Benzenemethanol, 4-nitro-
- Formula: C7H7NO3
- Molecular weight: 153.1354
- IUPAC Standard InChI: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
- IUPAC Standard InChIKey: JKTYGPATCNUWKN-UHFFFAOYSA-N
- CAS Registry Number: 619-73-8
- 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: Benzyl alcohol, p-nitro-; p-Nitrobenzyl alcohol; 4-Nitrobenzyl alcohol; p-(Hydroxymethyl)nitrobenzene; 4-NO2-C6H4CH2OH
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Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 810.5 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 778.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
De-protonation reactions
C7H6NO3- + =
By formula: C7H6NO3- + H+ = C7H7NO3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1493. ± 8.8 | kJ/mol | G+TS | Mustanir, Than, et al., 2005 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1466. ± 8.4 | kJ/mol | IMRE | Mustanir, Than, et al., 2005 | gas phase; B |
References
Go To: Top, 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.
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]
Mustanir, Than, et al., 2005
Mustanir; Than, S.; Mishima, M.,
Substituent effects on the gas phase acidity of phenylacetylenes and benzyl alcohols,
Bull. Chem. Soc. Japan, 2005, 78, 1, 147-153, https://doi.org/10.1246/bcsj.78.147
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
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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