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Benzoic acid, 2-methyl-

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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
Deltafgas-320.6 ± 1.5kJ/molCcbColomina, Jimenez, et al., 1986see Colomina, Boned, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS
Deltafgas-320.6kJ/molN/ACorral, 1960Value computed using «DELTA»fHsolid° value of -416.5±0.9 kj/mol from Corral, 1960 and «DELTA»subH° value of 95.9 kj/mol from Colomina, Jimenez, et al., 1986.; DRB
Deltafgas-331.2kJ/molN/ABreitenbach and Derkosch, 1951Value computed using «DELTA»fHsolid° value of -427.1±3.8 kj/mol from Breitenbach and Derkosch, 1951 and «DELTA»subH° value of 95.9 kj/mol from Colomina, Jimenez, et al., 1986.; 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-416.5 ± 1.5kJ/molCcbColomina, Jimenez, et al., 1986see Colomina, Boned, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS
Deltafsolid-416.5 ± 0.92kJ/molCcbCorral, 1960ALS
Deltafsolid-427.1 ± 3.8kJ/molCcbBreitenbach and Derkosch, 1951Reanalyzed by Cox and Pilcher, 1970, Original value = -426.3 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-3874.9 ± 0.8kJ/molCcbColomina, Jimenez, et al., 1986see Colomina, Boned, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; Corresponding «DELTA»fsolid = -416.5 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-3874.4 ± 4.6kJ/molCcbHoldiness, 1983Corresponding «DELTA»fsolid = -417.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-3875.0 ± 0.75kJ/molCcbCorral, 1960Corresponding «DELTA»fsolid = -416.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-3864.kJ/molCcbBreitenbach and Derkosch, 1951Corresponding «DELTA»fsolid = -427.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-3858.kJ/molCcbAuwers and Roth, 1910Corresponding «DELTA»fsolid = -433.9 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
174.9298.Andrews, Lynn, et al., 1926T = 22 to 200 C.; 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil531.7KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus380.KN/ASugunan and Thomas, 1993Uncertainty assigned by TRC = 1.5 K; TRC
Tfus376.50KN/ADomanska and Hofman, 1985Uncertainty assigned by TRC = 0.05 K; TRC
Tfus377.65KN/ADoering and Bragole, 1966Uncertainty assigned by TRC = 2. K; TRC
Tfus376.9KN/AAndrews, Lynn, et al., 1926, 2Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Deltasub95.9 ± 0.1kJ/molMEColomina, Jimenez, et al., 1986, 2Based on data from 297. - 337. K.; AC
Deltasub95.9 ± 0.1kJ/molVColomina, Jimenez, et al., 1986see Colomina, Boned, et al., 1961 and Colomina, Perez Ossorio, et al., 1959; ALS
Deltasub95.9kJ/molN/AColomina, Jimenez, et al., 1986DRB

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
20.17376.9Acree, 1991AC
20.170376.9Andrews, Lynn, et al., 1926DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
53.5376.9Andrews, Lynn, et al., 1926DH

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

C8H7O2- + Hydrogen cation = Benzoic acid, 2-methyl-

By formula: C8H7O2- + H+ = C8H8O2

Quantity Value Units Method Reference Comment
Deltar1419. ± 9.2kJ/molG+TSKebarle and McMahon, 1977gas phase
Quantity Value Units Method Reference Comment
Deltar1390. ± 8.4kJ/molIMREKebarle and McMahon, 1977gas phase
Deltar1391. ± 8.4kJ/molIMREDecouzon, Ertl, et al., 1993gas 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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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, IR 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

Spectrum

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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290981

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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., 1986
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C., Propiedades termoquimicas de derivados del acido benzoico. XIII. Presiones de vapor y entalpias de sublimacion y formacion de los acidos toluicos, An. Quim., 1986, 82, 126-130. [all data]

Colomina, Boned, et al., 1961
Colomina, M.; Boned, M.L.; Turrion, C., Investigaciones termoquimicas sobre los acidos alquilbenzoicos. I. Acidos toluicos, An. Fis. Quim., 1961, 57, 655-664. [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]

Breitenbach and Derkosch, 1951
Breitenbach, J.W.; Derkosch, J., Verbrennungswarmen von peroxyden und verwandten verbindungen sowie von polystrolen, Monatsh. Chem., 1951, 82, 177-179. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Holdiness, 1983
Holdiness, M.R., Heats of atomization and resonance energy of some ortho-substituted benzoic acids, Thermochim. Acta, 1983, 71, 257-263. [all data]

Auwers and Roth, 1910
Auwers, K.; Roth, W.A., Thermochemische Untersuchungen. I. Uber Beziehungen zwischen Konstitution und Verbrennungswarme ungesattigter Verbindungen, Justus Liebigs Ann. Chem., 1910, 239-248. [all data]

Andrews, Lynn, et al., 1926
Andrews, D.H.; Lynn, G.; Johnston, J., The heat capacities and heat of crystallization of some isomeric aromatic compounds, J. Am. Chem. Soc., 1926, 48, 1274-1287. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Sugunan and Thomas, 1993
Sugunan, S.; Thomas, B., Salting Coefficients of 2-, 3-, and 4-Methylbenzoic Acids, J. Chem. Eng. Data, 1993, 38, 520-1. [all data]

Domanska and Hofman, 1985
Domanska, U.; Hofman, T., Correlations for the solubility of normal alkanoic acids and o-tolui acid in binary solvent mixtures, J. Solution Chem., 1985, 14, 531-47. [all data]

Doering and Bragole, 1966
Doering, W. vonE.; Bragole, R.A., The Carbon Analogue of the Clasien Rearrangement of Phenyl Allyl Ether. Equilibrium of Butenylbenzenes and ortho-Propenyltoluenes, Tetrahedron, 1966, 27, 385. [all data]

Andrews, Lynn, et al., 1926, 2
Andrews, D.H.; Lynn, G.; Johnston, J., The Heat Capacities and Heat of Crystallization of Some Isomeric Aromatic Compounds, J. Am. Chem. Soc., 1926, 48, 1274. [all data]

Colomina, Jimenez, et al., 1986, 2
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C., Propiedades termoquimicas de derivados del acido benzoico. XIII. Presiones de vapor y entalpias de sublimacion y formacion de los acidos toluicos, An. Quim., 1986, 82, 126. [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B., Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria, J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032 . [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, IR Spectrum, Mass spectrum (electron ionization), References