Benzoic acid, 4-(acetyloxy)-
- Formula: C9H8O4
- Molecular weight: 180.1574
- IUPAC Standard InChI: InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
- IUPAC Standard InChIKey: GDBUZIKSJGRBJP-UHFFFAOYSA-N
- CAS Registry Number: 2345-34-8
- 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: 4-Acetoxybenzoic acid; O-Acetyl-p-hydroxybenzoic acid; p-Acetoxybenzoic acid; p-Acetyloxybenzoic acid; p-Carboxyphenyl acetate; p-Hydroxybenzoic acid acetate; Benzoic acid, p-hydroxy-, acetate; 4-Carboxyphenyl acetate; 4-Acetate-benzoic acid; NSC 11340
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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Individual Reactions
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By formula: C9H8O4 + H2O = C2H4O2 + C7H6O3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -4.93 ± 0.08 | kcal/mol | Cm | Nelander, 1964 | solid phase; Heat of hydrolysis |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry 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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.1 ± 0.2 | EI | Gamble, Gilbert, et al., 1971 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H3O+ | 12.5 ± 0.2 | C6H4(COOH) | EI | Gamble, Gilbert, et al., 1971 | |
| C7H6O3+ | 10.1 ± 0.2 | CH2=C=O | EI | Gamble, Gilbert, et al., 1971 |
References
Go To: Top, Reaction thermochemistry 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.
Nelander, 1964
Nelander, L.,
The heats of hydrolysis of aspirin, thioaspirin, and their p-analogues,
Acta Chem. Scand., 1964, 18, 973-984. [all data]
Gamble, Gilbert, et al., 1971
Gamble, A.A.; Gilbert, J.R.; Tillett, J.G.,
Substituent effects on the mass spectra of substituted phenyl acetates,
Org. Mass Spectrom., 1971, 5, 1093. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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