Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [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:

O=S(=O)=O
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-389.74-395.48± 0.24kJ/mol

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

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

The 18 contributors listed below account for 90.5% of the provenance of ΔfH° of OS(O)O (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
20.88772.14 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(925 K) = -11.77 ± 0.36 kJ/molKapustinskii 1936, Kapustinskii 1936a, Gurvich TPIS, 3rd Law
13.48772.10 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(985 K) = -6.44 ± 0.36 (×1.242) kJ/molBodenstein 1905, Gurvich TPIS, 3rd Law
11.58724.1 S (cr,l) O2 (g) → OSO (g) ΔrH°(298.15 K) = -296.847 ± 0.200 kJ/molEckman 1929, note SO2
10.78772.12 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(940 K) = -10.4 ± 0.5 kJ/molTaylor 1931, Gurvich TPIS, 3rd Law
6.88765.1 OSO (g) + 1/2 O2 (g) → OS(O)O (l) ΔrH°(298.15 K) = -144.21 ± 0.40 kJ/molNBS Tables 1989
6.38843.1 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.85 ± 0.06 kcal/molGood 1960, CODATA Key Vals
3.58843.2 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.92 ± 0.07 (×1.139) kcal/molMansson 1963, CODATA Key Vals
2.18768.1 OS(O)O (l) → OS(O)O (g) ΔrH°(298.15 K) = 45.32 ± 0.40 kJ/molNBS Tables 1989
1.78709.2 S (cr,l) → S2 (g) ΔrG°(570 K) = 9.483 ± 0.138 (×1.719) kcal/molDrowart 1968, Detry 1967, 3rd Law
1.78758.9 OS(O)O (g) → S (g) + 3 O (g) ΔrH°(0 K) = 336.12 ± 0.30 kcal/molKarton 2008, Karton 2017
1.78771.10 OS(O)O (g) → SO (g) O2 (g) ΔrH°(0 K) = 94.58 ± 0.30 kcal/molKarton 2011
1.78769.7 OS(O)O (g) → OSO (g) O (g) ΔrH°(0 K) = 81.70 ± 0.30 kcal/molKarton 2011, Karton 2008, Karton 2017
1.78770.7 OS(O)O (g) SO (g) → 2 OSO (g) ΔrH°(0 K) = -49.06 ± 0.30 kcal/molKarton 2008, Karton 2017, Karton 2011, Karton 2006
1.68842.1 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 70 H2O) ΔrH°(298.15 K) = -143.58 ± 0.09 (×1.325) kcal/molMcCullough 1953, CODATA Key Vals
1.58772.6 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(910 K) = -11.8 ± 1.3 kJ/molLunge 1904, Gurvich TPIS, 3rd Law
1.18709.4 S (cr,l) → S2 (g) ΔrG°(600 K) = 8.57 ± 0.29 kcal/molBraune 1951, West 1929, Gurvich TPIS, 3rd Law
1.18843.3 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.70 ± 0.07 (×2.044) kcal/molWaddington 1956, Mansson 1963, est unc
0.68772.2 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(810 K) = -23.8 ± 2.0 kJ/molKnietsch 1901, Knietsch 1903, Gurvich TPIS, 3rd Law

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
57.9 Sulfur trioxideOS(O)O (l)O=S(=O)=O-440.84± 0.30kJ/mol80.0642 ±
0.0061
7446-11-9*590
54.9 Sulfur trioxideOS(O)O (cr,l)O=S(=O)=O-454.29± 0.37kJ/mol80.0642 ±
0.0061
7446-11-9*500
54.1 Sulfur dioxideOSO (g)O=S=O-294.14-296.68± 0.13kJ/mol64.0648 ±
0.0060
7446-09-5*0
54.0 Sulfur monoxideSO (g)S=O6.026.06± 0.13kJ/mol48.0654 ±
0.0060
13827-32-2*0
53.4 Oxosulfur[SO]+ (g)[S+]=O999.33999.93± 0.13kJ/mol48.0649 ±
0.0060
767269-11-4*0
53.2 Sulfonyl cation[OSO]+ (g)O=[S+]=O897.07894.80± 0.13kJ/mol64.0643 ±
0.0060
12439-77-9*0
51.5 Sulfur dioxideOSO (aq, undissoc)O=S=O-322.83± 0.14kJ/mol64.0648 ±
0.0060
7446-09-5*1000
50.8 Sulfurous acidS(O)(OH)2 (aq, undissoc)O=S(O)O-608.63± 0.14kJ/mol82.0801 ±
0.0061
7782-99-2*1000
50.7 Sulfuric acidOS(O)(OH)2 (cr,l)OS(=O)(=O)O-811.82-813.81± 0.13kJ/mol98.0795 ±
0.0061
7664-93-9*500
49.5 SulfurS (g)[S]276.89279.13± 0.14kJ/mol32.0660 ±
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
0.5988766.1 OS(O)O (cr,l) → OS(O)O (g) ΔrH°(298.15 K) = 58.79 ± 0.40 kJ/molNBS Tables 1989
0.4338759.1 OS(O)O (g) → [OS(O)O]+ (g) ΔrH°(0 K) = 12.828 ± 0.010 eVNorwood 1991
0.4338759.3 OS(O)O (g) → [OS(O)O]+ (g) ΔrH°(0 K) = 12.82 ± 0.01 eVLloyd 1976
0.3928768.1 OS(O)O (l) → OS(O)O (g) ΔrH°(298.15 K) = 45.32 ± 0.40 kJ/molNBS Tables 1989
0.3148760.9 [OS(O)O]- (g) → OS(O)O (g) ΔrH°(0 K) = 2.203 ± 0.050 eVRuscic W1RO
0.2948772.14 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(925 K) = -11.77 ± 0.36 kJ/molKapustinskii 1936, Kapustinskii 1936a, Gurvich TPIS, 3rd Law
0.2118760.6 [OS(O)O]- (g) → OS(O)O (g) ΔrH°(0 K) = 2.264 ± 0.061 eVRuscic G4
0.2078780.4 OSOO (g, cis) → OS(O)O (g) ΔrH°(0 K) = -87.99 ± 1.2 kcal/molRuscic W1RO
0.2068786.4 S(OOO) (g) → OS(O)O (g) ΔrH°(0 K) = -156.57 ± 1.2 kcal/molRuscic W1RO
0.1908772.10 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(985 K) = -6.44 ± 0.36 (×1.242) kJ/molBodenstein 1905, Gurvich TPIS, 3rd Law
0.1908969.4 OS(OH)O (g) OS(O)O (g) → OHS(O)(O)O (g, staggered) OSO (g) ΔrH°(0 K) = -2.20 ± 0.85 kcal/molRuscic W1RO
0.1888783.4 OS(OO) (g) → OS(O)O (g) ΔrH°(0 K) = -62.23 ± 1.2 kcal/molRuscic W1RO
0.1698969.1 OS(OH)O (g) OS(O)O (g) → OHS(O)(O)O (g, staggered) OSO (g) ΔrH°(0 K) = -3.57 ± 0.90 kcal/molRuscic G3X
0.1608783.2 OS(OO) (g) → OS(O)O (g) ΔrH°(0 K) = -61.62 ± 1.3 kcal/molRuscic G4
0.1528772.12 OSO (g) + 1/2 O2 (g) → OS(O)O (g) ΔrG°(940 K) = -10.4 ± 0.5 kJ/molTaylor 1931, Gurvich TPIS, 3rd Law
0.1518786.1 S(OOO) (g) → OS(O)O (g) ΔrH°(0 K) = -155.94 ± 1.4 kcal/molRuscic G3X
0.1418786.2 S(OOO) (g) → OS(O)O (g) ΔrH°(0 K) = -154.73 ± 1.3 (×1.114) kcal/molRuscic G4
0.1388837.8 OS(O)(OH)2 (g) → H2O (g) OS(O)O (g) ΔrG°(670 K) = -1.9 ± 3.0 kJ/molBodenstein 1909, Bodenstein 1909a, Gurvich TPIS, 3rd Law, est unc
0.1388783.1 OS(OO) (g) → OS(O)O (g) ΔrH°(0 K) = -62.17 ± 1.4 kcal/molRuscic G3X
0.1388973.7 [OS(OH)O]+ (g) CO (g) → OS(O)O (g) [HCO]+ (g) ΔrH°(0 K) = -0.27 ± 0.8 kcal/molRuscic 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 21st 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1997229]
4   N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban
Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation
J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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   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]
8   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]).
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.