Pentanoic acid, butyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChIKey: OKJADYKTJJGKDX-UHFFFAOYSA-N
- CAS Registry Number: 591-68-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Valeric acid, butyl ester; Butyl pentanoate; Butyl valerate; Butyl valerianate; n-Butyl pentanoate; n-Butyl pentenoate
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Condensed phase thermochemistry data
Go To: Top, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -146.6 ± 0.4 | kcal/mol | Ccb | Schjanberg, 1937 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1314.70 ± 0.40 | kcal/mol | Ccb | Schjanberg, 1937 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1313. ± 1. kcal/mol; Corresponding ΔfHºliquid = -146.60 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, 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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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 | V.Zaikin,Topchiev Inst.Petrochem.Synth.,Moscow |
NIST MS number | 281752 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 80. | 1076. | Komárek, Hornová, et al., 1983 | Column length: 15. m; Column diameter: 0.22 mm |
Packed | SE-30 | 150. | 1063. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
Packed | SE-30 | 100. | 1075. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | SE-30 | 150. | 1074. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 1063. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 100. | 1310. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-52 | 1098. | de Pooter, Montens, et al., 1983 | He, 1. K/min; Column length: 150. m; Column diameter: 0.6 mm; Tstart: 10. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1063. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 1063. | Chen and Feng, 2007 | Program: not specified |
Capillary | SE-30 | 1063. | Liu, Liang, et al., 2007 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1296. | Fan and Qian, 2005 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
Capillary | DB-Wax | 1306. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | Supelcowax-10 | 1314. | Ha and Lindsay, 1989 | 60. m/0.32 mm/0.25 μm, He, 50. C @ 15. min, 2. K/min; Tend: 230. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1336. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, 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.
Schjanberg, 1937
Schjanberg, E.,
Die verbrennungswarmen und die refraktionsdaten einiger pentensaureeste,
Z. Phys. Chem., 1937, 178, 274-281. [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]
Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101,
J. Chromatogr., 1983, 281, 299-303, https://doi.org/10.1016/S0021-9673(01)87889-4
. [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]
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]
de Pooter, Montens, et al., 1983
de Pooter, H.L.; Montens, J.P.; Willaert, G.A.; Dirinck, P.J.; Schamp, N.M.,
Treatment of golden delicious apples with aldehydes and carboxylic acids: effect on the headspace composition,
J. Agric. Food Chem., 1983, 31, 4, 813-818, https://doi.org/10.1021/jf00118a034
. [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]
Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [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]
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]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [all data]
Ha and Lindsay, 1989
Ha, J.K.; Lindsay, R.C.,
Mass spectra of butyl esters of volatile branched-chain and other fatty acids occurring in milkfat and meat lipids,
J. Food Comp. Anal., 1989, 2, 2, 118-131, https://doi.org/10.1016/0889-1575(89)90072-0
. [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, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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