Bromotrifluoromethane
- Formula: CBrF3
- Molecular weight: 148.910
- IUPAC Standard InChIKey: RJCQBQGAPKAMLL-UHFFFAOYSA-N
- 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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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes
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 |
---|---|---|---|---|---|
ΔfH°gas | -155.10 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1969 |
ΔfH°gas | -154.72 ± 0.70 | kcal/mol | Eqk | Coomber and Whittle, 1967 | Reanalyzed by Cox and Pilcher, 1970, Original value = -156.4 kcal/mol; ALS |
ΔfH°gas | -155.22 ± 0.76 | kcal/mol | Eqk | Lord, Goy, et al., 1967 | Reanalyzed by Cox and Pilcher, 1970, Original value = -154.1 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 71.181 | cal/mol*K | Review | Chase, 1998 | Data 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 | 9.145020 | 25.59030 |
B | 37.61231 | 0.136113 |
C | -32.90449 | -0.027583 |
D | 10.35390 | 0.001912 |
E | -0.101688 | -1.599050 |
F | -159.5700 | -167.1450 |
G | 71.83260 | 95.57280 |
H | -155.1000 | -155.1000 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1969 | Data last reviewed in June, 1969 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
39.15 | 293. | Stolyarov and Chashkin, 1984 | T = 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 |
---|---|---|---|---|---|
Tboil | 215.3 | K | N/A | PCR Inc., 1990 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 98.47 | K | N/A | McDonald, Shrader, et al., 1959 | Metastable crystal phase; Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 98.72 | K | N/A | McDonald, Shrader, et al., 1959 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 340.08 | K | N/A | Higashi, Uematsu, et al., 1985 | Uncertainty assigned by TRC = 0.02 K; by disappearance of the meniscus; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 39.04 | atm | N/A | Higashi, Uematsu, et al., 1985 | Uncertainty assigned by TRC = 0.03 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 5.13 | mol/l | N/A | Higashi, Uematsu, et al., 1985 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
4.25 | 291. | A | Stephenson and Malanowski, 1987 | Based on data from 276. to 340. K.; AC |
4.23 | 252. | A | Stephenson and Malanowski, 1987 | Based on data from 160. to 267. K.; AC |
4.57 | 180. | N/A | Kudchadker, Kudchadker, et al., 1979 | Based 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 215.4 | 4.57981 | 1018.31 | 7.086 | McDonald, Shrader, et al., 1959, 2 |
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 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 138.6 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 131.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.91 ± 0.20 | NBIE | Compton, Reinhardt, et al., 1978 | G2MP2 calculations indicate an EA of ca. 0.6 eV; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.404 ± 0.014 | PI | Clay, Walters, et al., 1994 | LL |
11.76 ± 0.02 | PI | Wang and Leroi, 1983 | LBLHLM |
11.7 | PE | Bock, Wittmann, et al., 1982 | LBLHLM |
11.82 ± 0.02 | EI | Marriott and Craggs, 1956 | RDSH |
11.89 ± 0.10 | EI | Jacobson, Steigman, et al., 1956 | RDSH |
12.3 ± 0.3 | EI | Dibeler, Reese, et al., 1956 | RDSH |
12.4 | PE | Bock, Wittmann, et al., 1982 | Vertical value; LBLHLM |
12.08 ± 0.05 | PE | Cvitas, Gusten, et al., 1977 | Vertical value; LLK |
12.10 | PE | Uehara, Saito, et al., 1973 | Vertical value; LLK |
12.0 | PE | Doucet, Sauvageau, et al., 1973 | Vertical value; LLK |
12.12 ± 0.02 | PE | Cradock, Ebsworth, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
Br+ | 15.69 ± 0.02 | ? | EI | Clay, Walters, et al., 1994 | LL |
Br+ | 16.7 ± 0.1 | ? | EI | Marriott and Craggs, 1956 | RDSH |
C+ | 33. ± 1. | ? | EI | Dibeler, Reese, et al., 1956 | RDSH |
CBrF2+ | 14.01 ± 0.06 | F | PI | Clay, Walters, et al., 1994 | LL |
CF2Br+ | 15.0 ± 0.1 | F | EI | Marriott and Craggs, 1956 | RDSH |
CF2Br+ | 15.0 ± 0.7 | F | EI | Dibeler, Reese, et al., 1956 | RDSH |
CF+ | 22.9 ± 0.5 | ? | EI | Dibeler, Reese, et al., 1956 | RDSH |
CF2+ | 18.02 ± 0.13 | ? | PI | Clay, Walters, et al., 1994 | LL |
CF2+ | 18. ± 0. | ? | EI | Marriott and Craggs, 1956 | RDSH |
CF3+ | 11.56 ± 0.02 | Br | PI | Clay, Walters, et al., 1994 | LL |
CF3+ | 11.71 | Br | PI | Noutary, 1968 | RDSH |
F+ | 29. ± 1. | ? | EI | Dibeler, Reese, et al., 1956 | RDSH |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
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
+
= CBr2F3-
By formula: Br- + CBrF3 = CBr2F3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.90 ± 0.20 | kcal/mol | TDAs | Bogdanov and McMahon, 2006 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.28 | kcal/mol | TDAs | Bogdanov and McMahon, 2006 | gas phase; B |
By formula: CH3+ + CBrF3 = (CH3+ • CBrF3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 53.6 | kcal/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 48.3 kcal/mol; Foster, Williamson, et al., 1974; M |
+
= CBrClF3-
By formula: Cl- + CBrF3 = CBrClF3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.50 ± 0.20 | kcal/mol | TDAs | Bogdanov and McMahon, 2006 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.20 | kcal/mol | TDAs | Bogdanov and McMahon, 2006 | gas 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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Due to licensing restrictions, this spectrum cannot be downloaded.
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 |
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
- 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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