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].

Carbon monosulfide

Formula: CS (g)

CAS RN: 2944-05-0

ATcT ID: 2944-05-0*0

SMILES: [C-]#[S+]

InChI: InChI=1S/CS/c1-2

InChIKey: DXHPZXWIPWDXHJ-UHFFFAOYSA-N

Hills Formula: C1S1

2D Image:

Aliases: CS; Carbon monosulfide; Sulfaniumylidynemethanide; Thiocarbonyl; Thioxomethylene; 767590-23-8

Relative Molecular Mass: 44.0767 ± 0.0061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
278.90	282.14	± 0.68	kJ/mol

3D Image of CS (g)

spin ON spin OFF

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

The 11 contributors listed below account for 90.4% of the provenance of Δ_fH° of CS (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
29.6	9837.1	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 59320 ± 100 cm-1	Bell 1972
26.9	9837.8	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.55 ± 0.30 kcal/mol	Karton 2011
12.6	9842.8	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 105.12 ± 0.30 kcal/mol	Karton 2011
7.7	9837.7	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.15 ± 0.56 kcal/mol	Karton 2011
3.6	9842.7	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 104.97 ± 0.56 kcal/mol	Karton 2011
2.6	9828.7	SCS (g) → C (g) + 2 S (g)	Δ_rH°(0 K) = 274.67 ± 0.30 kcal/mol	Karton 2011
2.6	9834.7	SCS (g) → C (g) + S2 (g)	Δ_rH°(0 K) = 172.97 ± 0.30 kcal/mol	Karton 2011
1.3	9837.6	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.16 ± 1.35 kcal/mol	Karton 2011
1.1	9416.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
1.0	9837.5	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 168.61 ± 1.50 kcal/mol	Ruscic W1RO
0.9	9837.3	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 170.67 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CS (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
87.2	Carbon monosulfide cation	[CS]+ (g)	1371.32	1374.56	± 0.78	kJ/mol	44.0762 ± 0.0061	12351-95-0*0
38.2	Carbon disulfide	SCS (g)	115.88	116.68	± 0.68	kJ/mol	76.1427 ± 0.0120	75-15-0*0
37.9	Carbon disulfide cation	[SCS]+ (g)	1088.27	1090.02	± 0.68	kJ/mol	76.1422 ± 0.0120	12539-80-9*0
37.4	Carbon disulfide	SCS (cr,l)	78.23	89.04	± 0.69	kJ/mol	76.1427 ± 0.0120	75-15-0*500
31.7	Carbon monosulfide anion	[CS]- (g)	259.1	262.9	± 2.2	kJ/mol	44.0772 ± 0.0061	12121-99-2*0
19.0	Monosulfur anion	S- (g)	76.42	78.48	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
19.0	Sulfur	S (g)	276.83	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
19.0	Monosulfur cation	S+ (g)	1276.42	1278.21	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
19.0	Disulfur	S2 (g)	127.37	127.68	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
18.6	Sulfur atom dication	[S]+2 (g)	3528.18	3531.88	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0

Most Influential reactions involving CS (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
1.000	9839.1	[CS]- (g) → CS (g)	Δ_rH°(0 K) = 0.205 ± 0.021 eV	Burnett 1982
0.430	9838.1	CS (g) → [CS]+ (g)	Δ_rH°(0 K) = 11.319 ± 0.006 eV	Coppens 1995
0.347	9842.8	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 105.12 ± 0.30 kcal/mol	Karton 2011
0.316	9838.2	CS (g) → [CS]+ (g)	Δ_rH°(0 K) = 11.318 ± 0.007 eV	Norwood 1991a
0.309	9837.1	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 59320 ± 100 cm-1	Bell 1972
0.280	9837.8	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.55 ± 0.30 kcal/mol	Karton 2011
0.154	9838.3	CS (g) → [CS]+ (g)	Δ_rH°(0 K) = 11.33 ± 0.01 eV	Drowart 1977
0.099	9842.7	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 104.97 ± 0.56 kcal/mol	Karton 2011
0.080	9837.7	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.15 ± 0.56 kcal/mol	Karton 2011
0.038	9838.4	CS (g) → [CS]+ (g)	Δ_rH°(0 K) = 11.33 ± 0.02 eV	King 1972
0.038	9838.5	CS (g) → [CS]+ (g)	Δ_rH°(0 K) = 11.34 ± 0.02 eV	Frost 1972
0.017	9842.6	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 105.08 ± 1.35 kcal/mol	Karton 2011
0.013	9842.5	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 104.84 ± 1.50 kcal/mol	Ruscic W1RO
0.013	9837.6	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.16 ± 1.35 kcal/mol	Karton 2011
0.012	9842.3	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 105.91 ± 1.60 kcal/mol	Ruscic G4
0.011	9837.5	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 168.61 ± 1.50 kcal/mol	Ruscic W1RO
0.010	9842.2	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 105.99 ± 1.72 kcal/mol	Ruscic G3X
0.009	9837.3	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 170.67 ± 1.60 kcal/mol	Ruscic G4
0.009	9838.10	CS (g) → [CS]+ (g)	Δ_rH°(0 K) = 11.345 ± 0.040 eV	Ruscic W1RO
0.008	9837.2	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 170.86 ± 1.72 kcal/mol	Ruscic G3X

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.