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Benzoic acid, phenyl ester

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change 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-34.0 ± 0.6kcal/molCcbCarson, Fine, et al., 1971see Adams, Fine, et al., 1967
Deltafgas-36.3 ± 1.1kcal/molCcbKiparisova and Rabinovich, 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -36.2 ± 1.1 kcal/mol
Deltafgas-36.kcal/molCcbFine and Gray, 1967 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change 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
Deltafsolid-57.7 ± 0.5kcal/molCcbCarson, Fine, et al., 1971see Adams, Fine, et al., 1967
Deltafsolid-57.6 ± 0.6kcal/molCcbKiparisova and Rabinovich, 1971 
Deltafsolid-57.0 ± 3.5kcal/molCcbFine and Gray, 1967 
Quantity Value Units Method Reference Comment
Deltacsolid-1506.7 ± 0.6kcal/molCcbKiparisova and Rabinovich, 1971Corresponding «DELTA»fsolid = -57.5 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacsolid-1507.8 ± 3.5kcal/molCcbFine and Gray, 1967Corresponding «DELTA»fsolid = -56.4 kcal/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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein 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
Tboil571.7KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus344.15KN/ABeringer, Brierley, et al., 1953Uncertainty assigned by TRC = 1.5 K; TRC
Tfus341.KN/AReychler, 1908Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Deltasub23.7 ± 0.1kcal/molN/ACarson, Fine, et al., 1971, 2AC
Deltasub23.7 ± 0.1kcal/molVCarson, Fine, et al., 1971see Adams, Fine, et al., 1967; ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
14.9394.AStephenson and Malanowski, 1987Based on data from 379. - 587. K. See also Stull, 1947.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
380.0 - 587.4.720842579.911-40.606Stull, 1947Coefficents calculated by NIST from author's data.

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:


IR Spectrum

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

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, 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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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 Japan AIST/NIMC Database- Spectrum MS-NW-4336
NIST MS number 232670

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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.

Carson, Fine, et al., 1971
Carson, A.S.; Fine, D.H.; Gray, P.; Laye, P.G., Standard enthalpies of formation of diphenyl oxalate and benzoic anhydride and some related bond dissociation energies, J. Chem. Soc. B, 1971, 1611-1615. [all data]

Adams, Fine, et al., 1967
Adams, G.P.; Fine, D.H.; Gray, P.; Laye, P.G., Heat of formation of phenyl benzoate and related bond dissociation energies, J. Chem. Soc. B, 1967, 720-722. [all data]

Kiparisova and Rabinovich, 1971
Kiparisova, E.G.; Rabinovich, I.B., Thermochemistry of a series of acyl peroxides, Dokl. Phys. Chem. (Engl. Transl.), 1971, 199, 675-677, In original 1075. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]

Fine and Gray, 1967
Fine, D.H.; Gray, P., Explosive decomposition of solid benzoyl peroxide, Combust. Flame, 1967, 11, 71-78. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Beringer, Brierley, et al., 1953
Beringer, F.M.; Brierley, A.; Drexler, M.; Gindler, E.M.; Lumpkin, C.C., Diaryliodonium Salts II. The Phenylation of Organic and Inorganic Bases, J. Am. Chem. Soc., 1953, 75, 2708. [all data]

Reychler, 1908
Reychler, A., The Production and Preparation of Esters, Chem. Centr. I, 1908, 1908, 1042. [all data]

Carson, Fine, et al., 1971, 2
Carson, A.S.; Fine, D.H.; Gray, P.; Laye, P.G., Standard enthalpies of formation of diphenyl oxalate and benzoic anhydride and some related bond dissociation energies, J. Chem. Soc., B:, 1971, 1611, https://doi.org/10.1039/j29710001611 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References