Methyl fluoride

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Phase change data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

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:


Gas phase ion energetics data

Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes

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)

Quantity Value Units Method Reference Comment
IE (evaluated)12.50 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)143.1kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity136.6kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
12.45PEKimura, Katsumata, et al., 1981LLK
12.54PEBieri, Asbrink, et al., 1981LLK
12.54PEBrundle, Robin, et al., 1970RDSH
12.50PIKrauss, Walker, et al., 1968RDSH
13.04PEKimura, Katsumata, et al., 1981Vertical value; LLK
13.05PEUehara, Saito, et al., 1973Vertical value; LLK
13.05EIHarshbarger, Robin, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2F+13.6 ± 0.2HEIHolmes, Lossing, et al., 1983LBLHLM
CH2F+13.37HPIKrauss, Walker, et al., 1968RDSH
CH2F+13.25 ± 0.06HEIMartin, Lampe, et al., 1966RDSH
CH3+12.56F-PIKrauss, Walker, et al., 1968RDSH
CH3+16.25FPIKrauss, Walker, et al., 1968RDSH

De-protonation reactions

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

Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, 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

Spectrum

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Mass spectrum
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Additional Data

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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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References

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

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]

Brundle, Robin, et al., 1970
Brundle, C.R.; Robin, M.B.; Basch, H., Electronic energies and electronic structures of the fluoromethanes, J. Chem. Phys., 1970, 53, 2196. [all data]

Krauss, Walker, et al., 1968
Krauss, M.; Walker, J.A.; Dibeler, V.H., Mass spectrometric study of photoionization. X. Hydrogen chloride and methyl halides, J. Res. NBS, 1968, 72A, 281. [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]

Harshbarger, Robin, et al., 1973
Harshbarger, W.R.; Robin, M.B.; Lassettre, E.N., The electron impact spectra of the fluoromethanes, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 319. [all data]

Holmes, Lossing, et al., 1983
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]

Martin, Lampe, et al., 1966
Martin, R.H.; Lampe, F.W.; Taft, R.W., An electron-impact study of ionization and dissociation in methoxy- and halogen- substituted methanes, J. Am. Chem. Soc., 1966, 88, 1353. [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]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References