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].

Methanethiol cation

Formula: [CH3SH]+ (g)

CAS RN: 53369-41-8

ATcT ID: 53369-41-8*0

SMILES: [CH3+]S

InChI: InChI=1S/CH4S/c1-2/h2H,1H3/q+1

InChIKey: FLNYJGGYDGHDRE-UHFFFAOYSA-N

Hills Formula: C1H4S1+

2D Image:

Aliases: [CH3SH]+; Methanethiol cation; Methanethiol ion (1+); Mercaptomethane cation; Mercaptomethane ion (1+); Methyl mercaptane cation; Methyl mercaptane ion (1+)

Relative Molecular Mass: 48.1079 ± 0.0061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
901.89	891.85	± 0.46	kJ/mol

3D Image of [CH3SH]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3SH]+ (g)

The 18 contributors listed below account for 90.1% of the provenance of Δ_fH° of [CH3SH]+ (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
49.2	9785.1	CH3SH (cr,l) + 7/2 O2 (g) → CO2 (g) + H2O (cr,l) + OS(O)(OH)2 (aq, 30 H2O)	Δ_rH°(298.15 K) = -363.49 ± 0.12 kcal/mol	Good 1961, Good 1961
6.6	9786.1	CH3SH (cr,l) → CH3SH (g)	Δ_rH°(298.15 K) = 24.01 ± 0.25 kJ/mol	ThermoData 2004
5.0	9810.4	CH3SCH3 (g) + H2S (g) → 2 CH3SH (g)	Δ_rH°(0 K) = 3.52 ± 0.85 kcal/mol	Ruscic W1RO
4.5	9810.1	CH3SCH3 (g) + H2S (g) → 2 CH3SH (g)	Δ_rH°(0 K) = 3.60 ± 0.90 kcal/mol	Ruscic G3X
4.5	9810.2	CH3SCH3 (g) + H2S (g) → 2 CH3SH (g)	Δ_rH°(0 K) = 3.54 ± 0.90 kcal/mol	Ruscic G4
3.6	9810.3	CH3SCH3 (g) + H2S (g) → 2 CH3SH (g)	Δ_rH°(0 K) = 3.62 ± 1.00 kcal/mol	Ruscic CBS-n
2.3	9786.2	CH3SH (cr,l) → CH3SH (g)	Δ_rH°(279.12 K) = 5.872 ± 0.10 kcal/mol	Russell 1942, Good 1961, Good 1961, est unc
2.1	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	9781.1	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 76262 ± 5 cm-1	Cheung 1996a
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
1.2	9783.4	CH3SH (g) + H2O (g) → CH3OH (g) + H2S (g)	Δ_rH°(0 K) = 10.43 ± 0.9 kcal/mol	Ruscic W1RO
1.1	9804.4	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.89 ± 0.85 kcal/mol	Ruscic W1RO
1.1	9563.2	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
1.1	9805.4	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.15 ± 0.85 kcal/mol	Ruscic W1RO
1.0	9804.2	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.97 ± 0.90 kcal/mol	Ruscic G4
1.0	9804.1	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.09 ± 0.90 kcal/mol	Ruscic G3X
0.9	9805.1	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.10 ± 0.90 kcal/mol	Ruscic G3X
0.9	9805.2	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.03 ± 0.90 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3SH]+ (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
99.1	Methanethiol	CH3SH (g)	-10.39	-20.66	± 0.46	kJ/mol	48.1085 ± 0.0061	74-93-1*0
88.4	Methanethiol	CH3SH (cr,l)	-46.76	-44.57	± 0.44	kJ/mol	48.1085 ± 0.0061	74-93-1*500
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 30 H2O)		-885.87	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*820
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
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 50 H2O)		-886.66	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*822
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 800 H2O)		-891.62	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*837
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 1000 H2O)		-892.23	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*839
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 40 H2O)		-886.35	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*821
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 75 H2O)		-887.18	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*825
26.8	Sulfuric acid	OS(O)(OH)2 (aq, 700 H2O)		-891.25	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*835

Most Influential reactions involving [CH3SH]+ (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
0.978	9781.1	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 76262 ± 5 cm-1	Cheung 1996a
0.010	9781.4	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.449 ± 0.005 (×1.215) eV	Kutina 1982a, est unc
0.003	9781.3	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.446 ± 0.010 eV	Nourbakhsh 1991
0.002	9781.2	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 76168 ± 35 (×2.65) cm-1	Price 1950, est unc
0.001	9781.5	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.440 ± 0.005 (×3.018) eV	Watanabe 1962
0.001	9781.6	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.44 ± 0.01 (×1.509) eV	Akopyan 1970a
0.000	9781.7	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.44 ± 0.02 eV	Ogata 1973, Ogata 1972, est unc
0.000	9781.13	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.451 ± 0.040 eV	Ruscic W1RO
0.000	9781.9	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.42 ± 0.05 eV	Frost 1972, est unc
0.000	9781.8	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.41 ± 0.05 eV	Kroto 1972
0.000	9781.11	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.444 ± 0.073 eV	Ruscic G4
0.000	9781.10	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.443 ± 0.093 eV	Ruscic G3X
0.000	9781.12	CH3SH (g) → [CH3SH]+ (g)	Δ_rH°(0 K) = 9.448 ± 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.