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].

Dimethyl sulfide cation

Formula: [CH3SCH3]+ (g)

CAS RN: 34480-65-4

ATcT ID: 34480-65-4*0

SMILES: C[S+]C

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

InChIKey: FAMVJNKPSUFPFF-UHFFFAOYSA-N

Hills Formula: C2H6S1+

2D Image:

Aliases: [CH3SCH3]+; Dimethyl sulfide cation; Dimethyl sulfide ion (1+); CH3SCH3+

Relative Molecular Mass: 62.1345 ± 0.0062

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
817.85	802.10	± 0.48	kJ/mol

3D Image of [CH3SCH3]+ (g)

spin ON spin OFF

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

The 10 contributors listed below account for 91.2% 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
27.4	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
21.9	9807.1	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 70062 ± 40 cm-1	McDiarmid 1974, est unc
21.5	9807.3	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.685 ± 0.005 eV	Watanabe 1962
5.9	9812.1	CH3SCH3 (cr,l) → CH3SCH3 (g)	Δ_rH°(298.15 K) = 27.99 ± 0.14 kJ/mol	Majer 1985
4.1	9813.1	CH3SCH3 (cr,l) → CH3CH2SH (cr,l)	Δ_rH°(298.15 K) = -1.98 ± 0.13 kcal/mol	McCullough 1957a
2.4	9807.2	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 70115 ± 120 cm-1	Scott 1973, est unc
2.3	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
2.0	9416.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
1.6	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
1.5	9563.1	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 [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
72.6	Dimethyl sulfide	CH3SCH3 (g)	-20.24	-36.75	± 0.35	kJ/mol	62.1350 ± 0.0062	75-18-3*0
67.4	Dimethyl sulfide	CH3SCH3 (cr,l)	-63.12	-64.72	± 0.33	kJ/mol	62.1350 ± 0.0062	75-18-3*500
41.2	Dimethylsulfoxide	CH3S(O)CH3 (l)		-203.59	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*590
41.2	Dimethylsulfoxide	CH3S(O)CH3 (cr,l)	-201.94	-203.59	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*500
36.1	Dimethylsulfoxide	CH3S(O)CH3 (g)	-131.92	-150.57	± 0.57	kJ/mol	78.1344 ± 0.0062	67-68-5*0
28.9	Ethanethiol	CH3CH2SH (cr,l)	-71.49	-73.10	± 0.37	kJ/mol	62.1350 ± 0.0062	75-08-1*500
28.2	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
27.9	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
27.9	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
27.6	Ethanethiol	CH3CH2SH (g)	-28.76	-45.58	± 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
0.465	9807.1	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 70062 ± 40 cm-1	McDiarmid 1974, est unc
0.457	9807.3	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.685 ± 0.005 eV	Watanabe 1962
0.051	9807.2	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 70115 ± 120 cm-1	Scott 1973, est unc
0.007	9807.10	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.688 ± 0.040 eV	Ruscic W1RO
0.004	9807.4	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.67 ± 0.05 eV	Mollere 1973, est unc
0.004	9807.6	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.68 ± 0.05 eV	Cullen 1969, est unc
0.004	9807.5	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.70 ± 0.05 eV	Bunzli 1973, est unc
0.002	9807.8	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.678 ± 0.073 eV	Ruscic G4
0.001	9807.7	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.691 ± 0.093 eV	Ruscic G3X
0.001	9807.9	CH3SCH3 (g) → [CH3SCH3]+ (g)	Δ_rH°(0 K) = 8.694 ± 0.099 eV	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. 1.176 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.