2,3,6-Trimethylbenzoic acid
- Formula: C10H12O2
- Molecular weight: 164.2011
- IUPAC Standard InChI: InChI=1S/C10H12O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3,(H,11,12)
- IUPAC Standard InChIKey: JRUKSSBDIZXQDX-UHFFFAOYSA-N
- CAS Registry Number: 2529-36-4
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -371.2 ± 1.9 | kJ/mol | Cm | Colomina, Jimenez, et al., 1987 | see Colomina, Turrion, et al., 1964 and Colomina, Perez-Ossorio, et al., 1960 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, 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
De-protonation reactions
C10H11O2- + =
By formula: C10H11O2- + H+ = C10H12O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 1384. ± 8.8 | kJ/mol | IMRE | Decouzon, Gal, et al., 1997 | gas phase |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Ultra-1 | 1402. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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., 1987
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C.,
Thermochemical properties of benzoic acid derivatives. XV. Vapour pressures and enthalpies of sublimation and formation of the six trimethylbenzoic acids,
J. Chem. Thermodyn., 1987, 19, 1139-1144. [all data]
Colomina, Turrion, et al., 1964
Colomina, M.; Turrion, C.; Boned, M.L.; Panea, M.,
Investigaciones termoquimicas sobre los acidos alquilbenzoicos. III. Acidos trimetilbenzoicos,
Anal. Fisc. Quim. B, 1964, 60, 619-626. [all data]
Colomina, Perez-Ossorio, et al., 1960
Colomina, M.; Perez-Ossorio, R.; Boned, M.L.; Panea, M.; Turrion, C.,
Thermochemical investigations on methylsubstituted benzoic acid, Rpt. for the US. Dept. of the Army, European Research Office contract no. DA-91-591-EUC-1364-OI-4291-60 by Instituto de Quimica Fisica Madrid, Spain, 1960, 1-38. [all data]
Decouzon, Gal, et al., 1997
Decouzon, M.; Gal, J.-F.; Maria, P.-C.; Bohm, S.; Jimenez, P.; Roux, M.V.; Exner, O.,
Steric Effects in Crowded Molecules in the Gas Phase: Polymethyl Substituted Benzoic Acids,
New J. Chem., 1997, 21, 561. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas 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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