- Formula: C6H5NO3
- Molecular weight: 139.1088
- IUPAC Standard InChI:
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- IUPAC Standard InChIKey: RTZZCYNQPHTPPL-UHFFFAOYSA-N
- CAS Registry Number: 554-84-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Phenol, m-nitro-; m-Nitrophenol; m-Hydroxynitrobenzene; 3-Hydroxynitrobenzene; 3-Nitrophenol; m-Nitrofenol; meta-Nitrophenol; 1-Hydroxy-3-nitrobenzene; NSC 1551
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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 compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H5NO3+ (ion structure unspecified)
Ionization energy determinations
|9.0||PE||Kobayashi and Nagakura, 1975||LLK|
|9.33||PE||Kobayashi and Nagakura, 1975||Vertical value; LLK|
Appearance energy determinations
|Ion||AE (eV)||Other Products||Method||Reference||Comment|
|NO+||10.5 ± 0.2||?||EI||Beynon, Hopkinson, et al., 1969||RDSH|
C6H4NO3- + =
By formula: C6H4NO3- + H+ = C6H5NO3
|rH°||1399. ± 8.8||kJ/mol||G+TS||Fujio, McIver, et al., 1981||gas phase; value altered from reference due to change in acidity scale; B|
|rH°||1400. ± 11.||kJ/mol||G+TS||Kebarle and McMahon, 1977||gas phase; B|
|rG°||1370. ± 8.4||kJ/mol||IMRE||Fujio, McIver, et al., 1981||gas phase; value altered from reference due to change in acidity scale; B|
|rG°||1371. ± 8.4||kJ/mol||IMRE||Kebarle and McMahon, 1977||gas phase; B|
Go To: Top, Gas phase ion energetics data, Notes
Kobayashi and Nagakura, 1975
Kobayashi, T.; Nagakura, S., Photoelectron spectra of nitrophenols and nitroanisoles, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 421. [all data]
Beynon, Hopkinson, et al., 1969
Beynon, J.H.; Hopkinson, J.A.; Lester, G.R., Mass spectrometry-the appearance potentials of "meta-stable peaks" in some aromatic nitro compounds - a chemical reaction in the mass spectrometer, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 291. [all data]
Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [all data]
Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B., Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria, J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032 . [all data]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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