Methane, trifluoroiodo-
- Formula: CF3I
- Molecular weight: 195.9104
- IUPAC Standard InChIKey: VPAYJEUHKVESSD-UHFFFAOYSA-N
- 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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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 |
---|---|---|---|---|---|
ΔfH°gas | -589.11 | kJ/mol | Review | Chase, 1998 | Data last reviewed in June, 1969 |
ΔfH°gas | -587.8 ± 3.2 | kJ/mol | Eqk | Goy, Lord, et al., 1967 | Reanalyzed by Cox and Pilcher, 1970, Original value = -583.2 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -71.55 ± 0.71 | kJ/mol | Eqk | Goy, Lord, et al., 1967 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 307.62 | J/mol*K | Review | Chase, 1998 | Data 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 | 44.50353 | 107.3108 |
B | 138.4527 | 0.420672 |
C | -115.8533 | -0.083105 |
D | 34.58407 | 0.005647 |
E | -0.488716 | -6.529132 |
F | -609.2155 | -638.9888 |
G | 322.2914 | 410.9475 |
H | -589.1072 | -589.1072 |
Reference | Chase, 1998 | Chase, 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
By formula: CH3+ + CF3I = (CH3+ • CF3I)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 251. | kJ/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M |
By formula: I2 + CClF3 = CF3I + ClI
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 72.3 ± 1.1 | kJ/mol | Eqk | Lord, Goy, et al., 1967 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 71.55 ± 0.71 kJ/mol; ALS |
By formula: I2 + CBrF3 = CF3I + BrI
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.0 ± 0.1 | kJ/mol | Eqk | Lord, Goy, et al., 1967 | gas phase; ALS |
+ = CClF3I-
By formula: Cl- + CF3I = CClF3I-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 98.74 ± 0.84 | kJ/mol | TDAs | Bogdanov and McMahon, 2006 | gas 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 ± 0.07 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 628.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 598.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.57 ± 0.20 | NBIE | Compton, Reinhardt, et al., 1978 | B |
1.40 ± 0.20 | NBIE | Tang, Mathur, et al., 1976 | B |
2.20 ± 0.20 | NBIE | McNamee, Lacmann, et al., 1973 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.2 | PE | Bancroft, Yates, et al., 1984 | LBLHLM |
10.38 ± 0.02 | PI | Wang and Leroi, 1983 | LBLHLM |
10.32 ± 0.03 | PI | Berman, Beauchamp, et al., 1981 | LLK |
10.23 | PI | Noutary, 1968 | RDSH |
10.5 ± 0.1 | EI | Dorman, 1964 | RDSH |
10.64 ± 0.02 | EI | Marriott and Craggs, 1956 | RDSH |
10.0 ± 0.3 | EI | Dibeler, Reese, et al., 1956 | RDSH |
10.5 | PE | Bancroft, Yates, et al., 1984 | Vertical value; LBLHLM |
10.45 ± 0.05 | PE | Cvitas, Gusten, et al., 1977 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 33. ± 1. | ? | EI | Dibeler, Reese, et al., 1956 | RDSH |
CF+ | 19.9 ± 0.3 | ? | EI | Marriott and Craggs, 1956 | RDSH |
CF2I+ | 13.40 ± 0.05 | F | PIPECO | Powis, Dutuit, et al., 1990 | LL |
CF2I+ | 14.58 ± 0.06 | F | EI | Marriott and Craggs, 1956 | RDSH |
CF2I+ | 15.3 ± 0.3 | F | EI | Dibeler, Reese, et al., 1956 | RDSH |
CF3+ | 11.26 ± 0.05 | I | PIPECO | Bombach, Dannacher, et al., 1982 | LBLHLM |
CF3+ | 11.36 ± 0.03 | I | PI | Berman, Beauchamp, et al., 1981 | T = 0K; LLK |
CF3+ | 11.27 ± 0.03 | I | PI | Berman, Beauchamp, et al., 1981 | T = 298K; LLK |
CF3+ | 10.89 ± 0.01 | I | PI | Noutary, 1968 | RDSH |
F+ | 33. ± 1. | ? | EI | Dibeler, Reese, et al., 1956 | RDSH |
I+ | 13.4 ± 0.1 | ? | EI | Dorman, 1964 | RDSH |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics 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 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
By formula: CH3+ + CF3I = (CH3+ • CF3I)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 251. | kJ/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M |
+ = CClF3I-
By formula: Cl- + CF3I = CClF3I-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 98.74 ± 0.84 | kJ/mol | TDAs | Bogdanov and McMahon, 2006 | gas 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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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 | 8741 |
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: C3ν 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
VS | Very strong |
C | 3~6 cm-1 uncertainty |
E | 15~30 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
- 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) ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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