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:
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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 ion energetics data

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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

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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

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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