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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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
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -362.4 ± 1.7 | kJ/mol | Ccb | Colomina, Jimenez, et al., 1984 | see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS |
ΔfH°gas | -362.4 | kJ/mol | N/A | Corral, 1960 | Value computed using ΔfHsolid° value of -468.8±1.3 kj/mol from Corral, 1960 and ΔsubH° value of 106.4 kj/mol from Colomina, Jimenez, et al., 1984.; DRB |
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 | -468.8 ± 1.9 | kJ/mol | Ccb | Colomina, Jimenez, et al., 1984 | see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS |
ΔfH°solid | -468.8 ± 1.3 | kJ/mol | Ccb | Corral, 1960 | Different experiments; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -4501.9 ± 0.5 | kJ/mol | Ccb | Colomina, Jimenez, et al., 1984 | see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; Corresponding ΔfHºsolid = -468.81 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -4502.0 ± 1.0 | kJ/mol | Ccb | Corral, 1960 | Different experiments; Corresponding ΔfHºsolid = -468.73 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
199.7 | 299.65 | Colomina, Jimenez, et al., 1984 | DH |
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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 437. | K | N/A | Birch, Dean, et al., 1949 | Uncertainty assigned by TRC = 3. K; TRC |
Tfus | 435.65 | K | N/A | Marvel, Saunders, et al., 1946 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 106.4 ± 0.3 | kJ/mol | V | Colomina, Jimenez, et al., 1984 | see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS |
ΔsubH° | 106.4 | kJ/mol | N/A | Colomina, Jimenez, et al., 1984 | DRB |
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° | 1398. ± 8.4 | kJ/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° | 1398. ± 8.4 | kJ/mol | IMRE | Decouzon, Exner, et al., 1996 | gas phase |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | Maschka and Trauer, 1953 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 4644 |
Instrument | Zeiss Spectrometer Universal |
Melting point | 165-167 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, 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]
Birch, Dean, et al., 1949
Birch, S.F.; Dean, R.A.; Fidler, F.A.; Lowry, R.A.,
The preparation of the c(10) monocyclic aromatic hydrocarbons,
J. Am. Chem. Soc., 1949, 71, 1362. [all data]
Marvel, Saunders, et al., 1946
Marvel, C.S.; Saunders, J.H.; Overberger, C.G.,
J. Am. Chem. Soc., 1946, 68, 1085. [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]
Maschka and Trauer, 1953
Maschka, A.; Trauer, W.,
Monatsh. Chem., 1953, 84, 1071. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Tfus Fusion (melting) point 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 ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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