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Benzoic acid, ethyl ester

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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: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference
58.80298.15Fuchs, 1979
67.59290.Kurnakov and Voskresenskaya, 1936
57.79292.7Kolosovskii and Udovenko, 1934
57.79292.7de Kolossowsky and Udowenko, 1933

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

Quantity Value Units Method Reference Comment
Tboil485. ± 2.KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus239. ± 2.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap14.6 ± 0.07kcal/molGSVasiltsova, Verevkin, et al., 2006Based on data from 283. - 332. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
360.20.013Weast and Grasselli, 1989BS
360.30.013Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.5 ± 0.05380.EBSteele, Chirico, et al., 2002Based on data from 369. - 531. K.; AC
11.9 ± 0.05420.EBSteele, Chirico, et al., 2002Based on data from 369. - 531. K.; AC
11.2 ± 0.07460.EBSteele, Chirico, et al., 2002Based on data from 369. - 531. K.; AC
10.4 ± 0.1500.EBSteele, Chirico, et al., 2002Based on data from 369. - 531. K.; AC
13.6356.BGKatayama, 1988Based on data from 344. - 440. K.; AC
12.1419.BGKatayama, 1988Based on data from 344. - 440. K.; AC
13.4303.AStephenson and Malanowski, 1987Based on data from 288. - 333. K.; AC
12.0373.AStephenson and Malanowski, 1987Based on data from 358. - 487. K.; AC
12.4332.N/AStull, 1947Based on data from 317. - 486. K.; 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
317. - 486.64.759322139.509-37.032Stull, 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:


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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C3H9Si+ + Benzoic acid, ethyl ester = (C3H9Si+ bullet Benzoic acid, ethyl ester)

By formula: C3H9Si+ + C9H10O2 = (C3H9Si+ bullet C9H10O2)

Quantity Value Units Method Reference Comment
Deltar50.8kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar32.0cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
35.9468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
8.9PEMeeks, Wahlborg, et al., 1981 
9.2PEMeeks, Wahlborg, et al., 1981Vertical value

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+14.5 ± 0.03?EITajima, Azami, et al., 1977 
C7H5O+10.8 ± 0.07OC2H5EITajima, Azami, et al., 1977 

Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C3H9Si+ + Benzoic acid, ethyl ester = (C3H9Si+ bullet Benzoic acid, ethyl ester)

By formula: C3H9Si+ + C9H10O2 = (C3H9Si+ bullet C9H10O2)

Quantity Value Units Method Reference Comment
Deltar50.8kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar32.0cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
35.9468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

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)

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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 Japan AIST/NIMC Database- Spectrum MS-NW- 439
NIST MS number 228444

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

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, 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 Ungnade and Lamb, 1952
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. 499
Instrument Beckman DU
Melting point -34
Boiling point 212

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Fuchs, 1979
Fuchs, R., Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K, J. Chem. Thermodyn., 1979, 11, 959-961. [all data]

Kurnakov and Voskresenskaya, 1936
Kurnakov, N.S.; Voskresenskaya, N.K., Calorimetry of liquid binary systems, Izv. Akad. Nauk SSSR, Otdel. Mat. i Estestv. Nauk. Ser. Khim, 1936, 1936, 439-461. [all data]

Kolosovskii and Udovenko, 1934
Kolosovskii, N.A.; Udovenko, W.W., Specific heat of liquids. II., Zhur. Obshchei Khim., 1934, 4, 1027-1033. [all data]

de Kolossowsky and Udowenko, 1933
de Kolossowsky, N.A.; Udowenko, W.W., Mesure des chaleurs specifique moleculaires de quelques liquides, Compt. rend., 1933, 197, 519-520. [all data]

Vasiltsova, Verevkin, et al., 2006
Vasiltsova, Tatiana V.; Verevkin, Sergey P.; Bich, Eckard; Heintz, Andreas; Bogel-Lukasik, Rafal; Domanska, Urszula, Thermodynamic Properties of Mixtures Containing Ionic Liquids. 7. Activity Coefficients of Aliphatic and Aromatic Esters and Benzylamine in 1-Methyl-3-ethylimidazolium Bis(trifluoromethylsulfonyl) Imide Using the Transpiration Method, J. Chem. Eng. Data, 2006, 51, 1, 213-218, https://doi.org/10.1021/je050334+ . [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Steele, Chirico, et al., 2002
Steele, W.V.; Chirico, R.D.; Cowell, A.B.; Knipmeyer, S.E.; Nguyen, A., Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Methyl Benzoate, Ethyl Benzoate, ( R )-(+)-Limonene, tert -Amyl Methyl Ether, trans -Crotonaldehyde, and Diethylene Glycol, J. Chem. Eng. Data, 2002, 47, 4, 667-688, https://doi.org/10.1021/je0100847 . [all data]

Katayama, 1988
Katayama, Hirotake, Vapor pressures of methyl, ethyl, n-propyl, isobutyl, and n-butyl benzoates at reduced pressures, J. Chem. Eng. Data, 1988, 33, 2, 75-77, https://doi.org/10.1021/je00052a002 . [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]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Meeks, Wahlborg, et al., 1981
Meeks, J.; Wahlborg, A.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls: Benzoic acid and its derivatives, J. Electron Spectrosc. Relat. Phenom., 1981, 22, 43. [all data]

Tajima, Azami, et al., 1977
Tajima, S.; Azami, T.; Tsuchiya, T., An investigation of the decomposition of the common intermediate ions produced by electron impact, Org. Mass Spectrom., 1977, 12, 24. [all data]

Ungnade and Lamb, 1952
Ungnade, H.E.; Lamb, R.W., The absorption spectra of benzoic acid and esters, J. Am. Chem. Soc., 1952, 74, 3789-3794. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References