Acetonitrile, trifluoro-
- Formula: C2F3N
- Molecular weight: 95.0233
- IUPAC Standard InChI: InChI=1S/C2F3N/c3-2(4,5)1-6
- IUPAC Standard InChIKey: SFFUEHODRAXXIA-UHFFFAOYSA-N
- CAS Registry Number: 353-85-5
- 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: Cyanotrifluoromethane; Trifluoroacetonitrile; CF3CN
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 13.93 ± 0.07 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 164.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 157.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 14.0 | PE | Molder, Pikver, et al., 1983 | LBLHLM |
| 13.86 | PE | Asbrink, Svensson, et al., 1981 | LLK |
| 14.3 | PE | Asbrink, Svensson, et al., 1981 | Vertical value; LLK |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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 | CN str | 2275 | B | 2275.0 | gas | 2274 S p | liq. | ||
| a1 | 2 | CF3 s-str | 1227 | B | 1227.2 | gas | 1222 VW | liq. | ||
| a1 | 3 | CC str | 802 | B | 801.7 | gas | 818 M p | liq. | ||
| a1 | 4 | CF3 s-deform | 522 | B | 521.8 | gas | 521 M p | liq. | ||
| e | 5 | CF3 d-str | 1214 | B | 1214.3 | gas | 1192 W | liq. | ||
| e | 6 | CF3 d-deform | 618 | B | 618.3 | gas | 620 W dp | liq. | ||
| e | 7 | CF3 rock | 463 | B | 462.7 | gas | 463 W dp | liq. | ||
| e | 8 | CCN deform | 196 | B | 196.0 | gas | 192 S dp | liq. | ||
Source: Shimanouchi, 1972
Notes
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| p | Polarized |
| dp | Depolarized |
| B | 1~3 cm-1 uncertainty |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 246. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Molder, Pikver, et al., 1983
Molder, U.H.; Pikver, R.J.; Koppel, I.A.,
Photoelectron spectra of molecules. 3. Nitriles,
Org. React. Tartu, 1983, 20, 230. [all data]
Asbrink, Svensson, et al., 1981
Asbrink, L.; Svensson, A.; Von Niessen, W.; Bieri, G.,
30.4 nm He(II) photoelectron spectra of organic molecules,
J. Electron Spectrosc. Relat. Phenom., 1981, 24, 293. [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]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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