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
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
  • Gas Chromatography
  • References
  • Notes
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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 (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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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

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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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

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

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)

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (50 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

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:   C_3ν     Symmetry Number σ = 3

Source: Shimanouchi, 1972

Notes

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, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, Site Links, NIST Free Links, 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]

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Altunin, V.V.; Geller, V.Z.; Kremenvskaya, E.A.; Perel'shtein, I.I.; Petrov, E.K., Thermophysical Properties of Freons, Methane Ser. Part 2, Vol. 9, NSRDS-USSR, Selover, T. B., Ed., Hemisphere, New York, 1987. [all data]

Streng, 1971
Streng, A.G., Miscibility and Compatibility of Some Liquid and Solidified Gases at Low Temperature, J. Chem. Eng. Data, 1971, 16, 357. [all data]

Croll and Scott, 1964
Croll, I.M.; Scott, R.L., Fluorocarbon Solutions at Low Termperatures IV. The Liquid Mixtures CH4 + CClF3, CH2F2 + CClF3, CHF3 + CClF3, CF4 + CClF3, C2H6 + CClF3, C2H6 + CF4, and CHF3 + CF4, J. Phys. Chem., 1964, 68, 3853. [all data]

Weber, 1989
Weber, L.A., Simple Apparatus for Vapor-Liquid Equilibrium Measurements with Data for the Binary Systems of Carbon Dioxide with n-Butane and Isobutane, J. Chem. Eng. Data, 1989, 34, 171. [all data]

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Oguchi, K.; Tanishita, I.; Watanabe, K.; Yamaguchi, T.; Sasayama, A., Experimental Study of P-V-T Properties of Fluorocarbon Refrigerant R 13 (CClF3), (Second Report)., Bull. JSME, 1975, 18, 126, 1456. [all data]

Khodeeva and Gubochkin, 1977
Khodeeva, S.M.; Gubochkin, I.V., The liquid-gas boundary curves in the vicinity of the critical points of Freon-13 and Freon-23 (trifluorochloromethane and trifluoro-methane, Russ. J. Phys. Chem. (Engl. Transl.), 1977, 51, 998. [all data]

Tsiklis and Prokhorov, 1967
Tsiklis, D.S.; Prokhorov, V.M., Phase equilibria in systems containing fluorine compounds, Zh. Fiz. Khim., 1967, 41, 2195-9. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

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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
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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]

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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]

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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]

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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]

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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]

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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]

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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]

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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]

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

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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]

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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, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, Site Links, NIST Free Links, References

• Symbols used in this document:
  

  AE	Appearance energy
  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
  Ttriple	Triple point temperature
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔfH°gas	Enthalpy of formation of gas 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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