Methane, trifluoroiodo-

• Formula: CF₃I
• Molecular weight: 195.9104
• IUPAC Standard InChI: InChI=1S/CF3I/c2-1(3,4)5 Copy

  
• IUPAC Standard InChIKey: VPAYJEUHKVESSD-UHFFFAOYSA-N Copy
• CAS Registry Number: 2314-97-8
• 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: Iodotrifluoromethane; Perfluoromethyl iodide; Trifluoroiodomethane; Trifluoromethyl iodide; CF3I; Trifluoriodomethane; CIF3
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • Ion clustering data
• Data at other public NIST sites:
  • 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

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:
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
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

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, Gas phase ion energetics data, 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]

Goy, Lord, et al., 1967
Goy, C.A.; Lord, A.; Pritchard, H.O., Kinetics and thermodynamics of the reaction between iodine and fluoroform and the heat of formation of trifluoromethyl iodide, J. Phys. Chem., 1967, 71, 1086-1089. [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]

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [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]

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

Banks, Emel«65533»us, et al., 1948
Banks, A.A.; Emel«65533»us, H.J.; Haszeldine, R.N.; Kerrigan, V., 443. The reaction of bromine trifluoride and iodine pentafluoride with carbon tetrachloride, tetrabromide, and tetraiodide and with tetraiodoethylene, J. Chem. Soc., 1948, 2188, https://doi.org/10.1039/jr9480002188 . [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]

Compton, Reinhardt, et al., 1978
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization between alkali atoms and some methane derivatives: Electron affinities for CH₃NO₂, CF₃I, and CF₃Br, J. Chem. Phys., 1978, 68, 4360. [all data]

Tang, Mathur, et al., 1976
Tang, S.Y.; Mathur, B.P.; Roth, E.W.; Reck, G.P., Negative ion formation in halocarbons by charge exchange with cesium, J. Chem. Phys., 1976, 64, 1270. [all data]

McNamee, Lacmann, et al., 1973
McNamee, P.E.; Lacmann, K.; Herschbach, D.R., Translational Energy Dependence of Product Energy and Angular Distribution for the K + CH3I Reaction. Comments., Faraday Disc. Chem. Soc., 1973, 55, 318. [all data]

Bancroft, Yates, et al., 1984
Bancroft, G.M.; Yates, B.W.; Tan, K.H.; Coatsworth, L.L., High resolution gas phase photoelectron spectra using synchrotron radiation. selective enhancement of the I 5p cross section in CF₃I due to photoexcitation of I 4d electrons, J. Chem. Soc., Chem. Commun., 1984, 1613. [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]

Berman, Beauchamp, et al., 1981
Berman, D.W.; Beauchamp, J.L.; Thorne, L.R., Ion cyclotron resonance and photoionization investigations of the thermochemistry and reactions of ions derived from CF₃I, Int. J. Mass Spectrom. Ion Phys., 1981, 39, 47. [all data]

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

Dorman, 1964
Dorman, F.H., Appearance potentials of the fragment ions from CF₃I, J. Chem. Phys., 1964, 41, 2857. [all data]

Marriott and Craggs, 1956
Marriott, J.; Craggs, J.D., Ionization and dissociation by electron impact. I. Trifluoromethyl halides, J. Electron., 1956, 1, 405. [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]

Cvitas, Gusten, et al., 1977
Cvitas, J.; Gusten, H.; Klasinc, L.; Novadj, I.; Vancik, H., Photoelectron spectra of bromo- iodotrifluoromethane, Z. Naturforsch. A:, 1977, 32, 1528. [all data]

Powis, Dutuit, et al., 1990
Powis, I.; Dutuit, O.; Richard-Viard, M.; Guyon, P.M., Photoion anisotropy in dissociative photoionization of CF₃I, J. Chem. Phys., 1990, 92, 1643. [all data]

Bombach, Dannacher, et al., 1982
Bombach, R.; Dannacher, J.; Stadelmann, J.-P.; Vogt, J.; Thorne, L.R.; Beauchamp, J.L., Photoelectron-photoion coincidence study of CF₃I. Implications for the CW IR laser multiphoton dissociation of CF₃I⁺, Chem. Phys., 1982, 66, 403. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  Tboil	Boiling point
  ΔcH°gas	Enthalpy of combustion of gas at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔvapH	Enthalpy of vaporization

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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