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Hexanoic acid, pentyl ester

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Phase change data

Go To: Top, 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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director

Quantity Value Units Method Reference Comment
Tboil498.KN/ARajyam and Murty, 1974Uncertainty assigned by TRC = 4. K
Tboil499.31KN/ABilterys and Gisseleire, 1935Uncertainty assigned by TRC = 0.3 K
Tboil497.KN/AGill and Dexter, 1934Uncertainty assigned by TRC = 2. K
Tboil484.15KN/ABrazrier and Gossleth, 1850Uncertainty assigned by TRC = 6. K
Quantity Value Units Method Reference Comment
Tfus226.2KN/AHoback, Parsons, et al., 1943Uncertainty assigned by TRC = 0.8 K
Tfus223.2KN/ABilterys and Gisseleire, 1935Uncertainty assigned by TRC = 0.5 K

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

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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

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, 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

View image of digitized spectrum (can be printed in landscape orientation).

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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-5154
NIST MS number 232528

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, 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
PackedSE-30150.1246.Ashes and Haken, 1974Celaton (62-72 mesh); Column length: 3.7 m
PackedSE-30100.1272.Chastrette, Heintz, et al., 1974N2, Chromosorb W AW (60-80 mesh); Column length: 3. m
PackedSE-30150.1268.Germaine and Haken, 1969Celite 560; Column length: 3.7 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11270.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11273.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11270.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11274.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11270.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11272.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySE-301246.Chretien and Dubois, 1978Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M100.1501.Chastrette, Heintz, et al., 1974Chromosorb WAW (60-80 mesh); Column length: 3. m

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

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Column type Active phase I Reference Comment
CapillaryVF-5MS1280.Carasek and Pawliszyn, 200630. m/0.25 mm/0.25 «mu»m, He; Program: 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C
CapillaryDB-51282.Beaulieu and Grimm, 200130. m/0.25 mm/0.25 «mu»m, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryHP-51287.Isidorov, Krajewska, et al., 200130. m/0.25 mm/0.25 «mu»m, He; Program: 50C => 6C/min => 100C => 4C/min => 280C

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

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1471.Chen, Kuo, et al., 1982He, 50. C @ 10. min, 1. K/min; Tend: 160. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1525.Mehinagic, Royer, et al., 200630. m/0.25 mm/0.5 «mu»m, He; Program: 40C => 5C/min => 60C(30min) => 5C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51286.Fraternale, Ricci, et al., 201130. m/0.25 mm/0.25 «mu»m, Helium, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-51287.Fan and Qian, 200630. m/0.32 mm/1. «mu»m, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min
CapillaryDB-51288.Fan and Qian, 2006, 230. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-51287.Fan and Qian, 200530. m/0.32 mm/0.25 «mu»m, N2, 40. C @ 2. min, 4. K/min, 250. C @ 5. min
CapillaryDB-5 MS1289.Gomez and Ledbetter, 1994Helium, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryBPX-51293.Ortiz, Echeverra, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min)
CapillaryDB-51282.Beaulieu and Lancaster, 200730. m/0.25 mm/0.25 «mu»m; Program: 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryVB-51282.Karlshøj, Nielsen, et al., 200760. m/0.25 mm/1. «mu»m, He; Program: 35C(1min) => 4C/min => 175C => 10C/min => 260C
CapillarySE-301246.Liu, Liang, et al., 2007Program: not specified
CapillarySE-301277.Vinogradov, 2004Program: not specified
CapillaryOV-1011279.Shibamoto, 1987Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1509.Fan and Qian, 2006, 230. m/0.32 mm/0.25 «mu»m, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-Wax1485.Fan and Qian, 200530. m/0.32 mm/0.25 «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryPEG-20M1505.Narain, Almeida, et al., 200450. m/0.20 mm/0.20 «mu»m, 40. C @ 5. min, 3. K/min, 180. C @ 30. min
CapillaryTC-Wax1510.Shuichi, Masazumi, et al., 199680. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C
CapillaryCarbowax 20M1500.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1502.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1500.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1502.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1501.Rowan, Hunt, et al., 200920. m/0.18 mm/0.18 «mu»m, Helium; Program: 35 0C (1 min) 2/9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min)
CapillaryCarbowax 20M1499.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1500.Shibamoto, 1987Program: not specified

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.

Rajyam and Murty, 1974
Rajyam, B.; Murty, C.R.K., Study of Dielectric Relaxation & Measurement of Dipole Moments of Esters Part IV. Amyl Esters, Indian J. Pure Appl. Phys., 1974, 12, 697-700. [all data]

Bilterys and Gisseleire, 1935
Bilterys, R.; Gisseleire, J., Investigations on the Congelation Temperature of Organic Compounds, Bull. Soc. Chim. Belg., 1935, 44, 567. [all data]

Gill and Dexter, 1934
Gill, A.H.; Dexter, F.P., Ind. Eng. Chem., 1934, 26, 881. [all data]

Brazrier and Gossleth, 1850
Brazrier, J.S.; Gossleth, G., Contributions Towards the History of Caproic and Oenanthylic Acids, J. Chem. Soc., 1850, 3, 210. [all data]

Hoback, Parsons, et al., 1943
Hoback, J.H.; Parsons, D.O.; Bartlett, J.F., Some esters of normal aliphatic alcohols and acids, J. Am. Chem. Soc., 1943, 65, 1606-7. [all data]

Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5 . [all data]

Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention, Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]

Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3 . [all data]

Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040 . [all data]

Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031 . [all data]

Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9 . [all data]

Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942 . [all data]

Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [all data]

Chen, Kuo, et al., 1982
Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M., Headspace components of passion fruit juice, J. Agric. Food Chem., 1982, 30, 6, 1211-1215, https://doi.org/10.1021/jf00114a052 . [all data]

Mehinagic, Royer, et al., 2006
Mehinagic, E.; Royer, G.; Symoneaux, R.; Jourjon, F.; Prost, C., Characterization of Odor-Active Volatiles in Apples: Influence of Cultivars and Maturity Stage, J. Agric. Food Chem., 2006, 54, 7, 2678-2687, https://doi.org/10.1021/jf052288n . [all data]

Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G., Volatile profile of red apple from Marche region (Italy), Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]

Fan and Qian, 2006
Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t . [all data]

Fan and Qian, 2006, 2
Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621 . [all data]

Fan and Qian, 2005
Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors, J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k . [all data]

Gomez and Ledbetter, 1994
Gomez, E.; Ledbetter, C.A., Comparative study of the aromatic profiles of two different plum species: Prunus salicina Lindl and Prunus simonii L., J. Sci. Food Agric., 1994, 65, 1, 111-115, https://doi.org/10.1002/jsfa.2740650116 . [all data]

Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I., Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples, J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576 . [all data]

Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A., Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe, J. Agric. Food Chem., 2007, 55, 23, 9503-9513, https://doi.org/10.1021/jf070282n . [all data]

Karlshøj, Nielsen, et al., 2007
Karlshøj, K.; Nielsen, P.V.; Larsen, T.O., Prediction of Penicillium expansum Spoilage and Patulin Concentration in Apples Used for Apple Juice Production by Electronic Nose Analysis, J. Agric. Food Chem., 2007, 55, 11, 4289-4298, https://doi.org/10.1021/jf070134x . [all data]

Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038 . [all data]

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

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]

Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009 . [all data]

Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]

Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid) in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]

Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023 . [all data]

Rowan, Hunt, et al., 2009
Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D., Profiling fruit volatiles in the progeny of a Royal Gala x Granny Smith apple (Malus x domestica) cross, J. Agr. Food Chem., 2009, 57, 17, 7953-7961, https://doi.org/10.1021/jf901678v . [all data]


Notes

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