Propane, 1,1,1-trifluoro-
- Formula: C3H5F3
- Molecular weight: 98.0670
- IUPAC Standard InChI: InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3
- IUPAC Standard InChIKey: KDWQLICBSFIDRM-UHFFFAOYSA-N
- CAS Registry Number: 421-07-8
- 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: CH3CH2CF3; 1,1,1-trifluoropropane
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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:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CF3+ | 14.8 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| CHF2+ | 15.9 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| CH2F+ | 15.7 ± 0.3 | ? | EI | Steele and Stone, 1962 | RDSH |
| C2H3+ | 15.3 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| C2H4+ | 13.0 ± 0.2 | ? | EI | Steele and Stone, 1962 | RDSH |
| C2H5+ | 12.82 ± 0.02 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3H3F2+ | 13.6 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3H4F+ | 15.8 ± 0.1 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3H4F2+ | 12.53 ± 0.04 | ? | EI | Steele and Stone, 1962 | RDSH |
| C3H5F2+ | 14.9 ± 0.2 | F | EI | Steele and Stone, 1962 | RDSH |
De-protonation reactions
C3H4F3- + =
By formula: C3H4F3- + H+ = C3H5F3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 406.0 ± 3.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
| ΔrH° | <403.00 | kcal/mol | CIDT | Graul and Squires, 1988 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 398.5 ± 3.6 | kcal/mol | H-TS | Graul and Squires, 1990 | gas phase; B |
References
Go To: Top, 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.
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]
Graul and Squires, 1990
Graul, S.T.; Squires, R.R.,
Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions,
J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007
. [all data]
Graul and Squires, 1988
Graul, S.T.; Squires, R.R.,
On the Existence of Alkyl Carbanions in the Gas Phase,
J. Am. Chem. Soc., 1988, 110, 2, 607, https://doi.org/10.1021/ja00210a054
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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