Chlorotrifluoromethane
- Formula: CClF3
- Molecular weight: 104.459
- IUPAC Standard InChI: InChI=1S/CClF3/c2-1(3,4)5
- IUPAC Standard InChIKey: AFYPFACVUDMOHA-UHFFFAOYSA-N
- CAS Registry Number: 75-72-9
- 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: Monochlorotrifluoromethane; Methane, chlorotrifluoro-; Arcton 3; F 13; Freon 13; FC 13; Genetron 13; R 13; Trifluorochloromethane; Trifluoromethyl chloride; Trifluoromonochlorocarbon; CF3Cl; Halocarbon 13/ucon 13; UN 1022; CClF3; Frigen 13; Refrigerant 13; CFC-13; Chlorotrifluromethane; Halocarbon 13; Khladon 13
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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 | -710. ± 30. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 285.35 | J/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 (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 600. | 600. to 6000. |
|---|---|---|
| A | 10.77116 | 103.9222 |
| B | 266.0384 | 2.837556 |
| C | -298.3581 | -0.664553 |
| D | 126.6547 | 0.051336 |
| E | -0.003404 | -5.531122 |
| F | -720.5936 | -755.6764 |
| G | 231.1915 | 384.5083 |
| H | -707.9328 | -707.9328 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in June, 1969 | Data last reviewed in June, 1969 |
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
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+ + CClF3 = (CH3+ • CClF3)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 221. | kJ/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M |
+
=
+
By formula: I2 + CClF3 = CF3I + ClI
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 72.3 ± 1.1 | kJ/mol | Eqk | Lord, Goy, et al., 1967 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 71.55 ± 0.71 kJ/mol; ALS |
+
=
+
By formula: BrCl + CClF3 = CBrF3 + Cl2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 44.73 ± 0.63 | kJ/mol | Eqk | Coomber and Whittle, 1967 | gas phase; ALS |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, 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
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxanes | 209. | Zenkevich, Eliseenkov, et al., 2006 | Program: not specified |
| Capillary | Porapack Q | 190. | Zenkevich and Rodin, 2004 | Program: not specified |
| Capillary | Porapack Q | 190. | Zenkevich and Rodin, 2004 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, 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]
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]
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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Coomber and Whittle, 1967
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]
Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.,
Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds,
Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]
Zenkevich and Rodin, 2004
Zenkevich, I.G.; Rodin, A.A.,
Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices,
J. Ecol. Chem. (Rus.), 2004, 13, 1, 22-28. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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