Benzoic acid, 4-methoxy-
- Formula: C8H8O3
- Molecular weight: 152.1473
- IUPAC Standard InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
- IUPAC Standard InChIKey: ZEYHEAKUIGZSGI-UHFFFAOYSA-N
- CAS Registry Number: 100-09-4
- 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: p-Anisic acid; p-Methoxybenzoic acid; Draconic acid; 4-Anisic acid; 4-Methoxybenzoic acid; Anisic acid, para; Kyselina 4-methoxybenzoova
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Gas phase thermochemistry 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 compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -108.0 ± 0.33 | kcal/mol | Ccb | Colomina, Jimenez, et al., 1978 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 98.7 | cal/mol*K | N/A | Alcolea P.M., 1994 | This value was calculated by semiempirical AM1 method for anti conformer. The same authors have calculated the value of S(298.15 K)=395 J/mol*K by ab initio 4-21G* basis set method. The value of 436 J/mol*K was estimated for equilibrium mixture of conformers by difference method [ Dorofeeva O.V., 1997].; GT |
References
Go To: Top, Gas phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Colomina, Jimenez, et al., 1978
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C.,
Thermochemical properties of benzoic acid derivatives VII. Enthalpies of combustion and formation of the o-, m-, and p-methoxy-benzoic acids,
J. Chem. Thermodyn., 1978, 10, 661-665. [all data]
Alcolea P.M., 1994
Alcolea P.M.,
Spectroscopy of p-methoxybenzoic acid: an AM1 and ab initio study,
Appl. Spectrosc., 1994, 48, 27-36. [all data]
Dorofeeva O.V., 1997
Dorofeeva O.V.,
Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, References
- Symbols used in this document:
S°gas Entropy of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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