Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Dimethylsulfoxide

Formula: CH3S(O)CH3 (cr,l)

CAS RN: 67-68-5

ATcT ID: 67-68-5*500

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
-201.94	-203.59	± 0.49	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3S(O)CH3 (cr,l)

The 6 contributors listed below account for 90.4% of the provenance of Δ_fH° of CH3S(O)CH3 (cr,l).

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
49.1	9822.1	CH3SCH3 (cr,l) + 1/2 O2 (g) → CH3S(O)CH3 (l)	Δ_rH°(291.15 K) = -33.26 ± 0.10 kcal/mol	Douglas 1946
21.4	9811.1	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
12.8	9819.1	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
3.3	9813.1	CH3SCH3 (cr,l) → CH3CH2SH (cr,l)	Δ_rH°(298.15 K) = -1.98 ± 0.13 kcal/mol	McCullough 1957a
1.9	9416.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
1.7	9801.1	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3S(O)CH3 (cr,l)

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
100.0	Dimethylsulfoxide	CH3S(O)CH3 (l)		-203.59	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*590
85.6	Dimethylsulfoxide	CH3S(O)CH3 (g)	-131.92	-150.57	± 0.57	kJ/mol	78.1344 ± 0.0062	67-68-5*0
60.7	Dimethyl sulfide	CH3SCH3 (cr,l)	-63.12	-64.72	± 0.33	kJ/mol	62.1350 ± 0.0062	75-18-3*500
56.7	Dimethyl sulfide	CH3SCH3 (g)	-20.24	-36.75	± 0.35	kJ/mol	62.1350 ± 0.0062	75-18-3*0
41.2	Dimethyl sulfide cation	[CH3SCH3]+ (g)	817.85	802.10	± 0.48	kJ/mol	62.1345 ± 0.0062	34480-65-4*0
27.4	Sulfuric acid dihydrate	(OS(O)(OH)2)(H2O)2 (cr,l)	-1422.15	-1426.94	± 0.14	kJ/mol	134.1100 ± 0.0063	13451-10-0*500
27.2	Sulfuric acid trihydrate	(OS(O)(OH)2)(H2O)3 (cr,l)	-1716.10	-1720.21	± 0.15	kJ/mol	152.1253 ± 0.0064	40835-65-2*500
27.1	Sulfuric acid monohydrate	(OS(O)(OH)2)(H2O) (cr,l)	-1126.33	-1127.48	± 0.13	kJ/mol	116.0948 ± 0.0062	10193-30-3*500
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 45 H2O)		-886.52	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*906
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 100 H2O)		-887.53	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*828

Most Influential reactions involving CH3S(O)CH3 (cr,l)

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
1.000	9821.1	CH3S(O)CH3 (l) → CH3S(O)CH3 (cr,l)	Δ_rH°(298.15 K) = 0 ± 0 cm-1	triv
0.478	9820.1	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(298.15 K) = 12.64 ± 0.10 kcal/mol	Douglas 1948
0.140	9819.1	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
0.119	9820.2	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(298.15 K) = 12.7 ± 0.20 kcal/mol	Nishimura 1972, est unc
0.083	9820.5	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(320 K) = 51.7 ± 1 kJ/mol	Stephenson 1987, est unc
0.083	9820.8	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(308 K) = 52.5 ± 1 kJ/mol	Meszaros 1969, est unc
0.083	9820.7	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(340 K) = 50.6 ± 1 kJ/mol	Jakli 1972, Boublik 1984, est unc
0.083	9820.6	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(308 K) = 52.3 ± 1 kJ/mol	Sassa 1974, est unc
0.021	9820.4	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(392 K) = 48.6 ± 2 kJ/mol	Dykyj 1999, est unc
0.021	9820.3	CH3S(O)CH3 (cr,l) → CH3S(O)CH3 (g)	Δ_rH°(368 K) = 48.1 ± 2 kJ/mol	Al-Najjar 2007, 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.