Ethanone, 1-(3-nitrophenyl)-
- Formula: C8H7NO3
- Molecular weight: 165.1461
- IUPAC Standard InChI: InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
- IUPAC Standard InChIKey: ARKIFHPFTHVKDT-UHFFFAOYSA-N
- CAS Registry Number: 121-89-1
- 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: Acetophenone, 3'-nitro-; m-Nitroacetophenone; 3'-Nitroacetophenone; 3-Nitroacetophenone; Methyl 3-nitrophenyl ketone; USAF MA-1; m-Acetylnitrobenzene; 3-Nitroacetofenon; (3-Nitrophenyl) methyl ketone; 1-Acetyl-3-nitrobenzene; NSC 5511
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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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 197.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 189.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.33 ± 0.10 | IMRE | Chowdhury, Kishi, et al., 1989 | ΔGea(423 K) = -29.3 kcal/mol, ΔS = -2 eu est; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.89 ± 0.05 | EI | Pignataro, Foffani, et al., 1966 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H4NO3+ | 10.7 ± 0.2 | CH3 | EI | Chin and Harrison, 1969 | RDSH |
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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | OV-101 | 160. | 1410.8 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
| Packed | OV-3 | 160. | 1506.1 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
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.
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]
Chowdhury, Kishi, et al., 1989
Chowdhury, S.; Kishi, H.; Dillow, G.W.; Kebarle, P.,
Electron Affinities of Substituted Nitrobenzenes,
Can. J. Chem., 1989, 67, 4, 603, https://doi.org/10.1139/v89-091
. [all data]
Pignataro, Foffani, et al., 1966
Pignataro, S.; Foffani, A.; Innorta, G.; Distefano, G.,
Molecular structural effects on the ionization potentials for metasubstituted aromatic compounds and for compounds of the type X-CH2-R,
Z. Physik. Chem. (Frankfurt), 1966, 49, 291. [all data]
Chin and Harrison, 1969
Chin, M.S.; Harrison, A.G.,
Substituent effects on ion abundances and energetics in substituted acetophenones,
Org. Mass Spectrom., 1969, 2, 1073. [all data]
Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y.,
Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases,
Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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