Allyl fluoride
- Formula: C3H5F
- Molecular weight: 60.0702
- IUPAC Standard InChI: InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2
- IUPAC Standard InChIKey: QCMKXHXKNIOBBC-UHFFFAOYSA-N
- CAS Registry Number: 818-92-8
- 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: 1-Propene, 3-fluoro-; Propene, 3-fluoro-; 1-Fluoro-2-propene; 3-Fluoro-1-propene; 3-Fluoropropene; 3-Fluoropropylene; CH2=CHCH2F
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Gas phase ion energetics data
Go To: Top, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.11 | PE | Mines and Thompson, 1973 | LLK |
| 10.38 | PE | Worrell, 1974 | Vertical value; LLK |
| 10.56 | PE | Schmidt and Schweig, 1973 | Vertical value; LLK |
De-protonation reactions
C3H4F- + =
By formula: C3H4F- + H+ = C3H5F
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1628. ± 17. | kJ/mol | G+TS | Dahlke and Kass, 1991 | gas phase; Between H2O, furan. Reprotonation site uncertain; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1598. ± 17. | kJ/mol | IMRB | Dahlke and Kass, 1991 | gas phase; Between H2O, furan. Reprotonation site uncertain; 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.
Mines and Thompson, 1973
Mines, G.W.; Thompson, H.W.,
Photoelectron spectra of vinyl and allyl halides,
Spectrochim. Acta Part A, 1973, 29, 1377. [all data]
Worrell, 1974
Worrell, C.W.,
The photoelectron and absorption spectra of allyl halides,
J. Electron Spectrosc. Relat. Phenom., 1974, 3, 359. [all data]
Schmidt and Schweig, 1973
Schmidt, H.; Schweig, A.,
Semiquantitative proof of hyperconjugation,
Angew. Chem. Int. Ed. Engl., 1973, 12, 307. [all data]
Dahlke and Kass, 1991
Dahlke, G.D.; Kass, S.R.,
Substituent Effects in the Gas Phase - 1-Substituted Allyl Anions,
J. Am. Chem. Soc., 1991, 113, 15, 5566, https://doi.org/10.1021/ja00015a008
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
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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