Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-


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
16.4384.AStephenson and Malanowski, 1987Based on data from 369. to 531. K. See also Stull, 1947.; 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 530.65.870152864.561-42.58Stull, 1947Coefficents calculated by NIST from author's data.

Gas Chromatography

Go To: Top, Phase change data, 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, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5MS1565.Jalali-Heravi, Zekavat, et al., 200660. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min, 250. C @ 20. min
CapillaryBP-11531.Rajeswara Rao, Kaul, et al., 200530. m/0.32 mm/0.25 μm, 5. K/min, 245. C @ 10. min; Tstart: 60. C
CapillaryBP-11531.Rao, Kaul, et al., 200530. m/0.32 mm/0.25 μm, 5. K/min, 245. C @ 10. min; Tstart: 60. C
CapillaryBP-11531.Raina, Srivastava, et al., 200225. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C
CapillaryCross-Linked Methylsilicone1534.Rajeswara Rao, Kaul, et al., 200250. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 280. C
CapillaryBP-11534.Rajeswara Rao, 200225. m/0.5 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C
CapillaryBP-11534.Rao B.R.R., 200225. m/0.5 mm/0.25 μm, 5. K/min, 220. C @ 10. min; Tstart: 60. C
CapillaryBP-11532.Jain, Aggarwal, et al., 200125. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C
CapillaryHP-11529.Rajeswara Rao, 200125. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 220. C
CapillaryDB-51562.Adams, 200030. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryBP-11534.Rao, Kaul, et al., 2000N2, 5. K/min, 220. C @ 10. min; Column length: 25. m; Column diameter: 0.5 mm; Tstart: 60. C
CapillaryBP-11534.Rao, Sastry, et al., 200025. m/0.50 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C
CapillaryBP-11534.Kulkarni, Mallavarapu, et al., 1998N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 220. C
CapillaryMethyl Silicone1532.Mallavarapu, Rao, et al., 1998N2, 5. K/min; Column length: 25. m; Column diameter: 0.5 mm; Tstart: 60. C; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillarySPB-11535.Riu-Aumatell, Castellari, et al., 200430. m/0.25 mm/0.25 μm; Program: not specified
CapillaryHP-51564.Sibanda, Chigwada, et al., 200430. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 200C => 2C/min => 220C
CapillaryBP-11543.Raina, Srivastava, et al., 200325. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min)
CapillaryHP-51562.Shellie and Marriott, 200330. m/0.25 mm/0.25 μm, He; Program: not specified
CapillaryDB-51562.Adams, 199830. m/0.26 mm/0.25 μm; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M150.1904.ter Heide, 1968N2, Embacel; Column length: 2.5 m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-Wax1906.Gauvin, Lecomte, et al., 200450. m/0.2 mm/0.4 μm, He, 4. K/min, 230. C @ 30. min; Tstart: 60. C
CapillaryCarbowax 20M1907.Kulkarni, Mallavarapu, et al., 1998N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 200. C
CapillaryCarbowax 20M1889.Randriamiharisoa and Gaydou, 1987He, 2. K/min; Column length: 50. m; Column diameter: 0.3 mm; Tstart: 70. C; Tend: 210. C
CapillaryCarbowax 20M1833.Bernhard, Shibamoto, et al., 19833. K/min; Column length: 100. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1836.Bernhard, Shibamoto, et al., 19833. K/min; Column length: 100. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryDB-11559.Sonboli, Azizian, et al., 200760. m/0.25 mm/0.25 μm, N2, 5. K/min, 250. C @ 10. min; Tstart: 60. C
CapillaryDB-11534.Ramezani, Behravan, et al., 200630. m/0.25 mm/0.25 μm, He, 2.5 K/min; Tstart: 50. C; Tend: 265. C
CapillaryHP-5MS1555.Saroglou, Dorizas, et al., 200630. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C
CapillaryHP-5MS1570.Saroglou, Dorizas, et al., 200630. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C
CapillaryBP-11537.Raina, Kumar, et al., 200430. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; Tstart: 60. C
CapillaryHP-51565.Shellie and Marriott, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C
CapillaryDB-11536.9Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryHP-11540.Nath, Sarma, et al., 200224. m/0.32 mm/0.17 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryHP-51554.Couladis, Tsortanidou, et al., 200130. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 380. C
CapillaryHP-51562.Song, Sawamura, et al., 200030. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 230. C
CapillaryDB-11539.4Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11542.6Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1563.6Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
Capillary5 % Phenyl methyl siloxane1564.Sacchetti, Maietti, et al., 200530. m/0.32 mm/0.15 μm, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min)
CapillaryHP-51564.Isidorov, Krajewska, et al., 200130. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryRTX-11534.Dib, Djabou, et al., 201060. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C
CapillaryDB-51549.El-Massry, El-Ghorab, et al., 200930. m/0.25 mm/0.25 μm, Helium, 3. K/min, 220. C @ 40. min; Tstart: 35. C
CapillaryDB-11565.Pala-Paul, Brophy, et al., 200750. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 95. C; Tend: 240. C
CapillaryDB-11556.Sonboli, Kanani, et al., 200760. m/0.25 mm/0.25 μm, Nitrogen, 5. K/min, 250. C @ 10. min; Tstart: 60. C
CapillaryHP-5MS1562.Farah, Afifi, et al., 200630. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C
CapillaryFSOT-RSL-2001564.Jirovetz, Eller, et al., 200630. m/0.32 mm/0.25 μm, Hydrogen, 40. C @ 5. min, 6. K/min, 280. C @ 5. min
CapillaryNB-301523.Orav, Raal, et al., 200630. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C
CapillaryHP-51566.Pintore G., Chessa M., et al., 200630. m/0.25 mm/0.25 μm, He, 60. C @ 10. min, 5. K/min; Tend: 220. C
CapillaryDB-5 MS1544.Schirack, Drake, et al., 200630. m/0.25 mm/0.25 μm, 40. C @ 3. min, 8. K/min, 200. C @ 20. min
CapillaryDB-51563.Kalvandi, Sefidkon, et al., 200460. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min; Tend: 280. C
CapillaryDB-51558.Miyazawa, Fuhita, et al., 2004Helium, 2. K/min, 240. C @ 999. min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C
CapillaryDB-51558.Miyazawa, Fujita, et al., 2004Helium, 2. K/min, 240. C @ 999. min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C
CapillaryDB-11549.Palá-Paúl, Pérez-Alonso, et al., 200250. m/0.25 mm/0.25 μm, N2, 4. K/min; Tstart: 80. C; Tend: 225. C
CapillaryBP-11534.Gupta, Mallavarapu, et al., 200130. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillarySPB-11540.Vijayanand, Rao, et al., 200130. m/0.32 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C
CapillaryBP-11529.Rajeswara, Kaul, et al., 1996N2, 5. K/min; Column length: 25. m; Column diameter: 0.50 mm; Tstart: 60. C; Tend: 220. C
CapillaryDB-11531.Stashenko, Puertas, et al., 199660. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryDB-11544.Albano, Lima, et al., 201230. m/0.25 mm/0.25 μm, Hydrogen; Program: 45 0C 3 0C/min -> 175 0C 15 0C/min -> 300 0C (10 min)
CapillaryRTX-11530.Dib, Djabou, et al., 201060. m/0.22 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-5 MS1562.Sharififar, Mozaffarian, et al., 200730. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryCP Sil 8 CB1562.Judpentienë and Mockutë, 200450. m/0.32 mm/0.25 μm, He; Program: 60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min)
CapillarySE-301532.Vinogradov, 2004Program: not specified
CapillaryDB-11544.Baratta, Dorman, et al., 199830. m/0.25 mm/0.25 μm, He; Program: 45C => 3C/min => 175C => 15C/min => 240C (10min)

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryRTX-Wax1877.Dib, Djabou, et al., 201060. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C
CapillaryNB-20M1877.Orav, Raal, et al., 200630. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-Wax1888.Schirack, Drake, et al., 200630. m/0.25 mm/0.25 μm, 40. C @ 3. min, 8. K/min, 200. C @ 20. min
CapillaryCarbowax 20M1872.Babu and Kaul, 200560. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 10. K/min, 190. C @ 15. min
CapillaryCP-Wax 52CB1872.Chagonda, Makanda, et al., 200050. m/0.30 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 220. C
CapillaryDB-Wax1900.Tamura, Boonbumrung, et al., 2000Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax1890.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax1871.Stashenko, Puertas, et al., 199660. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 180. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1872.Vinogradov, 2004Program: not specified
CapillaryHP-Innowax1901.Baser, Demirci, et al., 200260. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C
CapillaryInnowax1901.Baser, Nuriddinov, et al., 200260. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C

References

Go To: Top, Phase change data, 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]

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]

Jalali-Heravi, Zekavat, et al., 2006
Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 2006, 1114, 1, 154-163, https://doi.org/10.1016/j.chroma.2006.02.034 . [all data]

Rajeswara Rao, Kaul, et al., 2005
Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Chemical profiles of primary and secondary essential oils of palmarosa (Cymbopogon martinii (Roxb.) Wats var. motia Burk.), Ind. Crops Prod., 2005, 21, 1, 121-127, https://doi.org/10.1016/j.indcrop.2004.02.002 . [all data]

Rao, Kaul, et al., 2005
Rao, B.R.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Chemical profiles of primary and secondary essential oils of palmarosa (Cymbopogon martinii (Roxb.) Wats var. motia Burk.), Ind. Crops Prod., 2005, 21, 1, 121-127, https://doi.org/10.1016/j.indcrop.2004.02.002 . [all data]

Raina, Srivastava, et al., 2002
Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 2002, 17, 2, 99-102, https://doi.org/10.1002/ffj.1053 . [all data]

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Rajeswara Rao, B.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Ind. Crops Prod., 2002, 16, 2, 133-144, https://doi.org/10.1016/S0926-6690(02)00038-9 . [all data]

Rao B.R.R., 2002
Rao B.R.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Industrial Crops and Products, 2002, 16, 2, 133-144, https://doi.org/10.1016/S0926-6690(02)00038-9 . [all data]

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Rajeswara Rao, B.R., Biomass and essential oil yields of rainfed palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.) supplied with different levels of organic manure and fertilizer nitrogen in semi-arid tropical climate, Ind. Crops Prod., 2001, 14, 3, 171-178, https://doi.org/10.1016/S0926-6690(01)00081-4 . [all data]

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Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 515-528, https://doi.org/10.1016/S0305-1978(99)00089-7 . [all data]

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Sibanda, S.; Chigwada, G.; Poole, M.; Gwebu, E.T.; Noletto, J.A.; Schmidt, J.M.; Rea, A.I.; Setzer, W.N., Composition and bioactivity of the leaf essential oil of Heteropyxis dehniae from Zimbabwe, J. Ethnopharmacol., 2004, 92, 1, 107-111, https://doi.org/10.1016/j.jep.2004.02.010 . [all data]

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Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S., Essential oil composition of Cymbopogon martinii from different places in India, Flavour Fragr. J., 2003, 18, 4, 312-315, https://doi.org/10.1002/ffj.1222 . [all data]

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Randriamiharisoa, R.P.; Gaydou, E.M., Composition of Palmarosa (Cymbopogon martinii) essential oil from Madagascar, J. Agric. Food Chem., 1987, 35, 1, 62-66, https://doi.org/10.1021/jf00073a015 . [all data]

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Sonboli, A.; Azizian, D.; Yousefzadi, M.; Kanani, M.R.; Mehrabian, A.R., Volatile constituents and antimicrobial activity of the essential oil of Tetrataenium lasiopetalum (Apiaceae) from Iran, Flavour Fragr. J., 2007, 22, 2, 119-122, https://doi.org/10.1002/ffj.1767 . [all data]

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Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087 . [all data]

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Notes

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