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].

Sulfite

Formula: [OS(O)O]-2 (aq)

CAS RN: 14265-45-3

ATcT ID: 14265-45-3*800

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

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

InChIKey: CZURQGIORMGQRP-UHFFFAOYSA-N

Hills Formula: O3S1-2

2D Image:

Aliases: [OS(O)O]-2; Sulfite; Trioxosulfate dianion; Trioxosulfate ion (2-); Sulphite; OS(O)O-2; [SO3]-2; SO3-2

Relative Molecular Mass: 80.0653 ± 0.0061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-635.24	± 0.15	kJ/mol

Top contributors to the provenance of Δ_fH° of [OS(O)O]-2 (aq)

The 11 contributors listed below account for 91.3% of the provenance of Δ_fH° of [OS(O)O]-2 (aq).

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
24.4	9602.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
13.0	9749.1	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
10.2	9867.1	OSO (aq, undissoc) + H2O (cr,l) → [OS(OH)O]- (aq, undissoc) + H+ (aq)	Δ_rG°(298.15 K) = 10.508 ± 0.05 kJ/mol	Kawazuishi 1987
10.2	9868.1	[OS(OH)O]- (aq, undissoc) → [OS(O)O]-2 (aq) + H+ (aq)	Δ_rG°(298.15 K) = 41.263 ± 0.05 kJ/mol	Kawazuishi 1987
9.9	9609.1	OSO (g) → OSO (aq, undissoc)	Δ_rG°(298.15 K) = -0.738 ± 0.05 kJ/mol	Young 1983
9.6	9749.2	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
3.8	9788.1	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
3.1	9587.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.874) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
2.6	9748.1	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
2.2	9587.4	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
1.8	9749.3	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 [OS(O)O]-2 (aq)

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°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
94.5	Hydrogen sulfite	[OS(OH)O]- (aq, undissoc)	-631.83	± 0.15	kJ/mol	81.0727 ± 0.0061	15181-46-1*1000
88.6	Sulfurous acid	S(O)(OH)2 (aq, undissoc)	-606.49	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*1000
87.4	Sulfur dioxide	OSO (aq, undissoc)	-320.69	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
84.9	Sulfurous acid	S(O)(OH)2 (aq, 2500 H2O)	-617.29	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*898
84.8	Sulfurous acid	S(O)(OH)2 (aq, 1000 H2O)	-614.89	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*839
84.8	Sulfurous acid	S(O)(OH)2 (aq, 500 H2O)	-613.26	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*833
84.8	Sulfurous acid	S(O)(OH)2 (aq, 250 H2O)	-611.78	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*908
84.8	Sulfurous acid	S(O)(OH)2 (aq, 150 H2O)	-610.81	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*829
84.8	Sulfurous acid	S(O)(OH)2 (aq, 100 H2O)	-610.09	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*828
84.8	Sulfurous acid	S(O)(OH)2 (aq, 3000 H2O)	-617.78	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*842

Most Influential reactions involving [OS(O)O]-2 (aq)

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
0.958	9868.1	[OS(OH)O]- (aq, undissoc) → [OS(O)O]-2 (aq) + H+ (aq)	Δ_rG°(298.15 K) = 41.263 ± 0.05 kJ/mol	Kawazuishi 1987
0.026	9868.2	[OS(OH)O]- (aq, undissoc) → [OS(O)O]-2 (aq) + H+ (aq)	Δ_rH°(298.15 K) = -3.410 ± 0.30 kJ/mol	Kawazuishi 1987
0.015	9868.3	[OS(OH)O]- (aq, undissoc) → [OS(O)O]-2 (aq) + H+ (aq)	Δ_rG°(298.15 K) = 41.23 ± 0.40 kJ/mol	NBS Tables 1989

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.