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Benzoic acid, p-tert-butyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-398.5 ± 2.0kJ/molCcbColomina, Jimenez, et al., 1979 

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-502.9 ± 1.7kJ/molCcbColomina, Jimenez, et al., 1979 
Quantity Value Units Method Reference Comment
Deltacsolid-5826.57 ± 0.90kJ/molCcbColomina, Jimenez, et al., 1979Corresponding «DELTA»fsolid = -502.85 kJ/mol (simple calculation by NIST; no Washburn corrections)

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, Kenneth Kroenlein director
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus436.7KN/AChickos, Braton, et al., 1991Uncertainty assigned by TRC = 0.001 K; TRC
Tfus438.5KN/ASerijan, Hipsher, et al., 1949Uncertainty assigned by TRC = 1. K; TRC
Tfus438.45KN/ASerijan, Wise, et al., 1949Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Deltasub104.4kJ/molN/AColomina, Jimenez, et al., 1979DRB

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
104.4 ± 1.0334.1VColomina, Jimenez, et al., 1979ALS
103.8 ± 0.4334.MEColomina, Jimenez, et al., 1979Based on data from 325. - 343. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
17.91440.DSCAcree, 1993AC

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

C11H13O2- + Hydrogen cation = Benzoic acid, p-tert-butyl-

By formula: C11H13O2- + H+ = C11H14O2

Quantity Value Units Method Reference Comment
Deltar1423. ± 9.2kJ/molG+TSKulhanek, Decouzon, et al., 1999gas phase
Quantity Value Units Method Reference Comment
Deltar1393. ± 8.4kJ/molIMREKulhanek, Decouzon, et al., 1999gas phase

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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Additional Data

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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, 1990.
NIST MS number 118750

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., 1979
Colomina, M.; Jimenez, P.; Perez-Ossorio, R.; Turrion, C., Thermochemical properties of benzoic acid derivatives. VIII. Enthalpies of combustion and formation of o-, m-, and p-t-butylbenzoic acids, J. Chem. Thermodyn., 1979, 11, 1179-1184. [all data]

Chickos, Braton, et al., 1991
Chickos, J.S.; Braton, C.M.; Hesse, D.G.; Liebman, J.F., Estimating entropies and enthalpies of fusion of organic compounds, J. Org. Chem., 1991, 56, 3, 927, https://doi.org/10.1021/jo00003a007 . [all data]

Serijan, Hipsher, et al., 1949
Serijan, K.T.; Hipsher, H.F.; Gibbons, L.C., O-, m- and p-t-butyltoluenes, J. Am. Chem. Soc., 1949, 71, 873-5. [all data]

Serijan, Wise, et al., 1949
Serijan, K.T.; Wise, P.H.; Gibbons, L.C., The physical properties of five isomeric methyl-t-butylcyclohexanes, J. Am. Chem. Soc., 1949, 71, 2265-6. [all data]

Acree, 1993
Acree, William E., Thermodynamic properties of organic compounds, Thermochimica Acta, 1993, 219, 97-104, https://doi.org/10.1016/0040-6031(93)80486-T . [all data]

Kulhanek, Decouzon, et al., 1999
Kulhanek, J.; Decouzon, M.; Gal, J.F.; Maria, P.C.; Fiedler, P.; Jimenez, P.; Roux, M.V.; Exner, O., Steric effects and steric hindrance to resonance in tert-butylbenzoic acids in the gas phase and in solution, Eur. J. Org., 1999, Chem., 7, 1589-1594, https://doi.org/10.1002/(SICI)1099-0690(199907)1999:7<1589::AID-EJOC1589>3.0.CO;2-S . [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