 99576 ± 2 cm-1	Mo 2004
2.7	9563.3	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
98.2	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
98.2	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
96.8	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
91.6	Sulfuric acid	OS(O)(OH)2 (cr,l)	-811.89	-813.88	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*500
91.2	Sulfur dioxide	OSO (aq, undissoc)		-320.69	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
90.0	Sulfurous acid	S(O)(OH)2 (aq, undissoc)		-606.50	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*1000
89.2	Sulfuric acid	OS(O)(OH)2 (aq, 1000 H2O)		-892.23	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*839
89.2	Sulfuric acid	OS(O)(OH)2 (aq, 100 H2O)		-887.53	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*828
89.1	Sulfuric acid	OS(O)(OH)2 (aq, 75 H2O)		-887.18	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*825
89.1	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
0.937	9411.2	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 99576 ± 2 cm-1	Mo 2004
0.037	9411.1	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 99586 ± 10 cm-1	Zhang 2005, est unc
0.011	9411.5	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.3482 ± 0.0020 (×1.139) eV	Holland 1994
0.009	9411.4	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.3480 ± 0.0025 eV	Erickson 1981
0.004	9411.3	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.3494 ± 0.0030 (×1.164) eV	Wang 1987a
0.000	9411.9	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.34 ± 0.02 eV	Watanabe 1957
0.000	9411.6	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.32 ± 0.01 (×2.65) eV	Dibeler 1968a
0.000	9411.7	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.32 ± 0.02 (×1.325) eV	Al-Joboury 1964, est unc
0.000	9412.7	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.376 ± 0.040 eV	Ruscic W1RO
0.000	9411.8	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.305 ± 0.01 (×4.177) eV	Eland 1968
0.000	9412.4	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.381 ± 0.073 eV	Ruscic G4
0.000	9411.10	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.42 ± 0.06 (×1.242) eV	Inn 1953
0.000	9412.3	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.382 ± 0.093 eV	Ruscic G3X
0.000	9412.6	OSO (g) → [OSO]+ (g)	Δ_rH°(0 K) = 12.329 ± 0.099 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.