3,3,3-Trifluoropropene
- Formula: C3H3F3
- Molecular weight: 96.0511
- IUPAC Standard InChI: InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2
- IUPAC Standard InChIKey: FDMFUZHCIRHGRG-UHFFFAOYSA-N
- CAS Registry Number: 677-21-4
- 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-Propene, 3,3,3-trifluoro-; Propene, 3,3,3-trifluoro-; Tifluoromethylethylene; 1,1,1-Trifluoropropene; 3,3,3-Trifluoro-1-propene; 3,3,3-Trifluoropropylene; Trifluoromethylethylene
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Gas phase thermochemistry data
Go To: Top, 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 | -614.2 ± 6.7 | kJ/mol | Ccb | Kolesov, Martinov, et al., 1967 | Reanalyzed by Cox and Pilcher, 1970, Original value = -604.6 ± 6.7 kJ/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°gas | -1532. ± 6.7 | kJ/mol | Ccb | Kolesov, Martinov, et al., 1967 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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 as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.95 | EST | Takhistov and Ponomarev, 1994 | LL |
| 11.24 ± 0.04 | EI | Steele and Stone, 1962 | RDSH |
| 10.9 | PI | Bralsford, Harris, et al., 1960 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CF3+ | 15.0 ± 0.2 | ? | EI | Steele and Stone, 1962 | RDSH |
| CHF2+ | 14.9 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| C2H2+ | 13.3 ± 0.15 | ? | EI | Steele and Stone, 1962 | RDSH |
| C2H3+ | 14.20 ± 0.05 | ? | EI | Steele and Stone, 1962 | RDSH |
| C2H3F+ | 13.85 ± 0.02 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3HF2+ | 14.8 ± 0.2 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3H2F2+ | 13.8 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3H2F3+ | 12.69 ± 0.05 | H | EI | Steele and Stone, 1962 | RDSH |
| C3H3F2+ | 13.3 ± 0.15 | ? | EI | Steele and Stone, 1962 | RDSH |
References
Go To: Top, Gas phase thermochemistry 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.
Kolesov, Martinov, et al., 1967
Kolesov, V.P.; Martinov, A.M.; Skuratov, S.M.,
Standard enthalpies of formation of 1,1,1-trifluoropropene,
Zh. Fiz. Khim., 1967, 41, 913-916. [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]
Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A.,
Isodesmic reactions and thermochemistry of ions,
Org. Mass Spectrom., 1994, 29, 395. [all data]
Steele and Stone, 1962
Steele, W.C.; Stone, F.G.A.,
An electron impact study of 1,1,1-trifluoroethane, 1,1,1-trifluoropropane and 3,3,3-trifluoropropene,
J. Am. Chem. Soc., 1962, 84, 3450. [all data]
Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C.,
The effect of fluorine on the electronic spectra and ionization potentials of molecules,
Proc. Roy. Soc. (London), 1960, A258, 459. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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