Methane, trifluoroiodo-

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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-589.11kJ/molReviewChase, 1998Data last reviewed in June, 1969
Δfgas-587.8 ± 3.2kJ/molEqkGoy, Lord, et al., 1967Reanalyzed by Cox and Pilcher, 1970, Original value = -583.2 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Δcgas-71.55 ± 0.71kJ/molEqkGoy, Lord, et al., 1967ALS
Quantity Value Units Method Reference Comment
gas,1 bar307.62J/mol*KReviewChase, 1998Data last reviewed in June, 1969

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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 1200.1200. to 6000.
A 44.50353107.3108
B 138.45270.420672
C -115.8533-0.083105
D 34.584070.005647
E -0.488716-6.529132
F -609.2155-638.9888
G 322.2914410.9475
H -589.1072-589.1072
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1969 Data last reviewed in June, 1969

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
B - John E. Bartmess

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

Methyl cation + Methane, trifluoroiodo- = (Methyl cation • Methane, trifluoroiodo-)

By formula: CH3+ + CF3I = (CH3+ • CF3I)

Quantity Value Units Method Reference Comment
Δr251.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Iodine + Chlorotrifluoromethane = Methane, trifluoroiodo- + Iodine monochloride

By formula: I2 + CClF3 = CF3I + ClI

Quantity Value Units Method Reference Comment
Δr72.3 ± 1.1kJ/molEqkLord, Goy, et al., 1967gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 71.55 ± 0.71 kJ/mol; ALS

Iodine + Bromotrifluoromethane = Methane, trifluoroiodo- + iodine bromide

By formula: I2 + CBrF3 = CF3I + BrI

Quantity Value Units Method Reference Comment
Δr40.0 ± 0.1kJ/molEqkLord, Goy, et al., 1967gas phase; ALS

Chlorine anion + Methane, trifluoroiodo- = CClF3I-

By formula: Cl- + CF3I = CClF3I-

Quantity Value Units Method Reference Comment
Δr98.74 ± 0.84kJ/molTDAsBogdanov and McMahon, 2006gas phase; B

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

Quantity Value Units Method Reference Comment
IE (evaluated)10.28 ± 0.07eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)628.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity598.2kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.57 ± 0.20NBIECompton, Reinhardt, et al., 1978B
1.40 ± 0.20NBIETang, Mathur, et al., 1976B
2.20 ± 0.20NBIEMcNamee, Lacmann, et al., 1973B

Ionization energy determinations

IE (eV) Method Reference Comment
10.2PEBancroft, Yates, et al., 1984LBLHLM
10.38 ± 0.02PIWang and Leroi, 1983LBLHLM
10.32 ± 0.03PIBerman, Beauchamp, et al., 1981LLK
10.23PINoutary, 1968RDSH
10.5 ± 0.1EIDorman, 1964RDSH
10.64 ± 0.02EIMarriott and Craggs, 1956RDSH
10.0 ± 0.3EIDibeler, Reese, et al., 1956RDSH
10.5PEBancroft, Yates, et al., 1984Vertical value; LBLHLM
10.45 ± 0.05PECvitas, Gusten, et al., 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+33. ± 1.?EIDibeler, Reese, et al., 1956RDSH
CF+19.9 ± 0.3?EIMarriott and Craggs, 1956RDSH
CF2I+13.40 ± 0.05FPIPECOPowis, Dutuit, et al., 1990LL
CF2I+14.58 ± 0.06FEIMarriott and Craggs, 1956RDSH
CF2I+15.3 ± 0.3FEIDibeler, Reese, et al., 1956RDSH
CF3+11.26 ± 0.05IPIPECOBombach, Dannacher, et al., 1982LBLHLM
CF3+11.36 ± 0.03IPIBerman, Beauchamp, et al., 1981T = 0K; LLK
CF3+11.27 ± 0.03IPIBerman, Beauchamp, et al., 1981T = 298K; LLK
CF3+10.89 ± 0.01IPINoutary, 1968RDSH
F+33. ± 1.?EIDibeler, Reese, et al., 1956RDSH
I+13.4 ± 0.1?EIDorman, 1964RDSH

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:
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

Methyl cation + Methane, trifluoroiodo- = (Methyl cation • Methane, trifluoroiodo-)

By formula: CH3+ + CF3I = (CH3+ • CF3I)

Quantity Value Units Method Reference Comment
Δr251.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Chlorine anion + Methane, trifluoroiodo- = CClF3I-

By formula: Cl- + CF3I = CClF3I-

Quantity Value Units Method Reference Comment
Δr98.74 ± 0.84kJ/molTDAsBogdanov and McMahon, 2006gas phase; B

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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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 8741

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Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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 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 CF3 s-str 1080  C 1080 VS gas 1056 liq.
a1 2 CF3 s-deform 742  C 742 VS gas 741 liq.
a1 3 CI str 286  E 286 gas 284 liq. Estimated from overtone and combination bands
e 4 CF3 d-str 1187  C 1187 VS gas 1168 liq.
e 5 CF3 d-deform 537  C 537 gas 537 liq.
e 6 CI bend 260  E 260 gas 260 liq. Estimated from overtone and combination bands

Source: Shimanouchi, 1972

Notes

VSVery strong
C3~6 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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]

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]

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]

Bogdanov and McMahon, 2006
Bogdanov, B.; McMahon, T.B., Gas phase S(N)2 reactions of halide ions with trifluoromethyl halides: Front- and back-side attack vs. complex formation, J. Phys. Chem. A, 2006, 110, 4, 1350-1363, https://doi.org/10.1021/jp0541011 . [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, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References