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].

Ethanethiol

Formula: CH3CH2SH (g)

CAS RN: 75-08-1

ATcT ID: 75-08-1*0

SMILES: CCS

InChI: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3

Hills Formula: C2H6S1

2D Image:

Aliases: CH3CH2SH; Ethanethiol; Ethyl hydrosulfide; Ethyl mercaptan; Ethyl thioalcohol; Mercaptoethane; NSC 93877; Thioethanol; Thioethyl alcohol; InChiKey=DNJIEGIFACGWOD-UHFFFAOYSA-N

Relative Molecular Mass: 62.1350 ± 0.0062

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-28.74	-45.57	± 0.38	kJ/mol

3D Image of CH3CH2SH (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2SH (g)

The 13 contributors listed below account for 90.2% of the provenance of Δ_fH° of CH3CH2SH (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
49.3	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
15.5	9999.1	CH3SCH3 (cr,l) → CH3CH2SH (cr,l)	Δ_rH°(298.15 K) = -1.98 ± 0.13 kcal/mol	McCullough 1957a
8.3	9988.1	CH3CH2SH (cr,l) → CH3CH2SH (g)	Δ_rH°(298.15 K) = 27.52 ± 0.12 kJ/mol	Majer 1985
5.6	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
3.2	9602.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
2.3	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
1.7	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
0.8	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
0.7	9989.5	CH3CH2SH (g) → [CH3CH2]+ (g) + SH (g)	Δ_rH°(0 K) = 11.280 ± 0.040 eV	Ruscic W1RO
0.7	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
0.6	9990.4	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.89 ± 0.85 kcal/mol	Ruscic W1RO
0.6	9991.4	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.15 ± 0.85 kcal/mol	Ruscic W1RO
0.5	9990.1	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.09 ± 0.90 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2SH (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
94.9	Ethanethiol	CH3CH2SH (cr,l)	-71.48	-73.08	± 0.37	kJ/mol	62.1350 ± 0.0062	75-08-1*500
64.5	Ethanethiol cation	[CH3CH2SH]+ (g)	867.12	850.96	± 0.59	kJ/mol	62.1345 ± 0.0062	69762-64-7*0
40.7	Dimethyl sulfide	CH3SCH3 (cr,l)	-63.11	-64.71	± 0.33	kJ/mol	62.1350 ± 0.0062	75-18-3*500
38.1	Dimethyl sulfide	CH3SCH3 (g)	-20.22	-36.74	± 0.35	kJ/mol	62.1350 ± 0.0062	75-18-3*0
35.1	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
34.8	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
34.7	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
34.3	Sulfuric acid	OS(O)(OH)2 (aq, 45 H2O)		-886.51	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*906
34.2	Sulfuric acid	OS(O)(OH)2 (aq, 100 H2O)		-887.52	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*828
34.2	Sulfuric acid	OS(O)(OH)2 (aq, 50 H2O)		-886.66	± 0.13	kJ/mol	98.0795 ± 0.0061	7664-93-9*822

Most Influential reactions involving CH3CH2SH (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
0.990	9988.1	CH3CH2SH (cr,l) → CH3CH2SH (g)	Δ_rH°(298.15 K) = 27.52 ± 0.12 kJ/mol	Majer 1985
0.869	9985.1	CH3CH2SH (g) → [CH3CH2SH]+ (g)	Δ_rH°(0 K) = 9.285 ± 0.005 eV	Watanabe 1962
0.054	9985.2	CH3CH2SH (g) → [CH3CH2SH]+ (g)	Δ_rH°(0 K) = 9.28 ± 0.02 eV	Traeger 1984a, est unc
0.054	9985.3	CH3CH2SH (g) → [CH3CH2SH]+ (g)	Δ_rH°(0 K) = 9.29 ± 0.02 eV	Ogata 1973, est unc
0.025	9991.4	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.15 ± 0.85 kcal/mol	Ruscic W1RO
0.023	9990.4	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.89 ± 0.85 kcal/mol	Ruscic W1RO
0.022	9991.1	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.10 ± 0.90 kcal/mol	Ruscic G3X
0.022	9991.2	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.03 ± 0.90 kcal/mol	Ruscic G4
0.020	9990.2	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.97 ± 0.90 kcal/mol	Ruscic G4
0.020	9990.1	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.09 ± 0.90 kcal/mol	Ruscic G3X
0.018	9991.3	CH3CH2SH (g) + CH3OH (g) → CH3SH (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -2.00 ± 1.00 kcal/mol	Ruscic CBS-n
0.016	9990.3	CH3CH2SH (g) + CH3CH3 (g) → CH3SH (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.06 ± 1.00 kcal/mol	Ruscic CBS-n
0.015	9989.5	CH3CH2SH (g) → [CH3CH2]+ (g) + SH (g)	Δ_rH°(0 K) = 11.280 ± 0.040 eV	Ruscic W1RO
0.013	9985.7	CH3CH2SH (g) → [CH3CH2SH]+ (g)	Δ_rH°(0 K) = 9.286 ± 0.040 eV	Ruscic W1RO
0.006	9995.4	CH3SCH3 (g) → CH3CH2SH (g)	Δ_rH°(0 K) = -2.04 ± 1.2 kcal/mol	Ruscic W1RO
0.005	9995.2	CH3SCH3 (g) → CH3CH2SH (g)	Δ_rH°(0 K) = -1.73 ± 1.3 kcal/mol	Ruscic G4
0.004	9995.1	CH3SCH3 (g) → CH3CH2SH (g)	Δ_rH°(0 K) = -2.07 ± 1.4 kcal/mol	Ruscic G3X
0.004	9989.3	CH3CH2SH (g) → [CH3CH2]+ (g) + SH (g)	Δ_rH°(0 K) = 11.279 ± 0.073 eV	Ruscic G4
0.004	9985.5	CH3CH2SH (g) → [CH3CH2SH]+ (g)	Δ_rH°(0 K) = 9.269 ± 0.073 eV	Ruscic G4
0.003	9995.3	CH3SCH3 (g) → CH3CH2SH (g)	Δ_rH°(0 K) = -2.08 ± 1.6 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.