Benzoic acid, 4-nitro-
- Formula: C7H5NO4
- Molecular weight: 167.1189
- IUPAC Standard InChIKey: OTLNPYWUJOZPPA-UHFFFAOYSA-N
- CAS Registry Number: 62-23-7
- 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: Benzoic acid, p-nitro-; p-Nitrobenzoic acid; Nitrodracylic acid; 4-Nitrobenzoic acid; Kyselina p-nitrobenzoova; 1-Carboxy-4-nitrobenzene; 4-Nitrodracylic acid; p-Nitrobenzenecarboxylic acid; p-Nitrodracylic acid; NSC 7707
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Gas phase ion energetics data
Go To: Top, IR Spectrum, UV/Visible spectrum, 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
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.2 ± 0.2 | EI | Benoit, 1973 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C7H4NO3+ | 11.6 ± 0.2 | OH | EI | Benoit, 1973 | LLK |
De-protonation reactions
C7H4NO4- + =
By formula: C7H4NO4- + H+ = C7H5NO4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1373. ± 9.2 | kJ/mol | G+TS | Taft and Bordwell, 1988 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1343. ± 8.4 | kJ/mol | IMRE | Taft and Bordwell, 1988 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase ion energetics data, UV/Visible spectrum, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
UV/Visible spectrum
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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Source | Grammaticakis, 1951 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 205 |
Instrument | n.i.g. |
Melting point | 242 |
Boiling point | sub |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Benoit, 1973
Benoit, F.,
Substituent effects in mass spectrometry. III. Substituent effects in the dissociation of the molecular ions of para and meta subtituted benzoic acids,
Org. Mass Spectrom., 1973, 7, 295. [all data]
Taft and Bordwell, 1988
Taft, R.W.; Bordwell, F.G.,
Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase,
Acc. Chem. Res., 1988, 21, 12, 463, https://doi.org/10.1021/ar00156a005
. [all data]
Grammaticakis, 1951
Grammaticakis, P.,
Contribution a l'etude de l'absorption dans l'ultraviolet moyen et le visible des arylamines isomeres et de leurs derives N substitues (Premier memoire),
Bull. Soc. Chim. Fr., 1951, 18, 220-226. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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