- Formula: C8H9NO2
- Molecular weight: 151.1626
- IUPAC Standard InChI:
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- IUPAC Standard InChIKey: BBUPBICWUURTNP-UHFFFAOYSA-N
- CAS Registry Number: 89-87-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: m-Xylene, 4-nitro-; 1-Nitro-2,4-dimethylbenzene; 1,3-Dimethyl-4-nitrobenzene; 2,4-Dimethyl-1-nitrobenzene; 4-Nitro-m-xylene; 4-Nitro-1,3-dimethylbenzene; 4-Nitro-1,3-xylene; 2,4-Dimethylnitrobenzene; NSC 50661
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Gas phase ion energetics data
Go To: Top, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
|Proton affinity (review)||831.0||kJ/mol||N/A||Hunter and Lias, 1998||HL|
|Gas basicity||798.5||kJ/mol||N/A||Hunter and Lias, 1998||HL|
Electron affinity determinations
|0.880 ± 0.048||IMRE||Fukuda and McIver, 1985||«DELTA»Gea(355 K) = -19.9 kcal/mol; «DELTA»Sea =-1.1, est. from data in Chowdhury, Heinis, et al., 1986; B|
Ionization energy determinations
|9.1||PE||Kobayashi and Nagakura, 1974||LLK|
|9.36||PE||Kobayashi and Nagakura, 1974||Vertical value; LLK|
|9.38 ± 0.015||PE||Kobayashi and Nagakura, 1972||Vertical value; LLK|
Go To: Top, Gas phase ion energetics data, Notes
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]
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]
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]
Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S., Photoelectron spectra of substituted benzenes, Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]
Kobayashi and Nagakura, 1972
Kobayashi, T.; Nagakura, S., Photoelectron spectra of nitro-compounds, Chem. Lett., 1972, 903. [all data]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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