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Acetic acid, phenyl ester

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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
Deltafgas-279.7 ± 1.2kJ/molCcbLebedeva and Katin, 1972Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -270. ± 2. kJ/mol
Deltafgas-280. ± 2.kJ/molCmWadso, 1960Heat 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-326. ± 0.8kJ/molCcbLebedeva and Katin, 1972 
Deltafliquid-334.8 ± 0.92kJ/molCmWadso, 1960Heat of formation derived by Cox and Pilcher, 1970
Quantity Value Units Method Reference Comment
Deltacliquid-3966.0 ± 0.84kJ/molCcbLebedeva and Katin, 1972Corresponding «DELTA»fliquid = -325.4 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:
BS - Robert L. Brown and Stephen E. Stein
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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil468.9 ± 0.9KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus267.05KN/AAnonymous, 1968TRC
Quantity Value Units Method Reference Comment
Deltavap53. ± 6.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
51.7326.AStephenson and Malanowski, 1987Based on data from 311. - 469. K. See also Stull, 1947.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
311.4 - 469.15.025852174.699-36.045Stull, 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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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+ + Acetic acid, phenyl ester = (C3H9Si+ bullet Acetic acid, phenyl ester)

By formula: C3H9Si+ + C8H8O2 = (C3H9Si+ bullet C8H8O2)

Quantity Value Units Method Reference Comment
Deltar204.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar133.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

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

Acetic acid, phenyl ester + Water = Phenol + Acetic acid

By formula: C8H8O2 + H2O = C6H6O + C2H4O2

Quantity Value Units Method Reference Comment
Deltar-28.7 ± 0.2kJ/molCmWadso, 1960liquid phase; Heat of hydrolysis; ALS

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

View reactions leading to C8H8O2+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference
8.6 ± 0.05PEBouchoux, 1978
8.8 ± 0.2EIGamble, Gilbert, et al., 1971
8.75 ± 0.03EIBenezra and Bursey, 1971

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+12.8 ± 0.2cyclo-C6H5EIGamble, Gilbert, et al., 1971 
C2H3O+12.83 ± 0.03C6H5OEIBenezra and Bursey, 1971 
C6H6O+9.9 ± 0.2CH2=C=OEIGamble, Gilbert, et al., 1971 
C6H6O+9.57 ± 0.03CH2=C=OEIBenezra and Bursey, 1971 

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+ + Acetic acid, phenyl ester = (C3H9Si+ bullet Acetic acid, phenyl ester)

By formula: C3H9Si+ + C8H8O2 = (C3H9Si+ bullet C8H8O2)

Quantity Value Units Method Reference Comment
Deltar204.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar133.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
141.468.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 Chuck Anderson, Aldrich Chemical Co.
NIST MS number 107257

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30160.1008.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30180.1025.Tarjan, Nyiredy, et al., 1989 
CapillaryOV-101160.1008.Haken and Korhonen, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillaryOV-101180.1025.Haken and Korhonen, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillaryOV-101200.1033.Haken and Korhonen, 1983N2; Column length: 25. m; Column diameter: 0.22 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-351160.1633.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-11033.Urbanczyk, Staniewski, et al., 200230. m/0.25 mm/0.50 «mu»m, He, 50. C @ 3. min, 10. K/min, 280. C @ 10. min

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryVF-5MS1068.Tret'yakov, 200730. m/0.25 mm/0.25 «mu»m, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
PackedSE-301050.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane, unknown content of Ph-groups1065.Geldon, 1989Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1660.Peng, Yang, et al., 1991Program: not specified

References

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

Lebedeva and Katin, 1972
Lebedeva, N.D.; Katin, Yu.A., Heats of combustion of certain monosubstituted benzenes, Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 1088. [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]

Wadso, 1960
Wadso, I., Heats of hydrolysis of phenyl acetate and phenyl thiolacetate, Acta Chem. Scand., 1960, 14, 561-565. [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]

Anonymous, 1968
Anonymous, X., Chemicals and Plastics Physical Properties, 1968, Union Carbide Corp., product bulletin, 1968. [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]

Bouchoux, 1978
Bouchoux, G., Ionisation et fragmentation en spectrometrie de masse VIII. Energies d'activation de deux fragmentations competitives, dissociation de l'acetate de phenyle et de l'acetanilide sous impact electronique, Int. J. Mass Spectrom. Ion Phys., 1978, 26, 379. [all data]

Gamble, Gilbert, et al., 1971
Gamble, A.A.; Gilbert, J.R.; Tillett, J.G., Substituent effects on the mass spectra of substituted phenyl acetates, Org. Mass Spectrom., 1971, 5, 1093. [all data]

Benezra and Bursey, 1971
Benezra, S.A.; Bursey, M.M., ortho-Effects on ordering factors in mass spectral rearrangements. Loss of keten from halogenated phenyl acetates and acetanilides, J. Chem. Soc. B, 1971, 1515. [all data]

Evans and Haken, 1989
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5 . [all data]

Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8 . [all data]

Haken and Korhonen, 1983
Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates, J. Chromatogr., 1983, 257, 267-273, https://doi.org/10.1016/S0021-9673(01)88182-6 . [all data]

Urbanczyk, Staniewski, et al., 2002
Urbanczyk, A.; Staniewski, J.; Szymanowski, J., Abraham model in gas chromatography of phenol pollutants, Anal. Chim. Acta., 2002, 466, 1, 151-159, https://doi.org/10.1016/S0003-2670(02)00544-5 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [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]

Geldon, 1989
Geldon, A.L., Ground Water Hydrology of the Central Raton Basin, Colorado and New Mexico, US Geological Survey, US Government Printing Office, 1989, 104. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References