Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Sulfur trioxide anion

Formula: [OS(O)O]- (g)

CAS RN: 12210-38-7

ATcT ID: 12210-38-7*0

SMILES: O=[S-](=O)=O

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

InChIKey: HMIIOTJRQSFDBQ-UHFFFAOYSA-N

Hills Formula: O3S1-

2D Image:

Aliases: [OS(O)O]-; Sulfur trioxide anion; Sulfur trioxide ion (1-); Sulfite anion; Sulfite ion (1-); Trioxosulfate; Trioxosulfate ion; Trioxosulfate anion; Trioxosulfate ion (1-); OS(O)O-; [S(O)(O)O]-; S(O)(O)O-; [SO3]-; SO3-

Relative Molecular Mass: 80.0647 ± 0.0061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-603.0	-608.6	± 2.3	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 10 contributors listed below account for 90.1% of the provenance of Δ_fH° 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
22.2	9639.9	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.203 ± 0.050 eV	Ruscic W1RO
14.9	9639.6	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.264 ± 0.061 eV	Ruscic G4
8.5	9963.4	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 24.36 ± 1.50 kcal/mol	Ruscic W1RO
8.2	9639.3	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.203 ± 0.082 eV	Ruscic G3B3
7.6	9639.4	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.271 ± 0.085 eV	Ruscic G3
7.6	9639.5	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.217 ± 0.085 eV	Ruscic G3X
7.5	9963.2	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 25.29 ± 1.60 kcal/mol	Ruscic G4
6.5	9639.8	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.275 ± 0.092 eV	Ruscic CBS-n
4.1	9963.3	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 25.30 ± 2.16 kcal/mol	Ruscic CBS-n
2.5	9963.1	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 27.27 ± 1.72 (×1.61) kcal/mol	Ruscic G3X

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
55.7	Sulfite	[OS(O)O]-2 (g)	-273.7	-279.2	± 4.2	kJ/mol	80.0653 ± 0.0061	14265-45-3*0
26.0	Sulfate	[OS(O)(O)O]-2 (g)	-599.7	-608.4	± 1.8	kJ/mol	96.0647 ± 0.0061	14808-79-8*0
16.9	Dioxoperoxysulfate dianion	[OS(O)OO]-2 (g, C1)	-209.1	-214.8	± 2.1	kJ/mol	96.0647 ± 0.0061	14808-79-81
16.9	Dioxoperoxysulfate dianion	[OS(O)OO]-2 (g)	-209.1	-214.8	± 2.1	kJ/mol	96.0647 ± 0.0061	14808-79-80
16.4	Hydrogen sulfate	[OHS(O)(O)O]- (g)	-944.0	-954.4	± 1.4	kJ/mol	97.0721 ± 0.0061	14996-02-2*0
12.4	Dioxoperoxysulfate dianion	[OS(O)OO]-2 (g, Cs)	-186.5	-192.2	± 2.9	kJ/mol	96.0647 ± 0.0061	14808-79-82
12.1	Sulfate monoanion	[OS(O)(O)O]- (g)	-736.9	-744.6	± 2.2	kJ/mol	96.0641 ± 0.0061	12143-45-2*0
10.8	3,3-Dioxidedioxathiirane	OS(OO)O (g, singlet C2v)	-257.1	-265.2	± 1.4	kJ/mol	96.0636 ± 0.0061	1177730-84-5*2
10.8	3,3-Dioxidedioxathiirane	OS(OO)O (g)	-257.1	-265.2	± 1.4	kJ/mol	96.0636 ± 0.0061	1177730-84-5*0
10.4	Dioxoperoxysulfate	[OS(O)OO]- (g, C1)	-502.6	-506.5	± 2.0	kJ/mol	96.0641 ± 0.0061	103613-08-7*1

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
0.502	9640.4	[OS(O)O]-2 (g) → [OS(O)O]- (g)	Δ_rH°(0 K) = -3.437 ± 0.050 eV	Ruscic W1RO
0.260	9640.2	[OS(O)O]-2 (g) → [OS(O)O]- (g)	Δ_rH°(0 K) = -3.344 ± 0.061 (×1.139) eV	Ruscic G4
0.224	9639.9	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.203 ± 0.050 eV	Ruscic W1RO
0.174	9640.1	[OS(O)O]-2 (g) → [OS(O)O]- (g)	Δ_rH°(0 K) = -3.397 ± 0.085 eV	Ruscic G3X
0.158	9963.4	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 24.36 ± 1.50 kcal/mol	Ruscic W1RO
0.150	9639.6	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.264 ± 0.061 eV	Ruscic G4
0.139	9963.2	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 25.29 ± 1.60 kcal/mol	Ruscic G4
0.083	9639.3	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.203 ± 0.082 eV	Ruscic G3B3
0.077	9639.4	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.271 ± 0.085 eV	Ruscic G3
0.077	9639.5	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.217 ± 0.085 eV	Ruscic G3X
0.076	9963.3	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 25.30 ± 2.16 kcal/mol	Ruscic CBS-n
0.066	9639.8	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.275 ± 0.092 eV	Ruscic CBS-n
0.062	9640.3	[OS(O)O]-2 (g) → [OS(O)O]- (g)	Δ_rH°(0 K) = -3.553 ± 0.092 (×1.542) eV	Ruscic CBS-n
0.046	9963.1	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 27.27 ± 1.72 (×1.61) kcal/mol	Ruscic G3X
0.014	9639.7	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 2.310 ± 0.20 eV	Ruscic CBS-n
0.009	9639.1	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 1.97 ± 0.1 (×2.43) eV	Dobrin 2000
0.005	9639.2	[OS(O)O]- (g) → OS(O)O (g)	Δ_rH°(0 K) = 1.9 ± 0.1 (×3.152) eV	Gleason 1987, Miller 1995a
0.002	9652.1	[OS(O)O]- (g) + OSO (g) → OS(O)O (g) + [OSO]- (g)	Δ_rH°(0 K) = 0.62 ± 0.50 eV	Rothe 1975, note unc3
0.001	9654.1	[OS(O)O]- (g) + O2 (g) → OS(O)O (g) + [O2]- (g)	Δ_rH°(0 K) = 1.20 ± 0.50 (×1.139) eV	Rothe 1975, note unc3
0.001	9653.1	OS(O)O (g) + [OOO]- (g) → [OS(O)O]- (g) + OOO (g)	Δ_rH°(0 K) = 0.48 ± 0.50 (×1.189) eV	Rothe 1975, note unc3

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.