Methyl fluoride

• Formula: CH₃F
• Molecular weight: 34.0329
• IUPAC Standard InChI: InChI=1S/CH3F/c1-2/h1H3 Copy

  
• IUPAC Standard InChIKey: NBVXSUQYWXRMNV-UHFFFAOYSA-N Copy
• CAS Registry Number: 593-53-3
• 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: Fluoromethane; Methane, fluoro-; Freon 41; CH3F; UN 2454; R 41; HFC-41; Refrigerant gas R 41
• 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
  • References
  • Notes
• Other data available:
  • Gas Chromatography
  • Fluid Properties
• Data at other public NIST sites:
  • Computational Chemistry Comparison and Benchmark Database
  • 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 (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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
RCD - Robert C. Dunbar

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: Cl^- + CH₃F = (Cl^- • CH₃F)

CH₂F^- +  =

By formula: CH₂F^- + H⁺ = CH₃F

HO₂S⁺ +  = (HO₂S⁺ • )

By formula: HO₂S⁺ + CH₃F = (HO₂S⁺ • CH₃F)

 +  = ( • )

By formula: CH₃⁺ + CH₃F = (CH₃⁺ • CH₃F)

 +  = ( • )

By formula: Li⁺ + CH₃F = (Li⁺ • CH₃F)

CH₆N⁺ +  = (CH₆N⁺ • )

By formula: CH₆N⁺ + CH₃F = (CH₆N⁺ • CH₃F)

CH₄F⁺ +  = (CH₄F⁺ • )

By formula: CH₄F⁺ + CH₃F = (CH₄F⁺ • CH₃F)

C₅O₅W (g) +  (g) = C₆H₃FO₅W (g)

By formula: C₅O₅W (g) + CH₃F (g) = C₆H₃FO₅W (g)

 +  = ( • )

By formula: Al⁺ + CH₃F = (Al⁺ • CH₃F)

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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to CH₃F⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

CH₂F^- +  =

By formula: CH₂F^- + H⁺ = CH₃F

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 as indicated in comments:
RCD - Robert C. Dunbar
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

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: Al⁺ + CH₃F = (Al⁺ • CH₃F)

 +  = ( • )

By formula: CH₃⁺ + CH₃F = (CH₃⁺ • CH₃F)

CH₄F⁺ +  = (CH₄F⁺ • )

By formula: CH₄F⁺ + CH₃F = (CH₄F⁺ • CH₃F)

CH₆N⁺ +  = (CH₆N⁺ • )

By formula: CH₆N⁺ + CH₃F = (CH₆N⁺ • CH₃F)

 +  = ( • )

By formula: Cl^- + CH₃F = (Cl^- • CH₃F)

HO₂S⁺ +  = (HO₂S⁺ • )

By formula: HO₂S⁺ + CH₃F = (HO₂S⁺ • CH₃F)

 +  = ( • )

By formula: Li⁺ + CH₃F = (Li⁺ • CH₃F)

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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Additional Data

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

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, 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]

Lias, Karpas, et al., 1985
Lias, S.G.; Karpas, Z.; Liebman, J.F., Halomethylenes: effects of halogen substitution on absolute heats of formation, J. Am. Chem. Soc., 1985, 107, 6089-6096. [all data]

Papousek, Tesar, et al., 1991
Papousek, D.; Tesar, R.; Pracna, P.; Civis, S.; Winnewisser, M.; Belov, S.P.; Tret'yakov, M.Y., High-resolution Fourier transform and submillimeter-wave study of the ν6 band of methyl-12C fluoride, J. Mol. Spectrosc., 1991, 147, 279-99. [all data]

PCR Inc., 1990
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Filatov, Makarov, et al., 1968
Filatov, A.S.; Makarov, S.P.; Yakubovich, A.Ya., Halogenation of 1,1,1-Trifluoroazomethane, Zh. Obshch. Khim., 1968, 38, 33. [all data]

Fonseca and Lobo, 1989
Fonseca, I.M.A.; Lobo, L.Q., Thermodynamics of liquid mixtures of xenon and methyl fluoride, Fluid Phase Equilib., 1989, 47, 249. [all data]

Bominaar, Biswas, et al., 1987
Bominaar, S.A.R.C.; Biswas, S.N.; Trappeniers, N.J.; Ten Seldam, C.A., (p, Vm, T) properties of methyl fluoride in the (gas + liquid) critical region, J. Chem. Thermodyn., 1987, 19, 959. [all data]

Cawood and Patterson, 1932
Cawood, W.; Patterson, H.S., Some Physical Constants of Methyl Fluoride, and the Atomic Weight of Fluorine, J. Chem. Soc., 1932, 1932, 2180. [all data]

Biswas, Ten Seldam, et al., 1989
Biswas, S.N.; Ten Seldam, C.A.; Bominaar, S.A.R.C.; Trappeniers, N.J., Liquid-vapor coexistence curve of methyl fluoride in the critical region, Fluid Phase Equilib., 1989, 49, 1-7. [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]

Li and Rossini, 1961
Li, J.C.M.; Rossini, F.D., Vapor Pressures and Boiling Points of the l-Fluoroalkanes, l-Chloroalkanes, l-Bromoalkanes, and l-Iodoalkanes, C ₁ to C ₂₀ ., J. Chem. Eng. Data, 1961, 6, 2, 268-270, https://doi.org/10.1021/je60010a025 . [all data]

Dykyj, 1970
Dykyj, J., Petrochemica, 1970, 10, 2, 51. [all data]

Michels and Wassenaar, 1948
Michels, A.; Wassenaar, T., Vapour pressure of methylfluoride, Physica, 1948, 14, 2-3, 104-110, https://doi.org/10.1016/0031-8914(48)90030-5 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Moles and Batuecas, 1919
Moles, E.; Batuecas, T.J., J. Chim. Phys. Phys.-Chim. Biol., 1919, 17, 537. [all data]

Oi, Shulman, et al., 1983
Oi, Takao; Shulman, Jan; Popowicz, Anthony; Ishida, Takanobu, Vapor pressure isotope effects in liquid methyl fluoride, J. Phys. Chem., 1983, 87, 16, 3153-3160, https://doi.org/10.1021/j100239a038 . [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Rogers, Simpson, et al., 2010
Rogers, N.J.; Simpson, M.J.; Tuckett, R.P.; Dunn, K.F.; Latimer, C.J., Vacuum-UV negative photoion spectroscopy of CH3F, CH3Cl and CH3Br, Phys. Chem. Chem. Phys., 2010, 12, 36, 10971-10980, https://doi.org/10.1039/c0cp00234h . [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

McMahon and Kebarle, 1986
McMahon, T.B.; Kebarle, P., Strong hydrogen bonding in gas-phase ions: A high pressure mass spectrometric study of formation and energetics of methyl fluoride proton bound dimer, J. Am. Chem. Soc., 1986, 108, 6502. [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]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Meot-Ner, 1984
Meot-Ner, (Mautner)M., The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects, J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015 . [all data]

Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Brown, Ishikawa, et al., 1990
Brown, C.E.; Ishikawa, Y.; Hackett, P.A.; Rayner, D.M., J. Am. Chem. Soc., 1990, 112, 2530. [all data]

Bouchard, Brenner, et al., 1997
Bouchard, F.; Brenner, V.; Carra, C.; Hepburn, J.W.; Koyanagi, G.K.; McMahon, T.B.; Ohanessian, G.; Peschke, M., Energetics and Structure of Complexes of Al+ with Small Organic Molecules in the Gas Phase, J. Phys. Chem. A, 1997, 101, 33, 5885, https://doi.org/10.1021/jp9703465 . [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]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Bieri, Asbrink, et al., 1981
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4 nm He(II) photoelectron spectra of organic molecules. Part IV. Fluoro-compounds (C,H,F), J. Electron Spectrosc. Relat. Phenom., 1981, 23, 281. [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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Holmes, J.L.; Lossing, F.P.; Terlouw, J.K.; Burgers, P.C., Novel gas-phase ions. The radical cations [CH₂XH]⁺. (X = F, Cl, Br, I, OH, NH², SH) and [CH₂CH₂NH₃]⁺., Can. J. Chem., 1983, 61, 2305. [all data]

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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, References

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  Pc	Critical pressure
  Ptriple	Triple point pressure
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  Tboil	Boiling point
  Tc	Critical 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
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy 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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