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Benzoic acid, 3,4-dimethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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 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
Deltafgas-362.4 ± 1.7kJ/molCcbColomina, Jimenez, et al., 1984see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS
Deltafgas-362.4kJ/molN/ACorral, 1960Value computed using «DELTA»fHsolid° value of -468.8±1.3 kj/mol from Corral, 1960 and «DELTA»subH° 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
Deltafsolid-468.8 ± 1.9kJ/molCcbColomina, Jimenez, et al., 1984see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS
Deltafsolid-468.8 ± 1.3kJ/molCcbCorral, 1960Different experiments; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-4501.9 ± 0.5kJ/molCcbColomina, Jimenez, et al., 1984see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; Corresponding «DELTA»fsolid = -468.81 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-4502.0 ± 1.0kJ/molCcbCorral, 1960Different experiments; Corresponding «DELTA»fsolid = -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
199.7299.65Colomina, Jimenez, et al., 1984DH

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
Tfus437.KN/ABirch, Dean, et al., 1949Uncertainty assigned by TRC = 3. K; TRC
Tfus435.65KN/AMarvel, Saunders, et al., 1946Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Deltasub106.4 ± 0.3kJ/molVColomina, Jimenez, et al., 1984see Colomina, Perez-Ossorio, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS
Deltasub106.4kJ/molN/AColomina, Jimenez, et al., 1984DRB

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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- + Hydrogen cation = Benzoic acid, 3,4-dimethyl-

By formula: C9H9O2- + H+ = C9H10O2

Quantity Value Units Method Reference Comment
Deltar1398. ± 8.4kJ/molIMREDecouzon, Exner, et al., 1996gas phase

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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

C9H9O2- + Hydrogen cation = Benzoic acid, 3,4-dimethyl-

By formula: C9H9O2- + H+ = C9H10O2

Quantity Value Units Method Reference Comment
Deltar1398. ± 8.4kJ/molIMREDecouzon, Exner, et al., 1996gas 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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IR 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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3615
NIST MS number 231980

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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.

Data compiled by: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis 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

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryUltra-11387.Okumura, 199125. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 80. C; Tend: 260. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2447.Mayorga, Knapp, et al., 200130. m/0.25 mm/0.25 «mu»m; Program: 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min)

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, Mass spectrum (electron ionization), UV/Visible spectrum, 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., 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]

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]

Mayorga, Knapp, et al., 2001
Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C., Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.), J. Agric. Food Chem., 2001, 49, 4, 1904-1908, https://doi.org/10.1021/jf0011743 . [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, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References