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-140.80kcal/molReviewChase, 1998Data last reviewed in June, 1969
Δfgas-140.49 ± 0.76kcal/molEqkGoy, Lord, et al., 1967Reanalyzed by Cox and Pilcher, 1970, Original value = -139.4 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcgas-17.10 ± 0.17kcal/molEqkGoy, Lord, et al., 1967ALS
Quantity Value Units Method Reference Comment
gas,1 bar73.523cal/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 (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 10.6366025.64790
B 33.090990.100543
C -27.68960-0.019863
D 8.2657920.001350
E -0.116806-1.560500
F -145.6060-152.7220
G 77.0294998.21881
H -140.8000-140.8000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1969 Data last reviewed in June, 1969

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

Quantity Value Units Method Reference Comment
Tboil250.6KN/AFarchan Laboratories, 1990BS
Tboil250.6KN/APCR Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
5.38281.AStephenson and Malanowski, 1987Based on data from 188. to 296. K. See also Dykyj, 1970 and Banks, Emel«65533»us, et al., 1948.; AC

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
Δr60.0kcal/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

Iodine + Chlorotrifluoromethane = Methane, trifluoroiodo- + Iodine monochloride

By formula: I2 + CClF3 = CF3I + ClI

Quantity Value Units Method Reference Comment
Δr17.27 ± 0.26kcal/molEqkLord, Goy, et al., 1967gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 17.10 ± 0.17 kcal/mol; ALS

Iodine + Bromotrifluoromethane = Methane, trifluoroiodo- + iodine bromide

By formula: I2 + CBrF3 = CF3I + BrI

Quantity Value Units Method Reference Comment
Δr9.55 ± 0.03kcal/molEqkLord, Goy, et al., 1967gas phase; ALS

Chlorine anion + Methane, trifluoroiodo- = CClF3I-

By formula: Cl- + CF3I = CClF3I-

Quantity Value Units Method Reference Comment
Δr23.60 ± 0.20kcal/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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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

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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 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, Phase change data, Reaction thermochemistry 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]

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]

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, Reaction thermochemistry data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References