Bromotrifluoromethane

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Gas phase thermochemistry data

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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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-648.94kJ/molReviewChase, 1998Data last reviewed in June, 1969
Δfgas-647.3 ± 2.9kJ/molEqkCoomber and Whittle, 1967Reanalyzed by Cox and Pilcher, 1970, Original value = -654.4 kJ/mol; ALS
Δfgas-649.4 ± 3.2kJ/molEqkLord, Goy, et al., 1967Reanalyzed by Cox and Pilcher, 1970, Original value = -644.8 kJ/mol; ALS
Quantity Value Units Method Reference Comment
gas,1 bar297.82J/mol*KReviewChase, 1998Data last reviewed in June, 1969

Gas Phase Heat Capacity (Shomate Equation)

Cp° = 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
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 1100.1100. to 6000.
A 38.26276107.0698
B 157.36990.569497
C -137.6724-0.115408
D 43.320720.008002
E -0.425463-6.690425
F -667.6409-699.3347
G 300.5476399.8766
H -648.9384-648.9384
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1969 Data last reviewed in June, 1969

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
163.8293.Stolyarov and Chashkin, 1984T = 163 to 293 K.

Phase change data

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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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil215.3KN/APCR Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus98.47KN/AMcDonald, Shrader, et al., 1959Metastable crystal phase; Uncertainty assigned by TRC = 0.05 K; TRC
Tfus98.72KN/AMcDonald, Shrader, et al., 1959Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc340.08KN/AHigashi, Uematsu, et al., 1985Uncertainty assigned by TRC = 0.02 K; by disappearance of the meniscus; TRC
Quantity Value Units Method Reference Comment
Pc39.56barN/AHigashi, Uematsu, et al., 1985Uncertainty assigned by TRC = 0.03 bar; TRC
Quantity Value Units Method Reference Comment
ρc5.13mol/lN/AHigashi, Uematsu, et al., 1985Uncertainty assigned by TRC = 0.03 mol/l; TRC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
17.8291.AStephenson and Malanowski, 1987Based on data from 276. to 340. K.; AC
17.7252.AStephenson and Malanowski, 1987Based on data from 160. to 267. K.; AC
19.1180.N/AKudchadker, Kudchadker, et al., 1979Based on data from 165. to 216. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference
129.5 to 215.44.585521018.317.086McDonald, Shrader, et al., 1959, 2

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
MS - José A. Martinho Simões
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Methyl cation + Bromotrifluoromethane = (Methyl cation • Bromotrifluoromethane)

By formula: CH3+ + CBrF3 = (CH3+ • CBrF3)

Quantity Value Units Method Reference Comment
Δr224.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Chlorine anion + Bromotrifluoromethane = CBrClF3-

By formula: Cl- + CBrF3 = CBrClF3-

Quantity Value Units Method Reference Comment
Δr69.04 ± 0.84kJ/molTDAsBogdanov and McMahon, 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr38.5kJ/molTDAsBogdanov and McMahon, 2006gas phase; B

Bromine anion + Bromotrifluoromethane = CBr2F3-

By formula: Br- + CBrF3 = CBr2F3-

Quantity Value Units Method Reference Comment
Δr58.16 ± 0.84kJ/molTDAsBogdanov and McMahon, 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr30.5kJ/molTDAsBogdanov and McMahon, 2006gas phase; B

C6F3MnO5 (cr) + 1.5Bromine (g) = manganese dibromide (cr) + 5Carbon monoxide (g) + Bromotrifluoromethane (g)

By formula: C6F3MnO5 (cr) + 1.5Br2 (g) = Br2Mn (cr) + 5CO (g) + CBrF3 (g)

Quantity Value Units Method Reference Comment
Δr-173. ± 3.kJ/molHAL-HFCConnor, Zafarani-Moattar, et al., 1982MS

C7F3MnO6 (cr) + 1.5Bromine (g) = manganese dibromide (cr) + 6Carbon monoxide (g) + Bromotrifluoromethane (g)

By formula: C7F3MnO6 (cr) + 1.5Br2 (g) = Br2Mn (cr) + 6CO (g) + CBrF3 (g)

Quantity Value Units Method Reference Comment
Δr-161. ± 2.kJ/molHAL-HFCConnor, Zafarani-Moattar, et al., 1982MS

bromine chloride + Chlorotrifluoromethane = Bromotrifluoromethane + Chlorine

By formula: BrCl + CClF3 = CBrF3 + Cl2

Quantity Value Units Method Reference Comment
Δr44.73 ± 0.63kJ/molEqkCoomber and Whittle, 1967, 2gas phase; ALS

Iodine + Bromotrifluoromethane = Methane, trifluoroiodo- + iodine bromide

By formula: I2 + CBrF3 = CF3I + BrI

Quantity Value Units Method Reference Comment
Δr40.0 ± 0.1kJ/molEqkLord, Goy, et al., 1967gas phase; ALS

Fluoroform + Bromine = Hydrogen bromide + Bromotrifluoromethane

By formula: CHF3 + Br2 = HBr + CBrF3

Quantity Value Units Method Reference Comment
Δr-14.kJ/molEqkCorbett, Tarr, et al., 1963gas phase; At 298 K; ALS

Hydrogen bromide + Bromotrifluoromethane = Fluoroform + Bromine

By formula: HBr + CBrF3 = CHF3 + Br2

Quantity Value Units Method Reference Comment
Δr19.2 ± 1.0kJ/molEqkCoomber and Whittle, 1967gas phase; ALS

Ethane, hexafluoro- + Bromine = 2Bromotrifluoromethane

By formula: C2F6 + Br2 = 2CBrF3

Quantity Value Units Method Reference Comment
Δr15.3 ± 0.59kJ/molEqkCoomber and Whittle, 1967, 3gas phase; ALS

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)11.40 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)580.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity550.3kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.91 ± 0.20NBIECompton, Reinhardt, et al., 1978G2MP2 calculations indicate an EA of ca. 0.6 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.404 ± 0.014PIClay, Walters, et al., 1994LL
11.76 ± 0.02PIWang and Leroi, 1983LBLHLM
11.7PEBock, Wittmann, et al., 1982LBLHLM
11.82 ± 0.02EIMarriott and Craggs, 1956RDSH
11.89 ± 0.10EIJacobson, Steigman, et al., 1956RDSH
12.3 ± 0.3EIDibeler, Reese, et al., 1956RDSH
12.4PEBock, Wittmann, et al., 1982Vertical value; LBLHLM
12.08 ± 0.05PECvitas, Gusten, et al., 1977Vertical value; LLK
12.10PEUehara, Saito, et al., 1973Vertical value; LLK
12.0PEDoucet, Sauvageau, et al., 1973Vertical value; LLK
12.12 ± 0.02PECradock, Ebsworth, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
Br+15.69 ± 0.02?EIClay, Walters, et al., 1994LL
Br+16.7 ± 0.1?EIMarriott and Craggs, 1956RDSH
C+33. ± 1.?EIDibeler, Reese, et al., 1956RDSH
CBrF2+14.01 ± 0.06FPIClay, Walters, et al., 1994LL
CF2Br+15.0 ± 0.1FEIMarriott and Craggs, 1956RDSH
CF2Br+15.0 ± 0.7FEIDibeler, Reese, et al., 1956RDSH
CF+22.9 ± 0.5?EIDibeler, Reese, et al., 1956RDSH
CF2+18.02 ± 0.13?PIClay, Walters, et al., 1994LL
CF2+18. ± 0.?EIMarriott and Craggs, 1956RDSH
CF3+11.56 ± 0.02BrPIClay, Walters, et al., 1994LL
CF3+11.71BrPINoutary, 1968RDSH
F+29. ± 1.?EIDibeler, Reese, et al., 1956RDSH

Ion clustering data

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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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + Bromotrifluoromethane = CBr2F3-

By formula: Br- + CBrF3 = CBr2F3-

Quantity Value Units Method Reference Comment
Δr58.16 ± 0.84kJ/molTDAsBogdanov and McMahon, 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr30.5kJ/molTDAsBogdanov and McMahon, 2006gas phase; B

Methyl cation + Bromotrifluoromethane = (Methyl cation • Bromotrifluoromethane)

By formula: CH3+ + CBrF3 = (CH3+ • CBrF3)

Quantity Value Units Method Reference Comment
Δr224.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Chlorine anion + Bromotrifluoromethane = CBrClF3-

By formula: Cl- + CBrF3 = CBrClF3-

Quantity Value Units Method Reference Comment
Δr69.04 ± 0.84kJ/molTDAsBogdanov and McMahon, 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr38.5kJ/molTDAsBogdanov and McMahon, 2006gas phase; B

IR Spectrum

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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

Gas Phase Spectrum

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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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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

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Chemical Concepts
NIST MS number 191390

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UV/Visible spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Davidson, 1951
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 2830
Instrument Beckman DU
Melting point -172
Boiling point -57.8

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CF3 s-str 1089  C 1089 VS gas 1082 p gas
a1 2 CF3 s-deform 760  C 760 VS gas 761 p gas
a1 3 CBr str 349  C 350 gas 349 p gas Estimated from overtone and combination bands
e 4 CF3 d-str 1210  C 1210 VS gas 1207 dp gas
e 5 CF3 d-deform 547  C 547 M gas 541 dp gas
e 6 CBr bend 306  C 297 gas 306 dp gas Estimated from overtone and combination bands

Source: Shimanouchi, 1972

Notes

VSVery strong
MMedium
pPolarized
dpDepolarized
C3~6 cm-1 uncertainty

Gas Chromatography

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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, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-1222.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1222.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Coomber and Whittle, 1967
Coomber, J.W.; Whittle, E., Bond dissociation energies from equilibrium studies. Part 1.-D(CF3-Br), D(C2F5-Br) and D(n-C3F7-Br), Trans. Faraday Soc., 1967, 63, 608-619. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Lord, Goy, et al., 1967
Lord, A.; Goy, C.A.; Pritchard, H.O., The heats of formation of trifluoromethyl chloride and bromide, J. Phys. Chem., 1967, 71, 2705-2707. [all data]

Stolyarov and Chashkin, 1984
Stolyarov, N.N.; Chashkin, Yu.R., Heat capacity of liquid refrigerating agents R13, R23, R13B1, and RC318, Kholod. Tekh., 1984, (2), 39-40. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

McDonald, Shrader, et al., 1959
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of 30 Organics, J. Chem. Eng. Data, 1959, 4, 311. [all data]

Higashi, Uematsu, et al., 1985
Higashi, Y.; Uematsu, M.; Watanabe, K., Measurements of the Vapor-liquid Coexistence Curve and Determination of the Critical Parameters for Refrigerant 13B1, Bull. JSME, 1985, 28, 2660-6. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Kudchadker, Kudchadker, et al., 1979
Kudchadker, A.P.; Kudchadker, S.A.; Shukla, R.P.; Patnaik, P.R., Vapor pressures and boiling points of selected halomethanes, J. Phys. Chem. Ref. Data, 1979, 8, 2, 499, https://doi.org/10.1063/1.555600 . [all data]

McDonald, Shrader, et al., 1959, 2
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of Thirty Pure Organic Compounds., J. Chem. Eng. Data, 1959, 4, 4, 311-313, https://doi.org/10.1021/je60004a009 . [all data]

McMahon, Heinis, et al., 1988
McMahon, T.; Heinis, T.; Nicol, G.; Hovey, J.K.; Kebarle, P., Methyl Cation Affinities, J. Am. Chem. Soc., 1988, 110, 23, 7591, https://doi.org/10.1021/ja00231a002 . [all data]

Foster, Williamson, et al., 1974
Foster, M.S.; Williamson, A.D.; Beauchamp, J.L., Photoionization mass spectrometry of trans-azomethane, Int. J. Mass Spectrom. Ion Phys., 1974, 15, 429. [all data]

Bogdanov and McMahon, 2006
Bogdanov, B.; McMahon, T.B., Gas phase S(N)2 reactions of halide ions with trifluoromethyl halides: Front- and back-side attack vs. complex formation, J. Phys. Chem. A, 2006, 110, 4, 1350-1363, https://doi.org/10.1021/jp0541011 . [all data]

Connor, Zafarani-Moattar, et al., 1982
Connor, J.A.; Zafarani-Moattar, M.T.; Bickerton, J.; El-Saied, N.I.; Suradi, S.; Carson, R.; Al Takkhin, G.; Skinner, H.A., Organomet., 1982, 1, 1166. [all data]

Coomber and Whittle, 1967, 2
Coomber, J.W.; Whittle, E., Bond dissociation energies from equilibrium studies. Part 3.-D(CF3-Cl), D(C2F5-Cl) and the enthalpy of formation of CF3Cl, Trans. Faraday Soc., 1967, 63, 2656-2667. [all data]

Corbett, Tarr, et al., 1963
Corbett, P.; Tarr, A.M.; Whittle, E., Vapour-phase bromination of fluoroform and methane, Trans. Faraday Soc., 1963, 59, 1609. [all data]

Coomber and Whittle, 1967, 3
Coomber, J.W.; Whittle, E., Bond dissociation energies from equilibrium studies. Part 2.-D(CF3-CF3) and enthalpy of formation of C2F6, Trans. Faraday Soc., 1967, 63, 1394-1401. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Compton, Reinhardt, et al., 1978
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization between alkali atoms and some methane derivatives: Electron affinities for CH3NO2, CF3I, and CF3Br, J. Chem. Phys., 1978, 68, 4360. [all data]

Clay, Walters, et al., 1994
Clay, J.T.; Walters, E.A.; Grover, J.R.; Willcox, M.V., Photoionization of gas-phase bromotrifluoromethane and its comlexes with methanol: State dependence of intracluster reactions, J. Chem. Phys., 1994, 101, 2069. [all data]

Wang and Leroi, 1983
Wang, F.C.-Y.; Leroi, G.E., Photoionization and fragmentation of halogenated methanes, Ann. Isr. Phys. Soc., 1983, 6, 210. [all data]

Bock, Wittmann, et al., 1982
Bock, H.; Wittmann, J.; Mintzer, J.; Russow, J., Ni/Pd-katalysierte gasphasen-bromierung von trifluormethan, Chem. Ber., 1982, 115, 2346. [all data]

Marriott and Craggs, 1956
Marriott, J.; Craggs, J.D., Ionization and dissociation by electron impact. I. Trifluoromethyl halides, J. Electron., 1956, 1, 405. [all data]

Jacobson, Steigman, et al., 1956
Jacobson, A.; Steigman, J.; Strakna, R.A.; Friedland, S.S., Appearance potential study of CBrF3, J. Chem. Phys., 1956, 24, 637. [all data]

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Notes

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