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-155.10kcal/molReviewChase, 1998Data last reviewed in June, 1969
Δfgas-154.72 ± 0.70kcal/molEqkCoomber and Whittle, 1967Reanalyzed by Cox and Pilcher, 1970, Original value = -156.4 kcal/mol; ALS
Δfgas-155.22 ± 0.76kcal/molEqkLord, Goy, et al., 1967Reanalyzed by Cox and Pilcher, 1970, Original value = -154.1 kcal/mol; ALS
Quantity Value Units Method Reference Comment
gas,1 bar71.181cal/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 (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 1100.1100. to 6000.
A 9.14502025.59030
B 37.612310.136113
C -32.90449-0.027583
D 10.353900.001912
E -0.101688-1.599050
F -159.5700-167.1450
G 71.8326095.57280
H -155.1000-155.1000
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 (cal/mol*K) Temperature (K) Reference Comment
39.15293.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
Pc39.04atmN/AHigashi, Uematsu, et al., 1985Uncertainty assigned by TRC = 0.03 atm; 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 (kcal/mol) Temperature (K) Method Reference Comment
4.25291.AStephenson and Malanowski, 1987Based on data from 276. to 340. K.; AC
4.23252.AStephenson and Malanowski, 1987Based on data from 160. to 267. K.; AC
4.57180.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 (atm)
    T = temperature (K)

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Temperature (K) A B C Reference
129.5 to 215.44.579811018.317.086McDonald, 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:


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)138.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity131.5kcal/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
Δr13.90 ± 0.20kcal/molTDAsBogdanov and McMahon, 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr7.28kcal/molTDAsBogdanov and McMahon, 2006gas phase; B

Methyl cation + Bromotrifluoromethane = (Methyl cation • Bromotrifluoromethane)

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

Quantity Value Units Method Reference Comment
Δr53.6kcal/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 48.3 kcal/mol; Foster, Williamson, et al., 1974; M

Chlorine anion + Bromotrifluoromethane = CBrClF3-

By formula: Cl- + CBrF3 = CBrClF3-

Quantity Value Units Method Reference Comment
Δr16.50 ± 0.20kcal/molTDAsBogdanov and McMahon, 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr9.20kcal/molTDAsBogdanov and McMahon, 2006gas phase; B

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, References, Notes

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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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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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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]

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]

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]

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]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References