Benzoic acid, 3-methyl-
- Formula: C8H8O2
- Molecular weight: 136.1479
- IUPAC Standard InChI: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
- IUPAC Standard InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N
- CAS Registry Number: 99-04-7
- 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: m-Toluic acid; m-Methylbenzoic acid; m-Toluylic acid; 3-Methylbenzoic acid; meta-Toluic acid
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Reaction thermochemistry 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 by: John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
C8H7O2- + =
By formula: C8H7O2- + H+ = C8H8O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 340.6 ± 2.1 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
| ΔrH° | 340.4 ± 2.1 | kcal/mol | G+TS | Decouzon, Exner, et al., 1996 | gas phase; Relative to benzoate at 333.0 kcal/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 333.6 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
| ΔrG° | 333.4 ± 2.0 | kcal/mol | IMRE | Decouzon, Exner, et al., 1996 | gas phase; Relative to benzoate at 333.0 kcal/mol |
References
Go To: Top, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Decouzon, Exner, et al., 1996
Decouzon, M.; Exner, O.; Gal, J.-F.; Maria, P.-C.,
Non-classical Buttressing Effect: Gas-phase Ionization of Some Methyl Substituted Benzoic Acids,
J. Chem. Soc. Perkin Trans., 1996, 2, 4, 475, https://doi.org/10.1039/p29960000475
. [all data]
Notes
Go To: Top, Reaction thermochemistry 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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