Benzoic acid, 4-bromo-

• Formula: C₇H₅BrO₂
• Molecular weight: 201.017
• IUPAC Standard InChI: InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) Copy

  
• IUPAC Standard InChIKey: TUXYZHVUPGXXQG-UHFFFAOYSA-N Copy
• CAS Registry Number: 586-76-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Benzoic acid, p-bromo-; p-Bromobenzoic acid; 4-Bromobenzoic acid; p-Carboxybromobenzene
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Gas phase ion energetics data
  • UV/Visible spectrum
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Enthalpy of sublimation

Enthalpy of fusion

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

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

Van Den Dool and Kratz 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.

Sabbah and Rojas Aguilar, 1996
Sabbah, R.; Rojas Aguilar, A., Thermodynamic study of the three isomers of bromo and iodobenzoic acids. Part II, Struct. Chem., 1996, 7, 383-390. [all data]

Ferrao and Pilcher, 1987
Ferrao, M.C.C.H.; Pilcher, G., Enthalpies of combustion of the three bromobenzoic acids by rotating-bomb calorimetry, J. Chem. Thermodyn., 1987, 19, 543-548. [all data]

Bjellerup, 1959
Bjellerup, L., A moving-bomb method for combustion calorimetry of organic bromine compounds, Acta Chem. Scand., 1959, 13, 1511-1541. [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]

Lamneck, 1954
Lamneck, J.H., Bromination of the two propylbenzenes and three butylbenzenes, J. Am. Chem. Soc., 1954, 76, 1106. [all data]

Tan and Raphael, 1994
Tan, Z.-C.; Raphael, S., Thermodynamic study of the three isomers of bromobenzoic acid, Sci. China, Ser. B: Chem., Life Sci., Earth Sci., 1994, 37, 6, 641. [all data]

Ribeiro da Silva, Fonseca, et al., 2005
Ribeiro da Silva, Manuel A.V.; Fonseca, José M.S.; Carvalho, Rui P.B.M.; Monte, Manuel J.S., Thermodynamic study of the sublimation of six halobenzoic acids, The Journal of Chemical Thermodynamics, 2005, 37, 3, 271-279, https://doi.org/10.1016/j.jct.2004.09.005 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Notes

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• Symbols used in this document:
  

  Tfus	Fusion (melting) point
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfusH	Enthalpy of fusion
  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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