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 disulfide

Formula: SCS (cr,l)

CAS RN: 75-15-0

ATcT ID: 75-15-0*500

SMILES: S=C=S

InChI: InChI=1S/CS2/c2-1-3

InChIKey: QGJOPFRUJISHPQ-UHFFFAOYSA-N

Hills Formula: C1S2

2D Image:

Aliases: SCS; Carbon disulfide; Methanedithione; Carbon bisulfide; Dithiocarbonic anhydride; CS2

Relative Molecular Mass: 76.1427 ± 0.0120

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
78.23	89.04	± 0.69	kJ/mol

Top contributors to the provenance of Δ_fH° of SCS (cr,l)

The 17 contributors listed below account for 90.5% of the provenance of Δ_fH° of SCS (cr,l).

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
19.8	9828.7	SCS (g) → C (g) + 2 S (g)	Δ_rH°(0 K) = 274.67 ± 0.30 kcal/mol	Karton 2011
19.8	9834.7	SCS (g) → C (g) + S2 (g)	Δ_rH°(0 K) = 172.97 ± 0.30 kcal/mol	Karton 2011
8.0	9842.8	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 105.12 ± 0.30 kcal/mol	Karton 2011
5.6	9828.6	SCS (g) → C (g) + 2 S (g)	Δ_rH°(0 K) = 274.12 ± 0.56 kcal/mol	Karton 2011
5.6	9834.6	SCS (g) → C (g) + S2 (g)	Δ_rH°(0 K) = 172.84 ± 0.56 kcal/mol	Karton 2011
4.3	9416.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
3.6	9836.1	SCS (cr,l) → SCS (g)	Δ_rH°(298.15 K) = 27.65 ± 0.14 kJ/mol	Majer 1985
3.2	9833.1	SCS (g) → C (graphite) + S2 (g)	Δ_rG°(1235 K) = 19.6 ± 3.1 kJ/mol	Koref 1910, 3rd Law
2.9	9835.2	SCS (cr,l) + 4 O2 (g) + 2 H2O (cr,l) → CO2 (g) + 2 OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -403.32 ± 0.35 (×2.43) kcal/mol	Gatow 1963
2.8	9837.1	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 59320 ± 100 cm-1	Bell 1972
2.8	9835.1	SCS (cr,l) + 4 O2 (g) + 2 H2O (cr,l) → CO2 (g) + 2 OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -403.32 ± 0.12 (×7.179) kcal/mol	Good 1961, Good 1961
2.6	9837.8	CS (g) → C (g) + S (g)	Δ_rH°(0 K) = 169.55 ± 0.30 kcal/mol	Karton 2011
2.3	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
2.3	9842.7	SCS (g) → CS (g) + S (g)	Δ_rH°(0 K) = 104.97 ± 0.56 kcal/mol	Karton 2011
1.7	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
1.4	9436.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
0.9	9828.5	SCS (g) → C (g) + 2 S (g)	Δ_rH°(0 K) = 274.24 ± 1.35 kcal/mol	Karton 2011

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SCS (cr,l)

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
97.9	Carbon disulfide	SCS (g)	115.88	116.68	± 0.68	kJ/mol	76.1427 ± 0.0120	75-15-0*0
97.0	Carbon disulfide cation	[SCS]+ (g)	1088.27	1090.02	± 0.68	kJ/mol	76.1422 ± 0.0120	12539-80-9*0
37.5	Sulfur	S (g)	276.83	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
37.5	Monosulfur anion	S- (g)	76.42	78.48	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
37.4	Disulfur	S2 (g)	127.37	127.68	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
37.4	Carbon monosulfide	CS (g)	278.90	282.14	± 0.68	kJ/mol	44.0767 ± 0.0061	2944-05-0*0
37.4	Monosulfur cation	S+ (g)	1276.42	1278.21	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
36.8	Sulfur atom dication	[S]+2 (g)	3528.18	3531.88	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
34.3	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
34.3	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0

Most Influential reactions involving SCS (cr,l)

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
0.997	9836.1	SCS (cr,l) → SCS (g)	Δ_rH°(298.15 K) = 27.65 ± 0.14 kJ/mol	Majer 1985
0.033	9835.2	SCS (cr,l) + 4 O2 (g) + 2 H2O (cr,l) → CO2 (g) + 2 OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -403.32 ± 0.35 (×2.43) kcal/mol	Gatow 1963
0.032	9835.1	SCS (cr,l) + 4 O2 (g) + 2 H2O (cr,l) → CO2 (g) + 2 OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -403.32 ± 0.12 (×7.179) kcal/mol	Good 1961, Good 1961

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.