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].

Sulfur trioxide

Formula: OS(O)O (g)

CAS RN: 7446-11-9

ATcT ID: 7446-11-9*0

SMILES: O=S(=O)=O

InChI: InChI=1S/O3S/c1-4(2)3

InChIKey: AKEJUJNQAAGONA-UHFFFAOYSA-N

Hills Formula: O3S1

2D Image:

Aliases: OS(O)O; Sulfur trioxide; Oxosulfane dioxide; Sulfuric anhydride; Trioxo-lambda6-sulfane; Nisso Sulfane; S(O)(O)O; SO3

Relative Molecular Mass: 80.0642 ± 0.0061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-389.75	-395.50	± 0.24	kJ/mol

3D Image of OS(O)O (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of OS(O)O (g)

The 20 contributors listed below account only for 89.5% of the provenance of Δ_fH° of OS(O)O (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
21.7	9465.14	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
11.3	9465.10	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
11.2	9465.12	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
10.2	9416.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
7.1	9458.1	OSO (g) + 1/2 O2 (g) → OS(O)O (l)	Δ_rH°(298.15 K) = -144.21 ± 0.40 kJ/mol	NBS Tables 1989
5.4	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
4.0	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
2.2	9461.1	OS(O)O (l) → OS(O)O (g)	Δ_rH°(298.15 K) = 45.32 ± 0.40 kJ/mol	NBS Tables 1989
1.8	9451.9	OS(O)O (g) → S (g) + 3 O (g)	Δ_rH°(0 K) = 336.12 ± 0.30 kcal/mol	Karton 2008, Karton 2017
1.7	9464.10	OS(O)O (g) → SO (g) + O2 (g)	Δ_rH°(0 K) = 94.58 ± 0.30 kcal/mol	Karton 2011
1.7	9462.7	OS(O)O (g) → OSO (g) + O (g)	Δ_rH°(0 K) = 81.70 ± 0.30 kcal/mol	Karton 2011, Karton 2008, Karton 2017
1.7	9463.7	OS(O)O (g) + SO (g) → 2 OSO (g)	Δ_rH°(0 K) = -49.06 ± 0.30 kcal/mol	Karton 2008, Karton 2017, Karton 2011, Karton 2006
1.6	9465.6	OSO (g) + 1/2 O2 (g) → OS(O)O (g)	Δ_rG°(910 K) = -11.8 ± 1.3 kJ/mol	Lunge 1904, Gurvich TPIS, 3rd Law
1.6	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
1.2	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
1.1	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
0.9	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
0.7	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
0.7	9561.1	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
0.7	9465.2	OSO (g) + 1/2 O2 (g) → OS(O)O (g)	Δ_rG°(810 K) = -23.8 ± 2.0 kJ/mol	Knietsch 1901, Knietsch 1903, Gurvich TPIS, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OS(O)O (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
57.5	Sulfur trioxide	OS(O)O (l)		-440.87	± 0.30	kJ/mol	80.0642 ± 0.0061	7446-11-9*590
54.7	Sulfur trioxide	OS(O)O (cr,l)		-454.31	± 0.37	kJ/mol	80.0642 ± 0.0061	7446-11-9*500
52.5	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
52.5	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
51.7	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
51.5	Sulfonyl cation	[OSO]+ (g)	897.01	894.74	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0
49.0	Sulfuric acid	OS(O)(OH)2 (cr,l)	-811.89	-813.88	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*500
48.7	Sulfur dioxide	OSO (aq, undissoc)		-320.69	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
48.1	Sulfurous acid	S(O)(OH)2 (aq, undissoc)		-606.50	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*1000
47.8	Sulfur	S (g)	276.83	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0

Most Influential reactions involving OS(O)O (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
0.598	9459.1	OS(O)O (cr,l) → OS(O)O (g)	Δ_rH°(298.15 K) = 58.79 ± 0.40 kJ/mol	NBS Tables 1989
0.433	9452.3	OS(O)O (g) → [OS(O)O]+ (g)	Δ_rH°(0 K) = 12.82 ± 0.01 eV	Lloyd 1976
0.433	9452.1	OS(O)O (g) → [OS(O)O]+ (g)	Δ_rH°(0 K) = 12.828 ± 0.010 eV	Norwood 1991
0.393	9461.1	OS(O)O (l) → OS(O)O (g)	Δ_rH°(298.15 K) = 45.32 ± 0.40 kJ/mol	NBS Tables 1989
0.299	9465.14	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
0.224	9453.9	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.203 ± 0.050 eV	Ruscic W1RO
0.207	9473.4	OSOO (g, cis) → OS(O)O (g)	Δ_rH°(0 K) = -87.99 ± 1.2 kcal/mol	Ruscic W1RO
0.206	9479.4	S(OOO) (g) → OS(O)O (g)	Δ_rH°(0 K) = -156.57 ± 1.2 kcal/mol	Ruscic W1RO
0.188	9476.4	OS(OO) (g) → OS(O)O (g)	Δ_rH°(0 K) = -62.23 ± 1.2 kcal/mol	Ruscic W1RO
0.186	9711.4	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
0.166	9711.1	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
0.160	9476.2	OS(OO) (g) → OS(O)O (g)	Δ_rH°(0 K) = -61.62 ± 1.3 kcal/mol	Ruscic G4
0.156	9465.10	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	9465.12	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
0.151	9479.1	S(OOO) (g) → OS(O)O (g)	Δ_rH°(0 K) = -155.94 ± 1.4 kcal/mol	Ruscic G3X
0.151	9724.4	OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g)	Δ_rH°(0 K) = -54.57 ± 0.85 kcal/mol	Ruscic W1RO
0.150	9453.6	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.264 ± 0.061 eV	Ruscic G4
0.141	9479.2	S(OOO) (g) → OS(O)O (g)	Δ_rH°(0 K) = -154.73 ± 1.3 (×1.114) kcal/mol	Ruscic G4
0.138	9476.1	OS(OO) (g) → OS(O)O (g)	Δ_rH°(0 K) = -62.17 ± 1.4 kcal/mol	Ruscic G3X
0.138	9715.7	[OS(OH)O]+ (g) + CO (g) → OS(O)O (g) + [HCO]+ (g)	Δ_rH°(0 K) = -0.27 ± 0.8 kcal/mol	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. 1.176 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.