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Pentanoic acid, 4-oxo-, ethyl ester


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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil479.0KN/AWeast and Grasselli, 1989BS

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
366.70.024Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
58.3335.AStephenson and Malanowski, 1987Based on data from 320. - 480. K. See also Stull, 1947.; AC
51.6420.N/ASchuette and Cowley, 1931AC

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
320.4 - 479.44.997972165.008-45.466Stull, 1947Coefficents calculated by NIST from author's data.

IR Spectrum

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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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

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

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin WYANDOTTE CHEMICALS CORP.
Source reference COBLENTZ NO. 6299
Date Not specified, most likely prior to 1970
Name(s) ethyl 4-oxopentanoate
State LIQUID (NEAT)
Instrument BAIRD (PRISM)
Instrument parameters NaCl PRISM
Path length 0.005 CM
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY
Boiling point 84-85 C AT 9 mmHg

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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.
NIST MS number 4138

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

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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

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

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Column type Active phase I Reference Comment
CapillaryZB-Wax1607.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 «mu»m, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min
CapillaryDB-Wax1610.Shu and Lawrence, 199530. m/0.32 mm/0.25 «mu»m, 6. K/min; Tstart: 50. C; Tend: 190. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11023.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 «mu»m, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11024.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 «mu»m, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-51070.Georgilopoulos and Gallois, 198830. m/0.35 mm/1.0 «mu»m, Hydrogen, 2. K/min; Tstart: 45. C; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryHP-51020.Zhao, Li, et al., 200830. m/0.25 mm/0.25 «mu»m; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min)
CapillarySE-301029.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1607.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min
CapillaryCarbowax 20M1600.Buttery, Ling, et al., 198350. C @ 30. min, 1. K/min, 170. C @ 60. min; Column length: 150. m; Column diameter: 0.64 mm

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1607.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax1614.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax1607.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax1602.Tian, Zhang, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min)
CapillaryCarbowax 20M1567.Vinogradov, 2004Program: not specified
CapillaryNukol1601.López and Dufour, 2001N2; Column length: 25. m; Column diameter: 0.25 mm; Program: 45C(5min) => 20C/min => 100C(1min) => 3C/min => 190C(40min)

References

Go To: Top, Phase change 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.

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]

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

Schuette and Cowley, 1931
Schuette, H.A.; Cowley, Milford A., LEVULINIC ACID. II. THE VAPOR PRESSURES OF ITS ALKYL ESTERS (C 1 --C 6, J. Am. Chem. Soc., 1931, 53, 9, 3485-3489, https://doi.org/10.1021/ja01360a039 . [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Shu and Lawrence, 1995
Shu, C.-K.; Lawrence, B.M., Formation of 4-alkoxy-«gamma»-valerolactones from levulinic acid and alcohols during storage at room temperature, J. Agric. Food Chem., 1995, 43, 3, 782-784, https://doi.org/10.1021/jf00051a041 . [all data]

Flath, Matsumoto, et al., 1989
Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 1989, 37, 3, 814-819, https://doi.org/10.1021/jf00087a053 . [all data]

Georgilopoulos and Gallois, 1988
Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 1988, 28, 2, 141-148, https://doi.org/10.1016/0308-8146(88)90143-4 . [all data]

Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0 . [all data]

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

Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x . [all data]

Buttery, Ling, et al., 1983
Buttery, R.G.; Ling, L.C.; Teranishi, R.; Mon, T.R., Insect attractants: volatiles of hydrolizyed protein insect baits, J. Agric. Food Chem., 1983, 31, 4, 689-692, https://doi.org/10.1021/jf00118a003 . [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]

Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [all data]

López and Dufour, 2001
López, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 2001, 782, 62-72. [all data]


Notes

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