Methane, trifluoroiodo-
- Formula: CF3I
- Molecular weight: 195.9104
- IUPAC Standard InChI: InChI=1S/CF3I/c2-1(3,4)5
- 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
View 3d structure (requires JavaScript / HTML 5) - Other names: Iodotrifluoromethane; Perfluoromethyl iodide; Trifluoroiodomethane; Trifluoromethyl iodide; CF3I; Trifluoriodomethane; CIF3
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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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 250.6 | K | N/A | Farchan Laboratories, 1990 | BS |
| Tboil | 250.6 | K | N/A | PCR Inc., 1990 | BS |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 22.5 | 281. | A | Stephenson and Malanowski, 1987 | Based 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
+
= (
•
)
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 |
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
+
= (
•
)
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 |
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: 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, Phase change data, Reaction thermochemistry data, Ion clustering data, Vibrational and/or electronic energy levels, NIST Free Links, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [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
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- Symbols used in this document:
Tboil Boiling point ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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