3-Nitrobenzophenone
- Formula: C13H9NO3
- Molecular weight: 227.2155
- IUPAC Standard InChI: InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H
- IUPAC Standard InChIKey: MFYLRNKOXORIPK-UHFFFAOYSA-N
- CAS Registry Number: 2243-80-3
- 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: m-Nitrobenzophenone; Methanone, (3-nitrophenyl)(phenyl)-
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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 by: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference |
|---|---|---|
| 507.2 | 0.024 | Weast and Grasselli, 1989 |
Gas phase ion energetics data
Go To: Top, Phase change 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
View reactions leading to C13H9NO3+ (ion structure unspecified)
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.284 ± 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.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.8 ± 0.1 | EI | Krenmayr, Heller, et al., 1974 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H5+ | 15.6 ± 0.3 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4NO3+ | 12.3 ± 0.2 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4NO3+ | 12.3 ± 0.2 | ? | EI | Heller, Varmuza, et al., 1974 | LLK |
| C7H5O+ | 11.2 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C13H8NO2+ | 11.2 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C13H9NO3+ | 9.8 ± 0.1 | ? | EI | Heller, Varmuza, et al., 1974 | LLK |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]
Krenmayr, Heller, et al., 1974
Krenmayr, P.; Heller, R.; Varmuza, K.,
Massenspektrometrische untersuchungen an benzophenon und substituierten benzophenonen. I. Ermittlung thermodynamischer grossen,
Org. Mass Spectrom., 1974, 9, 998. [all data]
Heller, Varmuza, et al., 1974
Heller, R.; Varmuza, K.; Krenmayr, P.,
Massenspektrometrische untersuchung des substituenteneffektes bei einfach substituierten benzophenonen,
Monatsh. Chem., 1974, 105, 787. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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