Benzoic acid, 3,4-dimethyl-
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChIKey: OPVAJFQBSDUNQA-UHFFFAOYSA-N
- CAS Registry Number: 619-04-5
- 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: 1-Carboxy-3,4-dimethylbenzene; 3,4-Dimethylbenzoic acid
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Condensed 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -112.0 ± 0.45 | kcal/mol | Ccb | Colomina, Jimenez, et al., 1984 | see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS |
ΔfH°solid | -112.04 ± 0.30 | kcal/mol | Ccb | Corral, 1960 | Different experiments; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1076.0 ± 0.1 | kcal/mol | Ccb | Colomina, Jimenez, et al., 1984 | see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; Corresponding ΔfHºsolid = -112.05 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -1076.01 ± 0.25 | kcal/mol | Ccb | Corral, 1960 | Different experiments; Corresponding ΔfHºsolid = -112.03 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
47.73 | 299.65 | Colomina, Jimenez, et al., 1984 | DH |
Reaction 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 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
C9H9O2- + =
By formula: C9H9O2- + H+ = C9H10O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 334.2 ± 2.0 | kcal/mol | IMRE | Decouzon, Exner, et al., 1996 | gas phase |
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 compiled by: John E. Bartmess
De-protonation reactions
C9H9O2- + =
By formula: C9H9O2- + H+ = C9H10O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 334.2 ± 2.0 | kcal/mol | IMRE | Decouzon, Exner, et al., 1996 | gas phase |
References
Go To: Top, Condensed phase thermochemistry data, 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.
Colomina, Jimenez, et al., 1984
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C.,
Thermochemical properties of benzoic acid derivatives. XI. Vapour pressures and enthalpies of sublimation and formation of the six dimethylbenzoic acids,
J. Chem. Thermodyn., 1984, 16, 1121-1127. [all data]
Colomina, Perez-Ossorio, et al., 1961
Colomina, M.; Perez-Ossorio, R.; Boned, M.L.; Panea, M.; Turrion, C.,
Investigaciones termoquimicas sobre los acidos alquilbenzoicos. II. Acidos dimetrilbenzoicos,
Anal. Fisc. Quim. B, 1961, 57, 665-672. [all data]
Colomina, Perez Ossorio, et al., 1959
Colomina, M.; Perez Ossorio, R.; Boned, M.L.; Panea, M.; Turrion, C.,
Thermochemical investigations on methylsubstituted benzoic acids, Rpt. for the U.S. Dept. of the Army, European Research Office contract no. DA-91-508-EUC-358 by Instituto de Quimica Fisica Madrid, Spain, 1959, 1-36. [all data]
Corral, 1960
Corral, L.B.,
Investigaciones termoquimicas sobre los acidos toluicos y dimetilbenzoicos,
Rev. R. Acad. Cienc., 1960, 54, 365-403. [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
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- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrG° Free energy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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