4-Acetylbenzoic acid

• Formula: C₉H₈O₃
• Molecular weight: 164.1580
• IUPAC Standard InChI: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) Copy

  
• IUPAC Standard InChIKey: QBHDSQZASIBAAI-UHFFFAOYSA-N Copy
• CAS Registry Number: 586-89-0
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Benzoic acid, 4-acetyl-
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
  • References
  • Notes
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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

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Individual Reactions

C₉H₇O₃^- +  =

By formula: C₉H₇O₃^- + H⁺ = C₉H₈O₃

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

C₉H₇O₃^- +  =

By formula: C₉H₇O₃^- + H⁺ = C₉H₈O₃

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

Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Lang (editor), 1969
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1969, 12, 45. [all data]

Wang, Yi, et al., 2008
Wang, Y.; Yi, L.; Liang, Y.; Li, H.; Yuan, D.; Gao, H.; Zeng, M., Comparative analysis of essential oil components in Pericarpium Citri Reticulatae Viride and Pericarpium Citri Reticulatae by GC-MS combined with chemometric resolution method, J. Pharmaceutical and Biomedical Anal., 2008, 46, 1, 66-74, https://doi.org/10.1016/j.jpba.2007.08.030 . [all data]

Notes

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• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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