Methyl fluoride

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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
Δfgas-55.999kcal/molReviewChase, 1998Data last reviewed in December, 1963
Δfgas-59.0kcal/molIonLias, Karpas, et al., 1985ALS
Quantity Value Units Method Reference Comment
gas,1 bar53.260cal/mol*KReviewChase, 1998Data last reviewed in December, 1963

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 1200.1200. to 6000.
A -2.10387021.18760
B 37.011502.413841
C -21.78540-0.463092
D 5.1505910.030811
E 0.162692-5.145550
F -56.28989-73.38301
G 41.5175964.53979
H -56.00010-56.00010
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1963 Data last reviewed in December, 1963

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

Quantity Value Units Method Reference Comment
Tboil195.KN/APapousek, Tesar, et al., 1991Uncertainty assigned by TRC = 2. K; TRC
Tboil194.6KN/APCR Inc., 1990BS
Tboil195.KN/AFilatov, Makarov, et al., 1968Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Ptriple0.00365atmN/AFonseca and Lobo, 1989Uncertainty assigned by TRC = 0.00005 atm; TRC
Quantity Value Units Method Reference Comment
Tc317.4KN/ABominaar, Biswas, et al., 1987Uncertainty assigned by TRC = 0.5 K; PVT by Burnett method. R41; TRC
Tc317.7KN/ACawood and Patterson, 1932Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Pc57.93atmN/ABominaar, Biswas, et al., 1987Uncertainty assigned by TRC = 0.5788 atm; PVT by Burnett method. R41; TRC
Pc58.0000atmN/ACawood and Patterson, 1932Uncertainty assigned by TRC = 0.2000 atm; TRC
Quantity Value Units Method Reference Comment
ρc9.20mol/lN/ABiswas, Ten Seldam, et al., 1989Uncertainty assigned by TRC = 0.06 mol/l; from equation of state fit to obs. density; TRC
ρc9.17mol/lN/ABiswas, Ten Seldam, et al., 1989Uncertainty assigned by TRC = 0.06 mol/l; from extraplation of rectilinear diameter; TRC
ρc9.14mol/lN/ABominaar, Biswas, et al., 1987Uncertainty assigned by TRC = 0.0091 mol/l; PVT by Burnett Method, R41. Original units mol m-3; TRC
ρc8.824mol/lN/ACawood and Patterson, 1932Uncertainty assigned by TRC = 0.009 mol/l; TRC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
4.04227.AStephenson and Malanowski, 1987Based on data from 205. to 242. K.; AC
4.04273.AStephenson and Malanowski, 1987Based on data from 240. to 288. K.; AC
4.09193.A,EStephenson and Malanowski, 1987Based on data from 141. to 208. K. See also Li and Rossini, 1961 and Dykyj, 1970.; AC
3.92202.N/AStephenson and Malanowski, 1987Based on data from 165. to 217. K. See also Michels and Wassenaar, 1948 and Boublik, Fried, et al., 1984.; AC
4.23183.AStephenson and Malanowski, 1987Based on data from 170. to 197. K. See also Moles and Batuecas, 1919 and Boublik, Fried, et al., 1984.; AC
4.28172.N/AOi, Shulman, et al., 1983Based on data from 133. to 211. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
164.26 to 216.773.0457395.889-64.151Michels and Wassenaar, 1948Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

Chlorine anion + Methyl fluoride = (Chlorine anion • Methyl fluoride)

By formula: Cl- + CH3F = (Cl- • CH3F)

Quantity Value Units Method Reference Comment
Δr11.5 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.3cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CH3Cl, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr5.4kcal/molICRLarson and McMahon, 1984gas phase; switching reaction(Cl-)CH3Cl, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M

CH2F- + Hydrogen cation = Methyl fluoride

By formula: CH2F- + H+ = CH3F

Quantity Value Units Method Reference Comment
Δr419.7 ± 4.6kcal/molEIAERogers, Simpson, et al., 2010gas phase; B
Δr409.0 ± 4.0kcal/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Δr400.6 ± 4.1kcal/molH-TSGraul and Squires, 1990gas phase; B

HO2S+ + Methyl fluoride = (HO2S+ • Methyl fluoride)

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

Quantity Value Units Method Reference Comment
Δr25.3kcal/molPHPMSMcMahon and Kebarle, 1986gas phase; switching reaction(SO2H+)SO2; M
Quantity Value Units Method Reference Comment
Δr28.4cal/mol*KPHPMSMcMahon and Kebarle, 1986gas phase; switching reaction(SO2H+)SO2; M

Methyl cation + Methyl fluoride = (Methyl cation • Methyl fluoride)

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

Quantity Value Units Method Reference Comment
Δr54.9kcal/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 48.3 kcal/mol; Foster, Williamson, et al., 1974; M

Lithium ion (1+) + Methyl fluoride = (Lithium ion (1+) • Methyl fluoride)

By formula: Li+ + CH3F = (Li+ • CH3F)

Quantity Value Units Method Reference Comment
Δr31.kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M

CH6N+ + Methyl fluoride = (CH6N+ • Methyl fluoride)

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

Quantity Value Units Method Reference Comment
Δr11.8kcal/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr23.3cal/mol*KPHPMSMeot-Ner, 1984gas phase; M

CH4F+ + Methyl fluoride = (CH4F+ • Methyl fluoride)

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

Quantity Value Units Method Reference Comment
Δr32. ± 2.kcal/molPHPMSMcMahon and Kebarle, 1986gas phase; switching reaction(SO2H+)SO2; Lias, Liebman, et al., 1984; M

C5O5W (g) + Methyl fluoride (g) = C6H3FO5W (g)

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

Quantity Value Units Method Reference Comment
Δr-11.2 ± 3.0kcal/molEqGBrown, Ishikawa, et al., 1990Temperature range: ca. 300-350 K; MS

Aluminum ion (1+) + Methyl fluoride = (Aluminum ion (1+) • Methyl fluoride)

By formula: Al+ + CH3F = (Al+ • CH3F)

Quantity Value Units Method Reference Comment
Δr21.5 ± 2.0kcal/molEqGBouchard, Brenner, et al., 1997RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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

Gas Phase Spectrum

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IR spectrum
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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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 41

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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     Symmetry Number σ = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH3 s-str 2930  E 2964 VS gas FR(2ν5)
a1 1 CH3 s-str 2930  E 2863 S gas FR(2ν5)
a1 2 CH3 s-deform 1464  A 1464 S gas
a1 3 CF str 1049  A 1048.6 S gas
e 4 CH3 d-str 3006  A 3005.8 S gas
e 5 CH3 d-deform 1467  A 1466.5 M gas
e 6 CH3 rock 1182  A 1182.4 M gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
A0~1 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References