1,3-Benzodithiole-2-thione
- Formula: C7H4S3
- Molecular weight: 184.302
- IUPAC Standard InChI: InChI=1S/C7H4S3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
- IUPAC Standard InChIKey: PTYIRFMMOVOESN-UHFFFAOYSA-N
- CAS Registry Number: 934-36-1
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 57.84 ± 0.37 | kcal/mol | Ccb | Rauh and Geiseler, 1973 | Reanalyzed by Cox and Pilcher, 1970, Original value = 58.1 ± 0.4 kcal/mol |
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°solid | -1256.3 ± 0.4 | kcal/mol | Ccb | Rauh and Geiseler, 1973 |
Phase change 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 as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 28.39 ± 0.1 | kcal/mol | N/A | Rauh and Geiseler, 1973, 2 | See also Pedley and Rylance, 1977.; AC |
| ΔsubH° | 28.4 ± 0.1 | kcal/mol | V | Rauh and Geiseler, 1973 | ALS |
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 compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.14 | PE | Guimon, Pfister-Guillouzo, et al., 1976 | Vertical value |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rauh and Geiseler, 1973
Rauh, V.H.J.; Geiseler, G.,
Bildungsenthalpien und mesomerieenergien von π-bindungssystemen. 6. Mitteilung: Zur stabilität der isotrithione und isodithione,
Z. Phys. Chem. (Leipzig), 1973, 252, 395-397. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Rauh and Geiseler, 1973, 2
Rauh, H.-J.; Geiseler, G.,
Z. Phys. Chem. (Leipzig), 1973, 252, 395. [all data]
Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J.,
, Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. [all data]
Guimon, Pfister-Guillouzo, et al., 1976
Guimon, C.; Pfister-Guillouzo, G.; Arbelot, M.,
Spectres photoelectroniques de la dithiole-1,3-thione-2 et de son derive benzosubtitue,
J. Mol. Struct., 1976, 30, 339. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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