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n-Propyl benzoate

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Phase change data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

Quantity Value Units Method Reference Comment
Tboil503.7 ± 0.9KAVGN/AAverage of 6 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
502.71.02Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
60.2379.BGKatayama, 1988Based on data from 359. - 458. K.; AC
52.7440.BGKatayama, 1988Based on data from 359. - 458. K.; AC
53.8342.AStephenson and Malanowski, 1987Based on data from 327. - 504. 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
327.8 - 504.4.718372185.719-39.467Stull, 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:


Gas phase ion energetics data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+14.9 ± 0.06?EITajima, Azami, et al., 1977 
C7H5O+11.2 ± 0.05OC3H7EITajima, Azami, et al., 1977 

IR Spectrum

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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 NIST Mass Spectrometry Data Center
NIST MS number 342339

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.


Gas Chromatography

Go To: Top, Phase change data, Gas phase ion energetics 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: 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
CapillaryDB-1170.1266.05Mijin and Antonovic, 200630. m/0.256 mm/0.25 «mu»m, N2
CapillaryDB-5170.1287.24Mijin and Antonovic, 200660. m/0.321 mm/0.25 «mu»m, N2
CapillarySE-30160.1249.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30180.1248.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30200.1248.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30220.1262.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30160.1264.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30180.1272.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30200.1276.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm
PackedSE-30200.1268.Haken, Hartley, et al., 1983Chromosorb W AW DMCS; Column length: 3.7 m
PackedSE-30100.1245.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30120.1254.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30140.1262.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-351180.1791.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351200.1812.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351160.1777.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351180.1791.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351200.1818.Korhonen and Lind, 1985N2; Column 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
CapillaryDB-11237.2Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillarySE-301249.Korhonen, 1986N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 310. C
CapillarySE-301257.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C
CapillarySE-301247.Korhonen and Lind, 1985N2, 2. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C
CapillarySE-301252.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-3511742.Korhonen, 1986N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 220. C
CapillaryOV-3511757.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511753.Korhonen and Lind, 1985N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511745.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30120.1254.Pias Barbeira and Gasco, 1975Argon, Chromosorb W AW DMCS (80-100 mesh); Column length: 1. m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-11241.Castel, Fernandez, et al., 200650. m/0.2 mm/0.33 «mu»m, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min
CapillaryHP-11238.Castel, Fernandez, et al., 200650. m/0.2 mm/0.33 «mu»m, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min
CapillaryHP-11236.Castel, Fernandez, et al., 200650. m/0.2 mm/0.33 «mu»m, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min
CapillaryHP-11247.Castel, Fernandez, et al., 2006, 250. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 250. C @ 120. min; Tstart: 60. C
CapillaryHP-11247.Castel, Fernandez, et al., 2006, 250. m/0.2 mm/0.33 «mu»m, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min
CapillaryDB-5MS1284.Robledo and Arzuffi, 200430. m/0.25 mm/0.25 «mu»m, 30. K/min, 200. C @ 10. min; Tstart: 90. C
CapillaryHP-11247.Fernandez, Lizzani-Cuvelier, et al., 200350. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 220. C @ 45. min; Tstart: 60. C
CapillaryUltra-11238.Okumura, 199125. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 80. C; Tend: 260. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySE-301254.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1745.Vinogradov, 2004Program: not specified

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

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

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]

Mijin and Antonovic, 2006
Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 2006, 71, 6, 629-637, https://doi.org/10.2298/JSC0606629M . [all data]

Korhonen, 1986
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 1986, 356, 285-299, https://doi.org/10.1016/S0021-9673(00)91489-4 . [all data]

Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXV. Capillary column studies of C1-C12 n-alkyl esters of benzoic and monochlorobenzoic acids, J. Chromatogr., 1985, 322, 83-96, https://doi.org/10.1016/S0021-9673(01)97661-7 . [all data]

Haken, Hartley, et al., 1983
Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 1983, 17, 11, 589-596, https://doi.org/10.1007/BF02261941 . [all data]

Pías and Gascó, 1975
Pías, J.B.; Gascó, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Pias Barbeira and Gasco, 1975
Pias Barbeira, J.B.; Gasco, L., Indice de retencion de algunos alcoholes y de sus derivados benzoilados a partir de datos de selectividad, Quimica Analitica, 1975, 29, 6, 354-359. [all data]

Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 2006, 21, 1, 59-67, https://doi.org/10.1002/ffj.1502 . [all data]

Castel, Fernandez, et al., 2006, 2
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y . [all data]

Robledo and Arzuffi, 2004
Robledo, N.; Arzuffi, R., Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas, Rev. Latinoamericana Quim., 2004, 32, 1, 30-36. [all data]

Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References