Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Oxosulfate

Formula: [SO]- (g)

CAS RN: 12269-52-2

ATcT ID: 12269-52-2*0

SMILES: [S-]=O

InChI: InChI=1S/OS/c1-2/q-1

InChIKey: YDTOBKDNPZNIGM-UHFFFAOYSA-N

Hills Formula: O1S1-

2D Image:

Aliases: [SO]-; Oxosulfate; Oxosulfate ion; Oxosulfate anion; Oxosulfate ion (1-); Sulfur monoxide anion; Sulfur monoxide ion (1-); Sulfur oxide anion; Sulfur oxide ion (1-)

Relative Molecular Mass: 48.0659 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-102.66	-101.89	± 0.50	kJ/mol

3D Image of [SO]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [SO]- (g)

The 1 contributors listed below account for 91.6% of the provenance of Δ_fH° of [SO]- (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
91.6	9392.1	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.125 ± 0.005 eV	Polak 1991

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [SO]- (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
24.7	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
24.7	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
24.4	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
24.3	Sulfonyl cation	[OSO]+ (g)	897.01	894.74	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0
23.0	Sulfuric acid	OS(O)(OH)2 (cr,l)	-811.89	-813.88	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*500
22.9	Sulfur dioxide	OSO (aq, undissoc)		-320.69	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
22.6	Sulfurous acid	S(O)(OH)2 (aq, undissoc)		-606.50	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*1000
22.4	Sulfuric acid	OS(O)(OH)2 (aq, 1000 H2O)		-892.23	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*839
22.4	Sulfuric acid	OS(O)(OH)2 (aq, 100 H2O)		-887.53	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*828
22.4	Sulfuric acid	OS(O)(OH)2 (aq, 75 H2O)		-887.18	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*825

Most Influential reactions involving [SO]- (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
0.976	9392.1	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.125 ± 0.005 eV	Polak 1991
0.009	9392.9	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.126 ± 0.050 eV	Ruscic W1RO
0.004	9392.6	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.196 ± 0.061 (×1.164) eV	Ruscic G4
0.003	9392.5	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.169 ± 0.085 eV	Ruscic G3X
0.002	9392.8	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.194 ± 0.092 eV	Ruscic CBS-n
0.002	9392.2	[SO]- (g) → SO (g)	Δ_rH°(0 K) = 1.12 ± 0.10 eV	Kraus 1961

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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.