Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Carbon disulfide

Formula: SCS (g)
CAS RN: 75-15-0
ATcT ID: 75-15-0*0
SMILES: S=C=S
InChI: InChI=1S/CS2/c2-1-3
InChIKey: QGJOPFRUJISHPQ-UHFFFAOYSA-N
Hills Formula: C1S2

2D Image:

S=C=S
Aliases: SCS; Carbon disulfide; Methanedithione; Carbon bisulfide; Dithiocarbonic anhydride; CS2
Relative Molecular Mass: 76.1427 ± 0.0120

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
115.90116.70± 0.68kJ/mol

3D Image of SCS (g)

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Top contributors to the provenance of ΔfH° of SCS (g)

The 16 contributors listed below account for 90.1% of the provenance of ΔfH° of SCS (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
20.69563.7 SCS (g) → C (g) + 2 S (g) ΔrH°(0 K) = 274.67 ± 0.30 kcal/molKarton 2011
20.69569.7 SCS (g) → C (g) S2 (g) ΔrH°(0 K) = 172.97 ± 0.30 kcal/molKarton 2011
8.39577.8 SCS (g) → CS (g) S (g) ΔrH°(0 K) = 105.12 ± 0.30 kcal/molKarton 2011
5.99563.6 SCS (g) → C (g) + 2 S (g) ΔrH°(0 K) = 274.12 ± 0.56 kcal/molKarton 2011
5.99569.6 SCS (g) → C (g) S2 (g) ΔrH°(0 K) = 172.84 ± 0.56 kcal/molKarton 2011
4.59168.1 S (cr,l) O2 (g) → OSO (g) ΔrH°(298.15 K) = -296.847 ± 0.200 kJ/molEckman 1929, note SO2
3.49568.1 SCS (g) → C (graphite) S2 (g) ΔrG°(1235 K) = 19.6 ± 3.1 kJ/molKoref 1910, 3rd Law
3.09572.1 CS (g) → C (g) S (g) ΔrH°(0 K) = 59320 ± 100 cm-1Bell 1972
2.89570.1 SCS (cr,l) + 4 O2 (g) + 2 H2O (cr,l) → CO2 (g) + 2 OS(O)(OH)2 (aq, 45 H2O) ΔrH°(298.15 K) = -403.32 ± 0.12 (×7.025) kcal/molGood 1961, Good 1961
2.79570.2 SCS (cr,l) + 4 O2 (g) + 2 H2O (cr,l) → CO2 (g) + 2 OS(O)(OH)2 (aq, 45 H2O) ΔrH°(298.15 K) = -403.32 ± 0.35 (×2.43) kcal/molGatow 1963
2.79572.8 CS (g) → C (g) S (g) ΔrH°(0 K) = 169.55 ± 0.30 kcal/molKarton 2011
2.49298.1 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.85 ± 0.06 kcal/molGood 1960, CODATA Key Vals
2.49577.7 SCS (g) → CS (g) S (g) ΔrH°(0 K) = 104.97 ± 0.56 kcal/molKarton 2011
1.89298.2 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.92 ± 0.07 kcal/molMansson 1963, CODATA Key Vals
1.49188.1 SO (g) → S (g) O (g) ΔrH°(0 K) = 43275 ± 5 cm-1Clerbaux 1994
1.09563.5 SCS (g) → C (g) + 2 S (g) ΔrH°(0 K) = 274.24 ± 1.35 kcal/molKarton 2011

Top 10 species with enthalpies of formation correlated to the ΔfH° of SCS (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.1 Carbon disulfide cation[SCS]+ (g)S=C=[S+]1088.291090.04± 0.68kJ/mol76.1422 ±
0.0120
12539-80-9*0
97.9 Carbon disulfideSCS (cr,l)S=C=S78.2689.06± 0.69kJ/mol76.1427 ±
0.0120
75-15-0*500
38.2 SulfurS (g)[S]276.83279.08± 0.14kJ/mol32.0660 ±
0.0060
7704-34-9*0
38.2 Monosulfur anionS- (g)[S-]76.4278.48± 0.14kJ/mol32.0665 ±
0.0060
14337-03-2*0
38.2 Carbon monosulfideCS (g)[C-]#[S+]278.92282.16± 0.68kJ/mol44.0767 ±
0.0061
2944-05-0*0
38.1 DisulfurS2 (g)S=S127.37127.68± 0.27kJ/mol64.1320 ±
0.0120
23550-45-0*0
38.1 Monosulfur cationS+ (g)[S+]1276.421278.21± 0.14kJ/mol32.0655 ±
0.0060
14701-12-3*0
37.5 Sulfur atom dication[S]+2 (g)[S++]3528.183531.88± 0.14kJ/mol32.0649 ±
0.0060
14127-58-3*0
35.0 Sulfur monoxideSO (g)S=O5.956.00± 0.13kJ/mol48.0654 ±
0.0060
13827-32-2*0
34.9 Sulfur dioxideOSO (g)O=S=O-294.20-296.74± 0.13kJ/mol64.0648 ±
0.0060
7446-09-5*0

Most Influential reactions involving SCS (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
0.9979571.1 SCS (cr,l) → SCS (g) ΔrH°(298.15 K) = 27.65 ± 0.14 kJ/molMajer 1985
0.5389564.1 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 81286 ± 10 cm-1Fischer 1993a, note unc2
0.4329565.9 [SCS]- (g) → SCS (g) ΔrH°(0 K) = 0.461 ± 0.050 eVRuscic W1RO
0.3479577.8 SCS (g) → CS (g) S (g) ΔrH°(0 K) = 105.12 ± 0.30 kcal/molKarton 2011
0.2909565.7 [SCS]- (g) → SCS (g) ΔrH°(0 K) = 0.417 ± 0.061 eVRuscic G4
0.2449569.7 SCS (g) → C (g) S2 (g) ΔrH°(0 K) = 172.97 ± 0.30 kcal/molKarton 2011
0.2449563.7 SCS (g) → C (g) + 2 S (g) ΔrH°(0 K) = 274.67 ± 0.30 kcal/molKarton 2011
0.2079564.3 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 10.080 ± 0.002 eVWang 1988
0.1499565.6 [SCS]- (g) → SCS (g) ΔrH°(0 K) = 0.404 ± 0.085 eVRuscic G3X
0.1279565.8 [SCS]- (g) → SCS (g) ΔrH°(0 K) = 0.461 ± 0.092 eVRuscic CBS-n
0.0999577.7 SCS (g) → CS (g) S (g) ΔrH°(0 K) = 104.97 ± 0.56 kcal/molKarton 2011
0.0929564.4 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 10.079 ± 0.003 eVPotts 1980b
0.0709569.6 SCS (g) → C (g) S2 (g) ΔrH°(0 K) = 172.84 ± 0.56 kcal/molKarton 2011
0.0709563.6 SCS (g) → C (g) + 2 S (g) ΔrH°(0 K) = 274.12 ± 0.56 kcal/molKarton 2011
0.0409568.1 SCS (g) → C (graphite) S2 (g) ΔrG°(1235 K) = 19.6 ± 3.1 kJ/molKoref 1910, 3rd Law
0.0339564.7 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 10.074 ± 0.005 eVHubin-Franskin 1980, Trott 1979, est unc
0.0339564.10 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 10.077 ± 0.005 eVDrowart 1977, est unc
0.0339564.5 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 10.077 ± 0.005 eVReineck 1984, est unc
0.0339564.9 SCS (g) → [SCS]+ (g) ΔrH°(0 K) = 10.076 ± 0.005 eVCoppens 1979
0.0179577.6 SCS (g) → CS (g) S (g) ΔrH°(0 K) = 105.08 ± 1.35 kcal/molKarton 2011


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 21st 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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument,
The C2H4O Isomers in the Oxidation of Ethylene
J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5   U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans,
Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach
Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6   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]
7   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 [6] and Ruscic and Bross[7]).
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.