Decanoic acid, propyl ester

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

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
14.9384.AStephenson and Malanowski, 1987Based on data from 369. to 459. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
370.0 to 458.85.739912885.486-23.065Bonhorst, Althouse, et al., 1948Coefficents calculated by NIST from author's data.

Mass spectrum (electron ionization)

Go To: Top, Phase change 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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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 Japan AIST/NIMC Database- Spectrum MS-NW- 813
NIST MS number 229582

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Gas Chromatography

Go To: Top, Phase change 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

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101200.1473.Komárek, Hornová, et al., 1983Column length: 15. m; Column diameter: 0.22 mm

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

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Column type Active phase I Reference Comment
CapillarySPB-51489.Engel and Ratel, 200760. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. 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
CapillaryHP-5MS1494.Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
CapillaryHP-51493.Isidorov, Krajewska, et al., 200130. m/0.25 mm/0.25 μm, 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
CapillaryZB-Wax1720.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1725.Ferrari, Lablanquie, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C
CapillaryCP-Wax 52CB1722.Verzera, Ziino, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryUltra-11472.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups1489.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1491.Robinson, Adams, et al., 2012Program: not specified
CapillaryHP-51487.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; 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)
CapillaryHP-51493.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: not specified
CapillarySE-301476.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1720.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min
CapillaryDB-Wax1743.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1726.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryCarbowax 20M1697.Vinogradov, 2004Program: not specified
CapillaryDB-Wax1729.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Phase change 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.

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]

Bonhorst, Althouse, et al., 1948
Bonhorst, Carl W.; Althouse, Paul M.; Triebold, Howard O., Esters of Naturally Occurring Fatty Acids - Physical Properties of Methyl, Propyl, and Isopropyl Esters of C 6 to C 18 Saturated Fatty Acids, Ind. Eng. Chem., 1948, 40, 12, 2379-2384, https://doi.org/10.1021/ie50468a031 . [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]

Engel and Ratel, 2007
Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]

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]

Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d . [all data]

Verzera, Ziino, et al., 2004
Verzera, A.; Ziino, M.; Condurso, C.; Romeo, V.; Zappala, M., Solid-phase microextraction and gas chromatography-mass spectrometry for rapid characterisation of semi-hard cheeses, Anal. Bioanal. Chem., 2004, 380, 7-8, 930-936, https://doi.org/10.1007/s00216-004-2879-4 . [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]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [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]

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, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References