Benzoic acid, 2,4,6-trimethyl-
- Formula: C10H12O2
- Molecular weight: 164.2011
- IUPAC Standard InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYSA-N
- CAS Registry Number: 480-63-7
- 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: β-Isodurylic acid; Mesitoic acid; 2,4,6-Trimethylbenzoic acid
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -374.2 ± 1.9 | kJ/mol | Cm | Colomina, Jimenez, et al., 1987 | see Colomina, Turrion, et al., 1964 |
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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -477.8 ± 1.9 | kJ/mol | Cm | Colomina, Jimenez, et al., 1987 | see Colomina, Turrion, et al., 1964 |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -5172.34 ± 0.92 | kJ/mol | Cm | Colomina, Jimenez, et al., 1987 | see Colomina, Turrion, et al., 1964; Corresponding ΔfHºsolid = -477.74 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change 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
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔsubH° | 103.6 ± 0.3 | kJ/mol | V | Colomina, Jimenez, et al., 1987 | see Colomina, Turrion, et al., 1964; ALS |
ΔsubH° | 103.6 | kJ/mol | N/A | Colomina, Jimenez, et al., 1987 | DRB |
ΔsubH° | 103.6 ± 0.3 | kJ/mol | ME | Colomina, Jimenez, et al., 1987 | Based on data from 316. to 340. K.; AC |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
102.5 ± 0.3 | 328. | ME | Colomina, Jimenez, et al., 1987 | Based on data from 316. to 340. K.; AC |
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
C10H11O2- + =
By formula: C10H11O2- + H+ = C10H12O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1418. ± 8.8 | kJ/mol | G+TS | Decouzon, Ertl, et al., 1993 | gas phase; relative to benzoate at 333.0 kcal/mol |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1389. ± 8.4 | kJ/mol | IMRE | Decouzon, Ertl, et al., 1993 | gas phase; relative to benzoate at 333.0 kcal/mol |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction 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., 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]
Decouzon, Ertl, et al., 1993
Decouzon, M.; Ertl, P.; Exner, O.; Gal, J.F.; Maria, P.C.,
Concepts of Sterically Hindered Resonance and Buttressing Effect - Gas-Phase Acidities of Methyl-Substituted Benzoic Acids and Basicities of,
J. Am. Chem. Soc., 1993, 115, 25, 12071, https://doi.org/10.1021/ja00078a052
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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