Thiophosgene
- Formula: CCl2S
- Molecular weight: 114.982
- IUPAC Standard InChI: InChI=1S/CCl2S/c2-1(3)4
- IUPAC Standard InChIKey: ZWZVWGITAAIFPS-UHFFFAOYSA-N
- 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
View 3d structure (requires JavaScript / HTML 5) - 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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Condensed phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 5.05 | kcal/mol | Eqk | Raskina, Suvorov, et al., 1972 |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 179.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 172.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.68 | PE | Mines, Thomas, et al., 1973 | LLK |
| 9.61 ± 0.02 | PE | Chadwick, 1972 | LLK |
| 9.80 | PE | Wittel, Hass, et al., 1972 | Vertical value; LLK |
Vibrational and/or electronic energy levels
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References, Notes
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: C2ν Symmetry Number σ = 2
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | CS str | 1137 | C | 1137 VS | gas | 1121 | liq. | ||
| a1 | 2 | CCl2 s-str | 505 | C | 505 M | gas | 496 | liq. | ||
| a1 | 3 | CCl2 scis | 220 | D | 220 VW b | gas | 200 | liq. | ||
| b1 | 4 | CCl2 a-str | 816 | C | 816 | gas | ||||
| b1 | 5 | CS deform | 294 | C | 294 VS | gas | 287 | liq. | ||
| b2 | 6 | op-Bend | 473 | C | 473 W | gas | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| b | Broad |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
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]
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
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- 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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