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].

Dimethyl sulfide

Formula: CH3SCH3 (g)

CAS RN: 75-18-3

ATcT ID: 75-18-3*0

SMILES: CSC

InChI: InChI=1S/C2H6S/c1-3-2/h1-2H3

InChIKey: QMMFVYPAHWMCMS-UHFFFAOYSA-N

Hills Formula: C2H6S1

2D Image:

Aliases: CH3SCH3; Dimethyl sulfide; (Methylsulfanyl)methane; 1,1'-Thiobismethane

Relative Molecular Mass: 62.1350 ± 0.0062

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-20.22	-36.74	± 0.35	kJ/mol

3D Image of CH3SCH3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3SCH3 (g)

The 11 contributors listed below account for 90.8% of the provenance of Δ_fH° of CH3SCH3 (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
52.0	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
11.2	9998.1	CH3SCH3 (cr,l) → CH3SCH3 (g)	Δ_rH°(298.15 K) = 27.99 ± 0.14 kJ/mol	Majer 1985
7.9	9999.1	CH3SCH3 (cr,l) → CH3CH2SH (cr,l)	Δ_rH°(298.15 K) = -1.98 ± 0.13 kcal/mol	McCullough 1957a
4.4	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
3.8	9602.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
3.1	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
2.8	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
2.1	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
1.2	9998.3	CH3SCH3 (cr,l) → CH3SCH3 (g)	Δ_rH°(298.15 K) = 6.655 ± 0.10 kcal/mol	McCullough 1957a, est unc
1.0	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.8	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3SCH3 (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
92.7	Dimethyl sulfide	CH3SCH3 (cr,l)	-63.11	-64.71	± 0.33	kJ/mol	62.1350 ± 0.0062	75-18-3*500
72.6	Dimethyl sulfide cation	[CH3SCH3]+ (g)	817.86	802.11	± 0.48	kJ/mol	62.1345 ± 0.0062	34480-65-4*0
56.7	Dimethylsulfoxide	CH3S(O)CH3 (l)		-203.58	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*590
56.7	Dimethylsulfoxide	CH3S(O)CH3 (cr,l)	-201.92	-203.58	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*500
49.6	Dimethylsulfoxide	CH3S(O)CH3 (g)	-131.91	-150.55	± 0.57	kJ/mol	78.1344 ± 0.0062	67-68-5*0
39.8	Ethanethiol	CH3CH2SH (cr,l)	-71.48	-73.08	± 0.37	kJ/mol	62.1350 ± 0.0062	75-08-1*500
38.8	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
38.5	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
38.4	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
38.1	Ethanethiol	CH3CH2SH (g)	-28.74	-45.57	± 0.38	kJ/mol	62.1350 ± 0.0062	75-08-1*0

Most Influential reactions involving CH3SCH3 (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
0.848	9998.1	CH3SCH3 (cr,l) → CH3SCH3 (g)	Δ_rH°(298.15 K) = 27.99 ± 0.14 kJ/mol	Majer 1985
0.465	9993.1	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 70062 ± 40 cm-1	McDiarmid 1974, est unc
0.457	9993.3	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.685 ± 0.005 eV	Watanabe 1962
0.161	10013.4	CH3S(OH)CH3 (g) → CH3SCH3 (g) + OH (g)	Δ_rH°(0 K) = 8.80 ± 1.50 kcal/mol	Ruscic W1RO
0.143	10002.4	CH3SCH2 (g) + CH3OCH3 (g) → CH3SCH3 (g) + CH3OCH2 (g)	Δ_rH°(0 K) = 2.66 ± 0.85 kcal/mol	Ruscic W1RO
0.142	10013.2	CH3S(OH)CH3 (g) → CH3SCH3 (g) + OH (g)	Δ_rH°(0 K) = 8.04 ± 1.60 kcal/mol	Ruscic G4
0.138	10003.4	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.65 ± 0.85 kcal/mol	Ruscic W1RO
0.128	10002.1	CH3SCH2 (g) + CH3OCH3 (g) → CH3SCH3 (g) + CH3OCH2 (g)	Δ_rH°(0 K) = 2.46 ± 0.90 kcal/mol	Ruscic G3X
0.128	10002.2	CH3SCH2 (g) + CH3OCH3 (g) → CH3SCH3 (g) + CH3OCH2 (g)	Δ_rH°(0 K) = 2.44 ± 0.90 kcal/mol	Ruscic G4
0.123	10003.2	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.19 ± 0.90 kcal/mol	Ruscic G4
0.123	10003.1	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.21 ± 0.90 kcal/mol	Ruscic G3X
0.123	10013.1	CH3S(OH)CH3 (g) → CH3SCH3 (g) + OH (g)	Δ_rH°(0 K) = 7.34 ± 1.72 kcal/mol	Ruscic G3X
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
0.103	10002.3	CH3SCH2 (g) + CH3OCH3 (g) → CH3SCH3 (g) + CH3OCH2 (g)	Δ_rH°(0 K) = 2.70 ± 1.00 kcal/mol	Ruscic CBS-n
0.099	10003.3	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.47 ± 1.00 kcal/mol	Ruscic CBS-n
0.095	9998.3	CH3SCH3 (cr,l) → CH3SCH3 (g)	Δ_rH°(298.15 K) = 6.655 ± 0.10 kcal/mol	McCullough 1957a, est unc
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
0.078	10013.3	CH3S(OH)CH3 (g) → CH3SCH3 (g) + OH (g)	Δ_rH°(0 K) = 8.97 ± 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

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.