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].

Dimethylsulfoxide

Formula: CH3S(O)CH3 (g)

CAS RN: 67-68-5

ATcT ID: 67-68-5*0

SMILES: CS(=O)C

InChI: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

InChIKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N

Hills Formula: C2H6O1S1

2D Image:

Aliases: CH3S(O)CH3; Dimethylsulfoxide; (Methanesulfinyl)methane; Methylsulfinylmethane; Methyl sulfoxide; 1,1?-Sulfinylbis[methane]; Sulfinylbismethane; Demasorb; Demavet; Demeso; Demsodrox; Dimethyl sulphoxide; Dimexide; Dimexidum; Dipirartril-tropico; DMS 70; DMS 90; DMSO; DMSO Evol; Dolicur; Domoso; Dromisol; Durasorb; Gamasol 90; Herpid; Hyadur; Infiltrina; Kemsol; NSC 763; Rimso 50; Sclerosol; Somipront; SQ 9453; Syntexan; (CH3)2SO; OS(CH3)2; S(O)(CH3)2

Relative Molecular Mass: 78.1344 ± 0.0062

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-131.91	-150.55	± 0.57	kJ/mol

3D Image of CH3S(O)CH3 (g)

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Top contributors to the provenance of Δ_fH° of CH3S(O)CH3 (g)

The 13 contributors listed below account for 90.1% of the provenance of Δ_fH° of CH3S(O)CH3 (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
35.2	10008.1	CH3SCH3 (cr,l) + 1/2 O2 (g) → CH3S(O)CH3 (l)	Δ_rH°(291.15 K) = -33.26 ± 0.10 kcal/mol	Douglas 1946
16.3	9997.1	CH3SCH3 (cr,l) + 5 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -521.10 ± 0.08 kcal/mol	McCullough 1957a
11.6	10006.1	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(298.15 K) = 12.64 ± 0.10 kcal/mol	Douglas 1948
9.4	10005.1	CH3S(O)CH3 (cr,l) + 9/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -2043.43 ± 1.25 kJ/mol	Masuda 1994
2.9	10006.2	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(298.15 K) = 12.7 ± 0.20 kcal/mol	Nishimura 1972, est unc
2.5	9999.1	CH3SCH3 (cr,l) → CH3CH2SH (cr,l)	Δ_rH°(298.15 K) = -1.98 ± 0.13 kcal/mol	McCullough 1957a
2.0	10006.8	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(308 K) = 52.5 ± 1 kJ/mol	Meszaros 1969, est unc
2.0	10006.7	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(340 K) = 50.6 ± 1 kJ/mol	Jakli 1972, Boublik 1984, Boublik 1984, est unc
2.0	10006.6	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(308 K) = 52.3 ± 1 kJ/mol	Sassa 1974, est unc
2.0	10006.5	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(320 K) = 51.7 ± 1 kJ/mol	Stephenson 1987, est unc
1.4	9602.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
1.3	9987.1	CH3CH2SH (cr,l) + 5 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -519.12 ± 0.10 kcal/mol	McCullough 1957a
1.0	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3S(O)CH3 (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
85.6	Dimethylsulfoxide	CH3S(O)CH3 (cr,l)	-201.92	-203.58	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*500
85.6	Dimethylsulfoxide	CH3S(O)CH3 (l)		-203.58	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*590
52.9	Dimethyl sulfide	CH3SCH3 (cr,l)	-63.11	-64.71	± 0.33	kJ/mol	62.1350 ± 0.0062	75-18-3*500
49.6	Dimethyl sulfide	CH3SCH3 (g)	-20.22	-36.74	± 0.35	kJ/mol	62.1350 ± 0.0062	75-18-3*0
36.1	Dimethyl sulfide cation	[CH3SCH3]+ (g)	817.86	802.11	± 0.48	kJ/mol	62.1345 ± 0.0062	34480-65-4*0
23.9	Sulfuric acid dihydrate	(OS(O)(OH)2)(H2O)2 (cr,l)	-1422.14	-1426.93	± 0.14	kJ/mol	134.1100 ± 0.0063	13451-10-0*500
23.7	Sulfuric acid trihydrate	(OS(O)(OH)2)(H2O)3 (cr,l)	-1716.08	-1720.20	± 0.15	kJ/mol	152.1253 ± 0.0064	40835-65-2*500
23.6	Sulfuric acid monohydrate	(OS(O)(OH)2)(H2O) (cr,l)	-1126.32	-1127.48	± 0.13	kJ/mol	116.0948 ± 0.0062	10193-30-3*500
23.3	Sulfuric acid	OS(O)(OH)2 (aq, 45 H2O)		-886.51	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*906
23.3	Sulfuric acid	OS(O)(OH)2 (aq, 100 H2O)		-887.52	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*828

Most Influential reactions involving CH3S(O)CH3 (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
0.478	10006.1	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(298.15 K) = 12.64 ± 0.10 kcal/mol	Douglas 1948
0.161	10012.4	CH3S(OH)CH3 (g) → CH3S(O)CH3 (g) + H (g)	Δ_rH°(0 K) = 25.51 ± 1.50 kcal/mol	Ruscic W1RO
0.142	10012.2	CH3S(OH)CH3 (g) → CH3S(O)CH3 (g) + H (g)	Δ_rH°(0 K) = 25.56 ± 1.60 kcal/mol	Ruscic G4
0.123	10012.1	CH3S(OH)CH3 (g) → CH3S(O)CH3 (g) + H (g)	Δ_rH°(0 K) = 24.62 ± 1.72 kcal/mol	Ruscic G3X
0.119	10006.2	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(298.15 K) = 12.7 ± 0.20 kcal/mol	Nishimura 1972, est unc
0.105	10010.4	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.02 ± 0.85 kcal/mol	Ruscic W1RO
0.094	10010.1	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.54 ± 0.90 kcal/mol	Ruscic G3X
0.094	10010.2	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.10 ± 0.90 kcal/mol	Ruscic G4
0.083	10006.6	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(308 K) = 52.3 ± 1 kJ/mol	Sassa 1974, est unc
0.083	10006.5	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(320 K) = 51.7 ± 1 kJ/mol	Stephenson 1987, est unc
0.083	10006.8	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(308 K) = 52.5 ± 1 kJ/mol	Meszaros 1969, est unc
0.083	10006.7	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(340 K) = 50.6 ± 1 kJ/mol	Jakli 1972, Boublik 1984, Boublik 1984, est unc
0.078	10012.3	CH3S(OH)CH3 (g) → CH3S(O)CH3 (g) + H (g)	Δ_rH°(0 K) = 25.79 ± 2.16 kcal/mol	Ruscic CBS-n
0.076	10010.3	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 20.73 ± 1.00 kcal/mol	Ruscic CBS-n
0.021	10006.4	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(392 K) = 48.6 ± 2 kJ/mol	Dykyj 1999, est unc
0.021	10006.3	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(368 K) = 48.1 ± 2 kJ/mol	Al-Najjar 2007, est unc
0.006	10009.4	CH3S(O)CH3 (g) → CH3SCH3 (g) + O (g)	Δ_rH°(0 K) = 85.24 ± 1.50 kcal/mol	Ruscic W1RO
0.005	10009.2	CH3S(O)CH3 (g) → CH3SCH3 (g) + O (g)	Δ_rH°(0 K) = 84.59 ± 1.60 kcal/mol	Ruscic G4
0.004	10009.1	CH3S(O)CH3 (g) → CH3SCH3 (g) + O (g)	Δ_rH°(0 K) = 85.02 ± 1.72 kcal/mol	Ruscic G3X
0.003	10009.3	CH3S(O)CH3 (g) → CH3SCH3 (g) + O (g)	Δ_rH°(0 K) = 84.89 ± 2.16 kcal/mol	Ruscic CBS-n

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.