Thiophosgene

• Formula: CCl₂S
• Molecular weight: 114.982
• IUPAC Standard InChI: InChI=1S/CCl2S/c2-1(3)4 Copy

  
• IUPAC Standard InChIKey: ZWZVWGITAAIFPS-UHFFFAOYSA-N Copy
• CAS Registry Number: 463-71-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Carbonothioic dichloride; Carbon chlorosulfide; Carbonic dichloride, thio-; Dichlorothiocarbonyl; Thiocarbonyl chloride; Thiocarbonyl dichloride; CSCl2; Carbonyl chloride, thio-; Phosgene, thio-; Thiocarbonic dichloride; Thiofosgen; Thiokarbonylchlorid; UN 2474; Dichlorothioformaldehyde
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• Information on this page:
  • Condensed phase thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Vibrational and/or electronic energy levels
  • References
  • Notes
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Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

UV/Visible spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C_2ν     Symmetry Number σ = 2

Source: Shimanouchi, 1972

Notes

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Raskina, Suvorov, et al., 1972
Raskina, A.D.; Suvorov, B.A.; Zetkin, V.I.; Kolesnikov, I.M.; Zakharov, E.V., Calculation of thermodynamic data for reactions of carbon disulfide chlorination, J. Appl. Chem. USSR, 1972, 45, 683-685. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Mines, Thomas, et al., 1973
Mines, G.W.; Thomas, R.K.; Thompson, H., The photoelectron spectra of thiocarbonyl fluoride and thiocarbonyl chloride, Proc. R. Soc. London A:, 1973, 333, 171. [all data]

Chadwick, 1972
Chadwick, D., Photoelectron spectra of phosgene and thiophosgene, Can. J. Chem., 1972, 50, 737. [all data]

Wittel, Hass, et al., 1972
Wittel, K.; Hass, A.; Bock, H., Photoelektronenspektren und molekuleigenschaften, XVI. Thiocarbonylhalogenide-orbitale und ladungen, Chem. Ber., 1972, 105, 3865. [all data]

Farnsworth and King, 1973
Farnsworth, E.R.; King, G.W., J. Mol. Spectr., 1973, 46, 419. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]

Notes

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• Symbols used in this document:
  

  ΔfH°liquid

  Enthalpy of formation of liquid at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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