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].

Sulfuryl dichloride

Formula: OS(O)Cl2 (g)

CAS RN: 7791-25-5

ATcT ID: 7791-25-5*0

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

InChI: InChI=1S/Cl2O2S/c1-5(2,3)4

InChIKey: YBBRCQOCSYXUOC-UHFFFAOYSA-N

Hills Formula: Cl2O2S1

2D Image:

Aliases: OS(O)Cl2; Sulfonyl chloride; Sulfonyl dichloride; Sulfur oxychloride; Sulfur chloride oxide (SCl2O2); Sulfur chloride oxide (SO2Cl2); Sulfuric dichloride; Sulfuric oxychloride; Sulfuryl chloride; Sulfuryl dichloride; Sulphuryl dichloride; Sulphuryl chloride

Relative Molecular Mass: 134.9702 ± 0.0063

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-348.00	-354.16	± 0.75	kJ/mol

3D Image of OS(O)Cl2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of OS(O)Cl2 (g)

The 2 contributors listed below account for 92.1% of the provenance of Δ_fH° of OS(O)Cl2 (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
74.2	8793.4	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(298.15 K) = 13.84 ± 0.20 kcal/mol	Arii 1931, 3rd Law, JANAF 3
17.9	8793.2	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rG°(357 K) = -0.25 ± 0.30 (×1.354) kcal/mol	Londergan 1942, 3rd Law, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OS(O)Cl2 (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
23.7	Sulfuryl dichloride cation	[OS(O)Cl2]+ (g)	814.2	809.8	± 3.2	kJ/mol	134.9697 ± 0.0063	7791-25-50
21.6	Dichlorodioxosulfate	[OS(O)Cl2]- (g)	-604.8	-607.3	± 3.5	kJ/mol	134.9707 ± 0.0063	12599-04-1*0
16.9	Sulfur dioxide	OSO (g)	-294.14	-296.68	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
16.9	Sulfur monoxide	SO (g)	6.02	6.06	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
16.7	Oxosulfur	[SO]+ (g)	999.33	999.93	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
16.6	Sulfonyl cation	[OSO]+ (g)	897.07	894.80	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0
16.1	Sulfur dioxide	OSO (aq, undissoc)		-322.83	± 0.14	kJ/mol	64.0648 ± 0.0060	7446-09-5*1000
15.9	Sulfurous acid	S(O)(OH)2 (aq, undissoc)		-608.63	± 0.14	kJ/mol	82.0801 ± 0.0061	7782-99-2*1000
15.8	Sulfuric acid	OS(O)(OH)2 (cr,l)	-811.82	-813.81	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*500
15.4	Sulfuric acid	OS(O)(OH)2 (aq, 1000 H2O)		-892.17	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*839

Most Influential reactions involving OS(O)Cl2 (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
0.764	8793.4	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(298.15 K) = 13.84 ± 0.20 kcal/mol	Arii 1931, 3rd Law, JANAF 3
0.482	8790.4	[OS(O)Cl2]- (g) → OS(O)Cl2 (g)	Δ_rH°(0 K) = 2.654 ± 0.050 eV	Ruscic W1RO
0.397	8789.1	OS(O)Cl2 (g) → [OS(O)Cl2]+ (g)	Δ_rH°(0 K) = 12.02 ± 0.05 eV	Borkar 2010a, est unc
0.324	8790.2	[OS(O)Cl2]- (g) → OS(O)Cl2 (g)	Δ_rH°(0 K) = 2.654 ± 0.061 eV	Ruscic G4
0.186	8789.4	OS(O)Cl2 (g) → [OS(O)Cl2]+ (g)	Δ_rH°(0 K) = 12.028 ± 0.073 eV	Ruscic G4
0.185	8793.2	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rG°(357 K) = -0.25 ± 0.30 (×1.354) kcal/mol	Londergan 1942, 3rd Law, est unc
0.167	8790.1	[OS(O)Cl2]- (g) → OS(O)Cl2 (g)	Δ_rH°(0 K) = 2.664 ± 0.085 eV	Ruscic G3X
0.114	8789.3	OS(O)Cl2 (g) → [OS(O)Cl2]+ (g)	Δ_rH°(0 K) = 12.060 ± 0.093 eV	Ruscic G3X
0.101	8789.5	OS(O)Cl2 (g) → [OS(O)Cl2]+ (g)	Δ_rH°(0 K) = 12.055 ± 0.099 eV	Ruscic CBS-n
0.100	8789.6	OS(O)Cl2 (g) → [OS(O)Cl2]+ (g)	Δ_rH°(0 K) = 12.143 ± 0.040 (×2.484) eV	Ruscic W1RO
0.099	8789.2	OS(O)Cl2 (g) → [OS(O)Cl2]+ (g)	Δ_rH°(0 K) = 12.05 ± 0.10 eV	Chadwick 1973, est unc
0.026	8790.3	[OS(O)Cl2]- (g) → OS(O)Cl2 (g)	Δ_rH°(0 K) = 2.872 ± 0.092 (×2.327) eV	Ruscic CBS-n
0.013	8793.9	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(0 K) = 12.57 ± 1.50 kcal/mol	Ruscic W1RO
0.011	8793.7	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(0 K) = 12.66 ± 1.60 kcal/mol	Ruscic G4
0.010	8793.6	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(0 K) = 13.06 ± 1.72 kcal/mol	Ruscic G3X
0.007	8793.1	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rG°(357 K) = 0.4 ± 2.0 kcal/mol	Londergan 1942, 3rd Law
0.006	8793.8	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(0 K) = 12.31 ± 2.16 kcal/mol	Ruscic CBS-n
0.000	775.1	Cl- (g) + OS(O)Cl2 (g) → [Cl3]- (g) + OSO (g)	Δ_rH°(356 K) = 0.86 ± 0.50 (×22.63) kcal/mol	Robbiani 1979a, Robbiani 1979
0.000	8793.3	OS(O)Cl2 (g) → OSO (g) + Cl2 (g)	Δ_rH°(357 K) = 13.02 ± 8 kcal/mol	Londergan 1942, 2nd Law, est unc

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. 1.130 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.