Benzoic acid, 3-(1-methylethyl)-

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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-375.5 ± 1.9kJ/molCcbColomina, Jimenez, et al., 1987 

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
Δfsolid-479.6 ± 1.9kJ/molCcbColomina, Jimenez, et al., 1987 
Quantity Value Units Method Reference Comment
Δcsolid-5170.1 ± 1.3kJ/molCcbColomina, Jimenez, et al., 1987Corresponding Δfsolid = -480.0 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, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus324.7KN/ACampbell and Spaeth, 1959Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Δsub104.1 ± 0.3kJ/molVColomina, Jimenez, et al., 1987ALS
Δsub104.1kJ/molN/AColomina, Jimenez, et al., 1987DRB
Δsub104.1 ± 0.3kJ/molN/AColomina, Jimenez, et al., 1987AC

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
103.3 ± 0.3308.MEColomina, Jimenez, et al., 1987Based on data from 300. to 316. K.; AC

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

C10H11O2- + Hydrogen cation = Benzoic acid, 3-(1-methylethyl)-

By formula: C10H11O2- + H+ = C10H12O2

Quantity Value Units Method Reference Comment
Δr1420. ± 9.2kJ/molG+TSFiedler, Kulhanek, et al., 1999gas phase
Quantity Value Units Method Reference Comment
Δr1391. ± 8.4kJ/molIMREFiedler, Kulhanek, et al., 1999gas phase

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

C10H11O2- + Hydrogen cation = Benzoic acid, 3-(1-methylethyl)-

By formula: C10H11O2- + H+ = C10H12O2

Quantity Value Units Method Reference Comment
Δr1420. ± 9.2kJ/molG+TSFiedler, Kulhanek, et al., 1999gas phase
Quantity Value Units Method Reference Comment
Δr1391. ± 8.4kJ/molIMREFiedler, Kulhanek, et al., 1999gas phase

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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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 J.M. MILLER,BROCK UNIVERSITY,ONTARIO,CANADA
NIST MS number 54198

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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., 1987
Colomina, M.; Jimenez, P.; Perez-Ossorio, R.; Roux, M.V.; Turrion, C., Thermochemical properties of benzoic acid derivatives. XIV. Enthalpies of combustion, vapour pressures, enthalpies of sublimation, and enthalpies of formation of o-, m-, and p-isopropylbenzoic acids, J. Chem. Thermodyn., 1987, 19, 155-162. [all data]

Campbell and Spaeth, 1959
Campbell, B.N.; Spaeth, E.C., Freidel-Crafts Isopropylation of Acetophenone, Methyl Benzoate and Benzoic Acid, J. Am. Chem. Soc., 1959, 81, 5933-6. [all data]

Fiedler, Kulhanek, et al., 1999
Fiedler, P.; Kulhanek, J.; Decouzon, M.; Gal, J.F.; Maria, P.C.; Exner, O., Steric effects and steric inhibition of resonance in isopropylbenzoic acids in the gas phase and in solution, Coll. Czech. Chem. Commun., 1999, 64, 9, 1433-1447, https://doi.org/10.1135/cccc19991433 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References