Trifluoromethyl radical

Formula: CF₃
Molecular weight: 69.0059
IUPAC Standard InChI: InChI=1S/CF3/c2-1(3)4
IUPAC Standard InChIKey: WZKSXHQDXQKIQJ-UHFFFAOYSA-N
CAS Registry Number: 2264-21-3
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.
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Other data available:
- Gas phase ion energetics data
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-112.40	kcal/mol	Review	Chase, 1998	Data last reviewed in June, 1969
Δ_fH°_gas	-102.5 ± 3.0	kcal/mol	Eqk	Ehlert, 1969	ALS
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	63.356	cal/mol*K	Review	Chase, 1998	Data last reviewed in June, 1969

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.

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Temperature (K)	298. to 1000.	1000. to 6000.
A	3.440060	19.54560
B	37.42390	0.188368
C	-33.59520	-0.039083
D	10.98860	0.002759
E	-0.000147	-1.452281
F	-114.8150	-122.1940
G	57.75569	81.14881
H	-112.4000	-112.4000
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in June, 1969	Data last reviewed in June, 1969

Reaction thermochemistry data

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Data compiled by: José A. Martinho Simões

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C₆F₃MnO₅ (g) = C₅MnO₅ (g) + Trifluoromethyl radical (g)

By formula: C₆F₃MnO₅ (g) = C₅MnO₅ (g) + CF₃ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.5 ± 3.6	kcal/mol	PIMS	Martinho Simões and Beauchamp, 1990	The reaction enthalpy was derived from the appearance energy of Mn(CO)5(+), 222.5 ± 1.1 kcal/mol, using Mn(CO)5(CF3) as the neutral precursor, together with the adiabatic ionization energy of Mn(CO)5 radical, 179. ± 3.3 kcal/mol Martinho Simões and Beauchamp, 1990

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, References, Notes

Data compiled by: Marilyn E. Jacox

State: Ryd

Med.	λ_min (nm)	λ_max (nm)	References


gas	139	165	Basco and Hathorn, 1971
			Duignan, Hudgens, et al., 1982

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


a₂	2	OPLA	820	gas	AB MPI	Basco and Hathorn, 1971 Duignan, Hudgens, et al., 1982

State: 4s ²A₁'

Energy (cm^-1)		Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 51665	T	gas	4s²A₁'-X	180	300	Glanzer, Maier, et al., 1980
						Suto and Washida, 1983
						Suto and Washida, 1983, 2
						Suto, Washida, et al., 1983
						Washida, Suto, et al., 1983
						Suto and Lee, 1983
						Ohoyama, Kasai, et al., 1986
						Creasey, Lambert, et al., 1990

State: 3p ²A₂

Energy (cm^-1)		Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 51600	T	gas	3p-3s²A₁'	450	750	Flamm, 1980
						Suto and Washida, 1983
						Suto, Washida, et al., 1983
						Washida, Suto, et al., 1983
						Creasey, Lambert, et al., 1990

State: 4s

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


a₁'	1	Sym. stretch	804	T	gas	EM	Suto and Washida, 1983, 2

State: X

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


a₁	1	CF stretch	1089		gas	IR EM	Carlson and Pimentel, 1966 Suto and Washida, 1983, 2
	1	CF stretch	1089		gas	CARS	Bozlee and Nibler, 1986
	1	CF stretch	1086		Ne	IR	Snelson, 1970 Forney, Jacox, et al., 1994
	1	CF stretch	1087	s	Ar	IR	Milligan, Jacox, et al., 1966 Milligan and Jacox, 1968
	2	Umbrella	701 ± 3		gas	IR EM	Carlson and Pimentel, 1966 Suto and Washida, 1983, 2
	2	Umbrella	701.4		Ne	IR	Snelson, 1970 Forney, Jacox, et al., 1994
	2	Umbrella	703	m	Ar	IR	Milligan, Jacox, et al., 1966 Milligan and Jacox, 1968
e	3	CF stretch	1260.16		gas	IR DL	Carlson and Pimentel, 1966 Yamada and Hirota, 1983
	3	CF stretch	1253.8		Ne	IR	Snelson, 1970 Forney, Jacox, et al., 1994
	3	CF stretch	1251	vs	Ar	IR	Milligan, Jacox, et al., 1966 Milligan and Jacox, 1968
	4	Deformation	508.7		Ne	IR	Snelson, 1970 Forney, Jacox, et al., 1994
	4	Deformation	512	w	Ar	IR	Milligan and Jacox, 1968

Additional references: Jacox, 1994, page 215; Jacox, 1998, page 261; Fessenden and Schuler, 1965; Endo, Yamada, et al., 1982; Quick, Tiee, et al., 1985; Dreyfus and Urbach, 1985; Hermann, 1990

Notes

Weak

Medium

Strong

Very strong

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

References

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Ehlert, 1969
Ehlert, T.C., Bonding in C₁ and C₂ fluroides, J. Phys. Chem., 1969, 73, 949-953. [all data]

Martinho Simões and Beauchamp, 1990
Martinho Simões, J.A.; Beauchamp, J.L., Chem. Rev., 1990, 90, 629. [all data]

Basco and Hathorn, 1971
Basco, N.; Hathorn, F.G.M., The electronic absorption spectrum of the trifluoromethyl radical, Chem. Phys. Lett., 1971, 8, 3, 291, https://doi.org/10.1016/0009-2614(71)85015-7 . [all data]

Duignan, Hudgens, et al., 1982
Duignan, M.T.; Hudgens, J.W.; Wyatt, J.R., Multiphoton ionization of the trifluoromethyl radical, J. Phys. Chem., 1982, 86, 21, 4156, https://doi.org/10.1021/j100218a013 . [all data]

Glanzer, Maier, et al., 1980
Glanzer, K.; Maier, M.; Troe, J., Shock-wave study of the high-temperature uv absorption and the recombination of trifluoromethyl radicals, J. Phys. Chem., 1980, 84, 13, 1681, https://doi.org/10.1021/j100450a004 . [all data]

Suto and Washida, 1983
Suto, M.; Washida, N., Emission spectra of CF3 radicals. I. UV and visible emission spectra of CF3 observed in the VUV photolysis and the metastable argon atom reaction of CF3H, J. Chem. Phys., 1983, 78, 3, 1007, https://doi.org/10.1063/1.444899 . [all data]

Suto and Washida, 1983, 2
Suto, M.; Washida, N., Emission spectra of CF3 radicals. II. Analysis of the UV emission spectrum of CF3 radicals, J. Chem. Phys., 1983, 78, 3, 1012, https://doi.org/10.1063/1.444900 . [all data]

Suto, Washida, et al., 1983
Suto, M.; Washida, N.; Akimoto, H.; Nakamura, M., Emission spectra of CF3 radicals. III. Spectra and quenching of CF3 emission bands produced in the VUV photolyses of CF3Cl and CF3Br, J. Chem. Phys., 1983, 78, 3, 1019, https://doi.org/10.1063/1.444901 . [all data]

Washida, Suto, et al., 1983
Washida, N.; Suto, M.; Nagase, S.; Nagashima, U.; Morokuma, K., Emission spectra of CF3 radicals. IV. Excitation spectra, quantum yields, and potential energy surfaces of the CF3 fluorescences, J. Chem. Phys., 1983, 78, 3, 1025, https://doi.org/10.1063/1.444902 . [all data]

Suto and Lee, 1983
Suto, M.; Lee, C., Emission spectra of CF3 radicals. V. Photodissociation of CF3H, CF3Cl, and CF3Br by vacuum ultraviolet, J. Chem. Phys., 1983, 79, 3, 1127, https://doi.org/10.1063/1.445914 . [all data]

Ohoyama, Kasai, et al., 1986
Ohoyama, H.; Kasai, T.; Ohashi, K.; Hirata, Y.; Kuwata, K., Chemiluminescence of CF3 in the visible region from the crossed beam reaction of Ar(3P2,0) with CF3H, Chem. Phys. Lett., 1986, 131, 1-2, 20, https://doi.org/10.1016/0009-2614(86)80510-3 . [all data]

Creasey, Lambert, et al., 1990
Creasey, J.C.; Lambert, I.R.; Tuckett, R.P.; Hopkirk, A., Vacuum UV spectroscopy and dynamics of CHF, Mol. Phys., 1990, 71, 6, 1355, https://doi.org/10.1080/00268979000102531 . [all data]

Flamm, 1980
Flamm, D.L., Mechanisms of radical production in radiofrequency discharges of CF3Cl, CF3Br, and certain other plasma etchants: Spectrum of a transient species, J. Appl. Phys., 1980, 51, 11, 5688, https://doi.org/10.1063/1.327567 . [all data]

Carlson and Pimentel, 1966
Carlson, G.A.; Pimentel, G.C., Infrared Detection of Gaseous Trifluoromethyl Radical, J. Chem. Phys., 1966, 44, 10, 4053, https://doi.org/10.1063/1.1726574 . [all data]

Bozlee and Nibler, 1986
Bozlee, B.J.; Nibler, J.W., Coherent anti-Stokes Raman spectra study of CF3 and NO photofragments of CF3NO, J. Chem. Phys., 1986, 84, 7, 3798, https://doi.org/10.1063/1.450090 . [all data]

Snelson, 1970
Snelson, A., High Temp. Sci., 1970, 2, 70. [all data]

Forney, Jacox, et al., 1994
Forney, D.; Jacox, M.E.; Irikura, K.K., Matrix isolation study of the interaction of excited neon atoms with CF4. Infrared spectra of CF+3 and CF-3, J. Chem. Phys., 1994, 101, 10, 8290, https://doi.org/10.1063/1.468094 . [all data]

Milligan, Jacox, et al., 1966
Milligan, D.E.; Jacox, M.E.; Comeford, J.J., Infrared Spectrum of the Free Radical CF3 Isolated in Inert Matrices, J. Chem. Phys., 1966, 44, 10, 4058, https://doi.org/10.1063/1.1726578 . [all data]

Milligan and Jacox, 1968
Milligan, D.E.; Jacox, M.E., Matrix-Isolation Study of the Reaction of Atomic and Molecular Fluorine with Carbon Atoms. The Infrared Spectra of Normal and 13C-Substituted CF2 and CF3, J. Chem. Phys., 1968, 48, 5, 2265, https://doi.org/10.1063/1.1669423 . [all data]

Yamada and Hirota, 1983
Yamada, C.; Hirota, E., Infrared diode laser spectroscopy of the CF3 ν3 band, J. Chem. Phys., 1983, 78, 4, 1703, https://doi.org/10.1063/1.444969 . [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]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Fessenden and Schuler, 1965
Fessenden, R.W.; Schuler, R.H., ESR Spectra and Structure of the Fluorinated Methyl Radicals, J. Chem. Phys., 1965, 43, 8, 2704, https://doi.org/10.1063/1.1697199 . [all data]

Endo, Yamada, et al., 1982
Endo, Y.; Yamada, C.; Saito, S.; Hirota, E., The microwave spectrum of the trifluoromethyl radical, J. Chem. Phys., 1982, 77, 7, 3376, https://doi.org/10.1063/1.444279 . [all data]

Quick, Tiee, et al., 1985
Quick, C.R., Jr.; Tiee, J.J.; Preses, J.; Weston, R.E., Jr., Fluorescence lifetime and quenching rate measurements of the ultraviolet and visible emission bands of the CF3 radical, Chem. Phys. Lett., 1985, 114, 4, 371, https://doi.org/10.1016/0009-2614(85)85101-0 . [all data]

Dreyfus and Urbach, 1985
Dreyfus, R.W.; Urbach, L., Fluorescence of CF3* radicals, Chem. Phys. Lett., 1985, 114, 4, 376, https://doi.org/10.1016/0009-2614(85)85102-2 . [all data]

Hermann, 1990
Hermann, R., Radiat. Phys. Chem., 1990, 36, 227. [all data]

Notes

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

Symbols used in this document:

S°_{gas,1 bar} Entropy of gas at standard conditions (1 bar)

Δ_fH°_gas Enthalpy of formation of gas at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Trifluoromethyl radical

Data at NIST subscription sites:

Gas phase thermochemistry data

Gas Phase Heat Capacity (Shomate Equation)

Reaction thermochemistry data

Individual Reactions

Vibrational and/or electronic energy levels

State: Ryd

State: 4s 2A1'

State: 3p 2A2

State: 4s

State: X

Notes

References

Notes

State: 4s ²A₁'

State: 3p ²A₂