Benzoic acid, 4-bromo-

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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

Quantity Value Units Method Reference Comment
Δfgas-65.94 ± 0.33kcal/molCcrSabbah and Rojas Aguilar, 1996 
Δfgas-65.01 ± 0.41kcal/molCcrFerrao and Pilcher, 1987 
Δfgas-69.4 ± 1.1kcal/molCcbBjellerup, 1959Heat of formation derived by Cox and Pilcher, 1970

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
Δfsolid-90.58 ± 0.31kcal/molCcrSabbah and Rojas Aguilar, 1996ALS
Δfsolid-90.20 ± 0.38kcal/molCcbZhang, Xu, et al., 1990ALS
Δfsolid-90.73 ± 0.31kcal/molCcrFerrao and Pilcher, 1987ALS
Δfsolid-90.4 ± 0.5kcal/molCcbBjellerup, 1959Heat of formation derived by Cox and Pilcher, 1970; ALS
Quantity Value Units Method Reference Comment
Δcsolid-738.55 ± 0.31kcal/molCcrSabbah and Rojas Aguilar, 1996ALS
Δcsolid-738.96 ± 0.31kcal/molCcbZhang, Xu, et al., 1990ALS
Δcsolid-738.4 ± 0.2kcal/molCcrFerrao and Pilcher, 1987ALS
Δcsolid-738.73 ± 0.50kcal/molCcrBjellerup, 1959Reanalyzed by Cox and Pilcher, 1970, Original value = -738.49 kcal/mol; ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
36.19298.15Ferrao and Pilcher, 1987Value given as Cp = 0.753 J K-1 g-1.; 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:
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

Quantity Value Units Method Reference Comment
Tfus531.KN/ALamneck, 1954Uncertainty assigned by TRC = 3. K; TRC
Tfus527.KN/ALamneck, 1954Uncertainty assigned by TRC = 4. K; TRC
Tfus529.KN/ALamneck, 1954Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Δsub24.6 ± 0.1kcal/molCTan and Raphael, 1994AC
Δsub25.72 ± 0.26kcal/molCFerrao and Pilcher, 1987ALS
Δsub25.72 ± 0.26kcal/molCFerrao and Pilcher, 1987AC
Δsub21.0 ± 1.0kcal/molVBjellerup, 1959Heat of formation derived by Cox and Pilcher, 1970; ALS

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
25.7 ± 0.1358.MERibeiro da Silva, Fonseca, et al., 2005Based on data from 349. to 366. K.; AC
26.3 ± 0.2358.MERibeiro da Silva, Fonseca, et al., 2005Based on data from 349. to 366. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference Comment
7.378526.3DSCRibeiro da Silva, Fonseca, et al., 2005AC

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:


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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.7 ± 0.2EIBenoit, 1973LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4Br+15.1 ± 0.2CO+OHEIBenoit, 1973LLK
C7H4OBr+12.3 ± 0.2OHEIBenoit, 1973LLK

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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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


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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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

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 Chemical Concepts
NIST MS number 152955

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 Lang (editor), 1968
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. 19073
Instrument Unicam SP 700
Melting point 254

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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Column type Active phase I Reference Comment
PackedSE-301415.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, Notes

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]

Zhang, Xu, et al., 1990
Zhang, F.M.; Xu, G.D.; Qu, S.S., Studies on thermochemistry of porphyrins V. The standard energies of combustion and standard enthalpies of formation of bromoporphyrin compounds, Acta Chimica Sinica, 1990, 48, 38-41. [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]

Benoit, 1973
Benoit, F., Substituent effects in mass spectrometry. III. Substituent effects in the dissociation of the molecular ions of para and meta subtituted benzoic acids, Org. Mass Spectrom., 1973, 7, 295. [all data]

Lang (editor), 1968
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1968, 10, 87. [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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