Chlorotrifluoromethane

• Formula: CClF₃
• Molecular weight: 104.459
• IUPAC Standard InChI: InChI=1S/CClF3/c2-1(3,4)5 Copy

  
• IUPAC Standard InChIKey: AFYPFACVUDMOHA-UHFFFAOYSA-N Copy
• 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
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Henry's Law data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
  • Fluid Properties
• Data at other public NIST sites:
  • Electron-Impact Ionization Cross Sections (on physics web site)
  • 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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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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
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)

 +  =  + 

By formula: I₂ + CClF₃ = CF₃I + ClI

 +  =  + 

By formula: BrCl + CClF₃ = CBrF₃ + Cl₂

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

Ionization energy determinations

Appearance energy determinations

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 by: 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

 +  = ( • )

By formula: CH₃⁺ + CClF₃ = (CH₃⁺ • CClF₃)

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

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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]

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]

Zhang, Cooper, et al., 1991
Zhang, W.; Cooper, G.; Ibuki, T.; Brion, C.E., Excitation and ionization of freon molecules. II. Absolute oscillator strengths for the photoabsorption (7.5-200 eV) and the ionic photofragmentation (12.5-80 eV) of CF₃Cl, Chem. Phys., 1991, 151, 343. [all data]

Kischlat and Morgner, 1985
Kischlat, W.; Morgner, H., Comparative study of He(23S)-penning ionization and He(I) photoionization of CF₄, CCl₄, and the chlorofluoromethanes by electron-ion coincidence, J. Electron Spectrosc. Relat. Phenom., 1985, 35, 273. [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]

Jochims, Lohr, et al., 1976
Jochims, H.-W.; Lohr, W.; Baumgartel, H., Photoreactions of small organic molecules V. Absorption-, photoion- and resonancephotoelectron-spectra of CF₃Cl, CF₂Cl₂, CFCl₃ in the energy range 10-25 eV, Ber. Bunsen-Ges. Phys. Chem., 1976, 80, 130. [all data]

Ajello, Huntress, et al., 1976
Ajello, J.M.; Huntress, W.T., Jr.; Rayermann, P., A photoionization mass spectrometer study of CFCl₃, CF₂Cl₂ and CF₃Cl, J. Chem. Phys., 1976, 64, 4746. [all data]

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

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Jadrny, Karlsson, et al., 1977
Jadrny, R.; Karlsson, L.; Mattsson, L.; Siegbahn, K., Valence electron spectra of the chlorofluoromethanes CF₃Cl, CF₂Cl₂ and CFCl₃, Phys. Scr., 1977, 16, 235. [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]

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]

Powis, 1980
Powis, I., The dissociation of state-selected CF₃X⁺ molecular ions, Mol. Phys., 1980, 39, 311. [all data]

Schenk, Oertel, et al., 1979
Schenk, H.; Oertel, H.; Baumgartel, H., Photoreactions of small organic molecules VII Photoionization studies on the ion-pair formation of the fluorochloromethanes CF₂Cl₂, CF₃Cl, and CFCl₃, Ber. Bunsen-Ges. Phys. Chem., 1979, 83, 683. [all data]

Leyland, Majer, et al., 1970
Leyland, L.M.; Majer, J.R.; Robb, J.C., Heat of formation of the CF₂Cl. radical, J. Chem. Soc. Faraday Trans., 1970, 66, 898. [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, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  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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