Pentamethylbenzoic acid

• Formula: C₁₂H₁₆O₂
• Molecular weight: 192.2542
• IUPAC Standard InChI: InChI=1S/C12H16O2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h1-5H3,(H,13,14) Copy

  
• IUPAC Standard InChIKey: MNLKGWIYXCKWBU-UHFFFAOYSA-N Copy
• CAS Registry Number: 2243-32-5
• 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: Benzoic acid, pentamethyl-
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• Information on this page:
  • 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
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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Constant pressure heat capacity of solid

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

Enthalpy of sublimation

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

C₁₂H₁₅O₂^- +  =

By formula: C₁₂H₁₅O₂^- + H⁺ = C₁₂H₁₆O₂

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

C₁₂H₁₅O₂^- +  =

By formula: C₁₂H₁₅O₂^- + H⁺ = C₁₂H₁₆O₂

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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Additional Data

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

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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Additional Data

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, 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., 1988
Colomina, M.; Jimenez, P.; Perez-Ossorio, R.; Roux, M.V.; Turrion, C., Thermochemical properties of benzoic acid derivatives. XVI. Vapour pressures and enthalpies of sublimation and formation of the three tetramethylbenzoic acids and of pentamenthylbenzoic acid, J. Chem. Thermodyn., 1988, 20, 575-580. [all data]

Colomina, Perez-Ossorio, et al., 1964
Colomina, M.; Perez-Ossorio, R.; Turrion, C.; Boned, M.L.; Pedraja, B., Investigaciones termoquimicas sobre los acidos alquilbenzoicos, Anal. Fisc. Quim. B, 1964, 60, 627-638. [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]

(editor), 1973
(editor), Koptyug V.A., Atlas of Spectra of Aromatic and Heterocyclic Compounds, 1973, 3, 61. [all data]

Notes

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• Symbols used in this document:
  

  Cp,solid	Constant pressure heat capacity of solid
  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
  ΔsubH°	Enthalpy of sublimation at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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