Benzene, 1-nitro-3-(trifluoromethyl)-
- Formula: C7H4F3NO2
- Molecular weight: 191.1074
- IUPAC Standard InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
- IUPAC Standard InChIKey: WHNAMGUAXHGCHH-UHFFFAOYSA-N
- CAS Registry Number: 98-46-4
- 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: Toluene, α,α,α-trifluoro-m-nitro-; α,α,α-Trifluoro-m-nitrotoluene; m-(Trifluoromethyl)nitrobenzene; m-Nitrobenzotrifluoride; 1-Nitro-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)nitrobenzene; 3-Nitrobenzotrifluoride; m-Nitrotrifluorotoluene; 3-Nitro-α,α,α-trifluorotoluene; α,α,α-Trifluoro-3-nitrotoluene; m-Nitrotrifluortoluol; Toluene, 3-nitro-α,α,α-trifluoro-; USAF MA-5; 1,3-Nitrobenzotrifluoride; m-Nitro-α,α,α-trifluorotoluene; NSC 10313; Benzene, 1-trifluoromethyl-3-nitro
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Gas phase ion energetics data
Go To: Top, 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: John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.41 ± 0.10 | TDEq | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -31.6 kcal/mol, ΔS = -2.5 eu |
| 1.370 ± 0.087 | IMRE | Huh, Kang, et al., 1999 | ΔG(EA) 343K; anchored to ΔG value. Including anchor ΔS, EA is ca. 0.4 kcal/mol more bound. |
| <1.410 ± 0.050 | PD | Mock and Grimsrud, 1989 | |
| 1.405 ± 0.048 | IMRE | Fukuda and McIver, 1985 | ΔGea(355 K) = -31.5 kcal/mol; ΔSea =-2.5, est. from data in Chowdhury, Heinis, et al., 1986 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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 | 1032. | Zenkevich, Eliseenkov, et al., 2006 | Nitrogen, 6. K/min, 240. C @ 10. min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 60. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P.,
Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-,
J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037
. [all data]
Huh, Kang, et al., 1999
Huh, C.; Kang, C.H.; Lee, H.W.; Nakamura, H.; Mishima, M.; Tsuno, Y.; Yamataka, H.,
Thermodynamic stabilities and resonance demand of aromatic radical anions in the gas phase,
Bull. Chem. Soc. Japan, 1999, 72, 5, 1083-1091, https://doi.org/10.1246/bcsj.72.1083
. [all data]
Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P.,
Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure,
J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020
. [all data]
Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr.,
Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN],
J. Am. Chem. Soc., 1985, 107, 2291. [all data]
Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.,
Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds,
Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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