Bromotrifluoromethane

• Formula: CBrF₃
• Molecular weight: 148.910
• IUPAC Standard InChI: InChI=1S/CBrF3/c2-1(3,4)5 Copy

  
• IUPAC Standard InChIKey: RJCQBQGAPKAMLL-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-63-8
• 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: Methane, bromotrifluoro-; Bromofluoroform; F 13B1; Fluorocarbon 1301; Freon 13B1; FC 13B1; Halon 1301; Monobromotrifluoromethane; R 13B1; Trifluorobromomethane; Trifluoromethyl bromide; Trifluoromonobromomethane; CF3Br; Refrigerant 13B1; Carbon monobromide trifluoride; UN 1009; CBrF3; Daiflon 13B1; Flugex 13B1; Khladon 13B1
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• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • UV/Visible spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

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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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

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

Enthalpy of vaporization

Antoine Equation Parameters

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

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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

 +  = ( • )

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

 +  = CBrClF₃^-

By formula: Cl^- + CBrF₃ = CBrClF₃^-

 +  = CBr₂F₃^-

By formula: Br^- + CBrF₃ = CBr₂F₃^-

C₆F₃MnO₅ (cr) + 1.5 (g) =  (cr) + 5 (g) +  (g)

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

C₇F₃MnO₆ (cr) + 1.5 (g) =  (cr) + 6 (g) +  (g)

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

 +  =  + 

By formula: BrCl + CClF₃ = CBrF₃ + Cl₂

 +  =  + 

By formula: I₂ + CBrF₃ = CF₃I + BrI

 +  =  + 

By formula: CHF₃ + Br₂ = HBr + CBrF₃

 +  =  + 

By formula: HBr + CBrF₃ = CHF₃ + Br₂

 +  = 2

By formula: C₂F₆ + Br₂ = 2CBrF₃

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

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

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

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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Additional Data

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

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References

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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]

Dibeler, Reese, et al., 1956
Dibeler, V.H.; Reese, R.M.; Mohler, F.L., Ionization and dissociation of the trifluoromethyl halides by electron impact, J. Res. NBS, 1956, 57, 113. [all data]

Cvitas, Gusten, et al., 1977
Cvitas, J.; Gusten, H.; Klasinc, L.; Novadj, I.; Vancik, H., Photoelectron spectra of bromo- iodotrifluoromethane, Z. Naturforsch. A:, 1977, 32, 1528. [all data]

Uehara, Saito, et al., 1973
Uehara, Y.; Saito, N.; Yonezawa, T., Ionization potentials of trifluoromethyl and methyl halides by photoelectron spectroscopy and calculations by extended Hucket and CNDO/2 methods, Chem. Lett., 1973, 495. [all data]

Doucet, Sauvageau, et al., 1973
Doucet, J.; Sauvageau, P.; Sandorfy, C., Vacuum ultraviolet and photoelectron spectra of fluoro-chloro derivatives of methane, J. Chem. Phys., 1973, 58, 3708. [all data]

Cradock, Ebsworth, et al., 1973
Cradock, S.; Ebsworth, E.A.V.; Whiteford, R.A., Photoelectron spectra of some simple fluorosilanes, J. Chem. Soc. Dalton Trans., 1973, 22, 2401. [all data]

Noutary, 1968
Noutary, C.J., Mass spectrometric study of some fluorocarbons and trifluoromethyl halides, J.Res. NBS, 1968, 72A, 479. [all data]

Davidson, 1951
Davidson, N., The ultraviolet absorption spectra and the refractive indices of some fluorobromomethanes, J. Am. Chem. Soc., 1951, 73, 467-468. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Cp,liquid	Constant pressure heat capacity of liquid
  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  Pc	Critical pressure
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ρc	Critical density

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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