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, Gas Chromatography, 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° | 389.1 ± 4.1 | kcal/mol | G+TS | Dahlke and Kass, 1991 | gas phase; Between H2O, furan. Reprotonation site uncertain; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 382.0 ± 4.0 | kcal/mol | IMRB | Dahlke and Kass, 1991 | gas phase; Between H2O, furan. Reprotonation site uncertain; B |
Gas Chromatography
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 380. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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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