Propyl,heptafluoro

Formula: C₃F₇
Molecular weight: 169.0209
IUPAC Standard InChI: InChI=1S/C3F7/c4-1(5)2(6,7)3(8,9)10
IUPAC Standard InChIKey: CLZAEVAEWSHALL-UHFFFAOYSA-N
CAS Registry Number: 3170-79-4
Chemical structure:
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Gas phase ion energetics data

Go To: Top, Vibrational and/or electronic energy levels, References, Notes

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to C₃F₇⁺ (ion structure unspecified)

Electron affinity determinations

EA (eV)	Method	Reference	Comment
>2.70 ± 0.20	EIAE	Spyrou, Hunter, et al., 1985	From i-C₅F₁₂; B
>2.70 ± 0.20	EIAE	Spyrou, Hunter, et al., 1985	From i-C₅F₁₂; B
>2.65 ± 0.10	EIAE	Spyrou, Hunter, et al., 1985	From i-C₄F₁₀; B
>2.60 ± 0.15	EIAE	Spyrou, Sauers, et al., 1983	From n-C₅F₁₂; B
>2.65 ± 0.20	EIAE	Spyrou, Sauers, et al., 1983	From i-C₄F₁₀; B
>2.65 ± 0.40	EIAE	Spyrou, Sauers, et al., 1983	From C₃F₈.; B
>2.50 ± 0.40	EIAE	Spyrou, Sauers, et al., 1983	From n-C₄F₁₀. G3MP2B3 calculations indicate an EA of ca.1.9 eV, and HOF(A-) of -260 kcal/mol; B
>2.75 ± 0.10	EIAE	Spyrou, Sauers, et al., 1983	From n-C₆F₁₄; B
>2.20 ± 0.20	EIAE	Harland and Thynne, 1973	From n-C₄F₁₀. G3MP2B3 calculations indicate an EA of ca.1.9 eV, and HOF(A-) of -260 kcal/mol; B
>2.30 ± 0.20	EIAE	Harland and Thynne, 1972	From C₃F₈.; B
>2.39999	EIAE	Lifshitz and Grajower, 1969	From C₃F₈.; B
>3.40 ± 0.30	EIAE	Spyrou, Hunter, et al., 1985	From neo-C₅F₁₂; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
10.1 ± 0.1	EI	Fisher, Homer, et al., 1965	RDSH

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, References, Notes

Data compiled by: Marilyn E. Jacox

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a'	1	CF₃ a-stretch	1354	m	Ar	IR	Butler and Snelson, 1980
	2	CF₃ s-stretch	1231	s	Ar	IR	Butler and Snelson, 1980
	3	CF₂ s-stretch	1222	vs	Ar	IR	Butler and Snelson, 1980
	4	CF₂. s-stretch	1116	s	Ar	IR	Butler and Snelson, 1980
	5	C₃ s-stretch	1016	m	Ar	IR	Butler and Snelson, 1980
	6	C₃ a-stretch	888	m	Ar	IR	Butler and Snelson, 1980
	7	CF₃ s-deform.	750	m	Ar	IR	Butler and Snelson, 1980
	8	CF₂ s-deform.	703	w	Ar	IR	Butler and Snelson, 1980
	9	CF₂ s-deform.	638	m	Ar	IR	Butler and Snelson, 1980
	10	CF₃ a-deform.	520	w	Ar	IR	Butler and Snelson, 1980
	11	CF₂ wag	395	w	Ar	IR	Butler and Snelson, 1980
	12	CF₂ wag	306	w	Ar	IR	Butler and Snelson, 1980
	13	CF₃ rock	220	w	Ar	IR	Butler and Snelson, 1980
	14	C₃ bend	273	w	Ar	IR	Butler and Snelson, 1980
a	16	CF₂ a-stretch	1285	vs	Ar	IR	Butler and Snelson, 1980
	17	CF₃ a-stretch	1260	m	Ar	IR	Butler and Snelson, 1980
	18	CF₂. a-stretch	1191	s	Ar	IR	Butler and Snelson, 1980
	19	CF₃ a-deform.	608	w	Ar	IR	Butler and Snelson, 1980
	20	CF₂ twist	472	w	Ar	IR	Butler and Snelson, 1980
	21	CF₂ twist	401	w	Ar	IR	Butler and Snelson, 1980
	22	CF₂ rock	265	w	Ar	IR	Butler and Snelson, 1980
	23	CF₃ rock	248	w	Ar	IR	Butler and Snelson, 1980

Additional references: Jacox, 1994, page 405; Compton and Rayner, 1982

Notes

Weak

Medium

Strong

Very strong

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

Spyrou, Hunter, et al., 1985
Spyrou, S.M.; Hunter, S.R.; Christophorou, L.G., A study of the isomeric dependence of low-energy (<10 eV) electron attachment: Perfluoroalkanes, J. Chem. Phys., 1985, 83, 641. [all data]

Spyrou, Sauers, et al., 1983
Spyrou, S.M.; Sauers, I.; Christophorou, L.G., Electron attachment to the perfluoroalkanes n-CnF₂n⁺₂ (n = 1-6) and i-C₄F₁₀, J. Chem. Phys., 1983, 78, 7200. [all data]

Harland and Thynne, 1973
Harland, P.W.; Thynne, J.C.J., Negative ion formation by perfluoro-n-butane as the result of low energy electron impact, Int. J. Mass Spectrom. Ion Phys., 1973, 11, 445. [all data]

Harland and Thynne, 1972
Harland, P.W.; Thynne, J.C.J., Dissociative electron capture in perfluoropropylene and perfluoropropane, Int. J. Mass Spectrom. Ion Phys., 1972, 9, 253. [all data]

Lifshitz and Grajower, 1969
Lifshitz, C.; Grajower, R., Dissociative electron capture and dissociative ionization in perfluoropropane, Intern. J. Mass Spectrom. Ion Phys., 1969, 3, 211. [all data]

Fisher, Homer, et al., 1965
Fisher, I.P.; Homer, J.B.; Lossing, F.P., Free radicals by mass spectrometry. XXXIII. Ionization potentials of CF₂, CF₃CF₂, CF₃CH₂, n-C₃F₇, and i-C₃F₇ radicals, J. Am. Chem. Soc., 1965, 87, 957. [all data]

Butler and Snelson, 1980
Butler, R.; Snelson, A., Ir matrix isolation spectra of some perfluoro organic free radicals. Part III. n-C3F7 and iso-C3F7, J. Fluorine Chem., 1980, 16, 1, 33, https://doi.org/10.1016/S0022-1139(00)85147-7 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Compton and Rayner, 1982
Compton, D.A.C.; Rayner, D.M., An analysis of the vibrational spectra of pentafluoroiodoethane, n-perfluoropropyl iodide, and the corresponding perfluoroalkyl radicals, C2F5.cntdot. and n-C3F7.cntdot., J. Phys. Chem., 1982, 86, 9, 1628, https://doi.org/10.1021/j100206a030 . [all data]

Notes

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

Symbols used in this document:

EA Electron affinity
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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