Bromotrifluoromethane
- Formula: CBrF3
- Molecular weight: 148.910
- IUPAC Standard InChI: InChI=1S/CBrF3/c2-1(3,4)5
- 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
View 3d structure (requires JavaScript / HTML 5) - 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
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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 |
|---|---|---|---|---|---|
| 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
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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 |
|---|---|---|---|
| 39.15 | 293. | Stolyarov and Chashkin, 1984 | T = 163 to 293 K. |
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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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
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 |
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: C3ν 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
| VS | Very strong |
| M | Medium |
| p | Polarized |
| dp | Depolarized |
| C | 3~6 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, 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]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
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- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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