1,3-Dithiolan-2-one
- Formula: C3H4OS2
- Molecular weight: 120.193
- IUPAC Standard InChI: InChI=1S/C3H4OS2/c4-3-5-1-2-6-3/h1-2H2
- IUPAC Standard InChIKey: ZBEWVJOWXJNDGJ-UHFFFAOYSA-N
- CAS Registry Number: 2080-58-2
- 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: 1,3-Dithiacyclopentane-2-one
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 | -30.1 ± 1.2 | kcal/mol | Ccb | Rauh and Geiseler, 1973 | Reanalyzed by Cox and Pilcher, 1970, Original value = -30.0 ± 1.2 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 | -657.4 ± 1.2 | 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 19.2 ± 0.1 | kcal/mol | V | Rauh and Geiseler, 1973 |
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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.58 | PE | Wittel, Astrup, et al., 1975 | Vertical value; LLK |
| 9.50 | PE | Guimon and Pfister-Guillouzo, 1975 | Vertical value; LLK |
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
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | James Little,Eastman Chem.Co.,Kingsport,TN |
| NIST MS number | 288598 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]
Wittel, Astrup, et al., 1975
Wittel, K.; Astrup, E.E.; Bock, H.; Graeffe, G.; Juslen, H.,
Photoelectron spectra and molecular properties, XLVIII Carbonates thio- carbonates,
Z. Naturforsch. B:, 1975, 30, 862. [all data]
Guimon and Pfister-Guillouzo, 1975
Guimon, C.; Pfister-Guillouzo, G.,
Electronic structure of sulfur compounds XVI. Photoelectron spectra of ethylene trithiocarbonate ethylene dithiocarbonate,
J. Electron Spectrosc. Relat. Phenom., 1975, 7, 191. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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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