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Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δcliquid-5895.7kJ/molCcbRoth-Greifswald, 1911Heat of combustion corrected for pressure; Corresponding Δfliquid = -326. kJ/mol (simple calculation by NIST; no Washburn corrections)

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 by: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
56.9379.AStephenson and Malanowski, 1987Based on data from 364. to 507. K.

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30120.1236.Tudor and Moldovan, 1999 
CapillarySE-30100.1236.2Tudor, 199740. m/0.35 mm/0.35 μm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51253.El-Massry, El-Ghorab, et al., 200230. m/0.25 mm/0.5 μm, 50. C @ 3. min, 7. K/min, 250. C @ 10. min
CapillaryDB-51252.Adams, 200030. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 246. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1252.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryDB-11260.Muselli, Hoi, et al., 199930. m/0.25 mm/0.25 μm, 50. C @ 3. min, 3. K/min; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryBPX-51277.Cardeal, da Silva, et al., 200630. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)
Capillary5 % Phenyl methyl siloxane1258.Sacchetti, Maietti, et al., 200530. m/0.32 mm/0.15 μm, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min)

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-525.1252.Hemmateenejad, Jawadnia, et al., 2007 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1258.Vagionas, Graikou, et al., 200730. m/0.25 mm/0.25 μm, Helium, 3. K/min; Tstart: 60. C; Tend: 280. C
CapillaryDB-51258.Chaverri and Cicció, 200530. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryMethyl Silicone1252.Chalchat and Özcan, 2005He, 3. K/min; Column length: 60. m; Column diameter: 0.3 mm; Tstart: 50. C; Tend: 240. C
CapillaryHP-51238.Utsunomia, Kawata, et al., 200530. m/0.32 mm/0.25 μm, Helium, 4. K/min, 300. C @ 5. min; Tstart: 40. C
CapillaryDB-11226.Dabiri and Sefidkon, 2003He, 4. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 250. C
CapillaryHP-51255.Gallori, Flamini, et al., 200130. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C
CapillaryOV-1011235.Sugisawa, Yang, et al., 1989N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1262.Attia, Grissa, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (5 min) 6 0C -> 120 0C (5 min) 8 0C/min -> 300 0C
CapillarySE-521258.Tognolini, Barocelli, et al., 200630. m/0.32 mm/0.15 μm, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min)
CapillarySE-301250.Vinogradov, 2004Program: not specified
CapillaryOV-11208.Kökdil, 199850. m/0.32 mm/0.25 μm, He; Program: 1)50C(1min) => 4C/min => 180C => 2C/min => 250C(10min) 2)50C(1min) => 6C/min => 200C => 12C/min => 250C(5min)
CapillaryCP Sil 5 CB1227.Weyerstahl, Marschall, et al., 1998He; Column length: 25. m; Phase thickness: 0.39 μm; Program: not specified
CapillaryDB-51252.Isidorov, Zenkevich, et al., 1997Program: not specified
CapillaryPolydimethyl siloxanes1250.Zenkevich, 1997Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryInnowax1737.Suleimenov, Atazharova, et al., 2003He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryCarbowax 20M1710.Vernin, Lageot, et al., 200150. m/0.22 mm/0.25 μm, He, 2. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax1714.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryInnowax FSC1737.Baser, Özek, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryHP-Innowax FSC1737.Demirci, Paper, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryInnowax1737.Tunaher, Kirimer, et al., 200360. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C (20min)
CapillaryHP-Innowax1737.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
CapillaryInnowax1737.Özcan, Akgül, et al., 200160. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 200C(10min) => 1C/min => 240C

References

Go To: Top, Condensed phase thermochemistry data, 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.

Roth-Greifswald, 1911
Roth-Greifswald, W.A., XVIII. Hauptversammlung der Deutschen Bunsen-Gesellschaft fur angewandte physikalische Chemie, Z. Electrochem., 1911, 17, 789-840. [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]

Tudor and Moldovan, 1999
Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 1999, 848, 1-2, 215-227, https://doi.org/10.1016/S0021-9673(99)00412-4 . [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

El-Massry, El-Ghorab, et al., 2002
El-Massry, K.F.; El-Ghorab, A.H.; Farouk, A., Antioxidant activity and volatile components of Egyptian Artemisia judaica L., Food Chem., 2002, 79, 3, 331-336, https://doi.org/10.1016/S0308-8146(02)00164-4 . [all data]

Adams, 2000
Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 10, 975-989, https://doi.org/10.1016/S0305-1978(00)00022-3 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Muselli, Hoi, et al., 1999
Muselli, A.; Hoi, T.M.; Cu, L.D.; Moi, L.D.; Bessière, J.-M.; Bighelli, A.; Casanova, J., Composition of the essential oil of Acanthopanax trifoliatus (L.) Merr. (Araliacaea) from Vietnam, Flavour Fragr. J., 1999, 14, 1, 41-44, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<41::AID-FFJ781>3.0.CO;2-B . [all data]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031 . [all data]

Hemmateenejad, Jawadnia, et al., 2007
Hemmateenejad, B.; Jawadnia, K.; Elyasi, M., Quantitative structure - retention relationship for the Kovats retention indices of a large set of terpenes: a comdined data splitting-feature selection strategy, Anal. Chim. Acta, 2007, 592, 1, 72-81, https://doi.org/10.1016/j.aca.2007.04.009 . [all data]

Vagionas, Graikou, et al., 2007
Vagionas, K.; Graikou, K.; Ngassapa, O.; Runyoro, D.; Chinou, I., Composition and antimicrobial activity of the essential oils of three Satureja species growing in Tansania, Food Chem., 2007, 103, 2, 319-324, https://doi.org/10.1016/j.foodchem.2006.07.051 . [all data]

Chaverri and Cicció, 2005
Chaverri, C.; Cicció, J.F., Essential oil of trees of the genus Ocotea (Lauraceae) in Costa Rica. I. Ocotea brenesii, Rev. Biol. Trop., 2005, 53, 3-4, 431-436, https://doi.org/10.15517/rbt.v53i3-4.14611 . [all data]

Chalchat and Özcan, 2005
Chalchat, J.-C.; Özcan, M., Constituents of the essential oil of Sideritis erythantha Boiss. Heldr. Var. erythrantha, Gen. Appl. Plant Physiology, 2005, 31, 1-2, 65-70. [all data]

Utsunomia, Kawata, et al., 2005
Utsunomia, H.; Kawata, J.; Chanoki, W.; Shirakawa, N.; Miyazawa, M., Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc., J. Oleo Sci., 2005, 54, 11, 609-612, https://doi.org/10.5650/jos.54.609 . [all data]

Dabiri and Sefidkon, 2003
Dabiri, M.; Sefidkon, F., Chemical compositional of Nepeta crassifolia Boiss. Buhse oil from Iran, Flavour Fragr. J., 2003, 18, 3, 225-227, https://doi.org/10.1002/ffj.1199 . [all data]

Gallori, Flamini, et al., 2001
Gallori, S.; Flamini, G.; Bilia, A.R.; Morelli, I.; Landini, A.; Vincieri, F.F., Chemical composition of some traditional herbal drug preparations: essential oil and aromatic water of costmary (Balsamita suaveolens Pers.), J. Agric. Food Chem., 2001, 49, 12, 5907-5910, https://doi.org/10.1021/jf0107656 . [all data]

Sugisawa, Yang, et al., 1989
Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 1989, 53, 6, 1721-1723, https://doi.org/10.1271/bbb1961.53.1721 . [all data]

Attia, Grissa, et al., 2012
Attia, S.; Grissa, K.L.; Mailleux, A.C.; Heuskin, S.; Lognay, G.; Hance, T., Acaricidal activities of Santolina africana and Hertia cheirifolia essential oils against the two-spotted spider mite (Tetranychus urticae), Pest Management Sci., 2012, Postprint, 001-011. [all data]

Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020 . [all data]

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

Kökdil, 1998
Kökdil, G., Composition of the essential oil of Clinopodium vulgare L. ssp. arundanum (Boiss.) Nyman collected from two different localities in Turkey, Flavour Fragr. J., 1998, 13, 3, 170-172, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<170::AID-FFJ721>3.0.CO;2-H . [all data]

Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I . [all data]

Isidorov, Zenkevich, et al., 1997
Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 1997, 42, 627-634. [all data]

Zenkevich, 1997
Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 1997, 33, 1, 16-28. [all data]

Suleimenov, Atazharova, et al., 2003
Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385. [all data]

Vernin, Lageot, et al., 2001
Vernin, G.; Lageot, C.; Gaydou, E.M.; Parkanyi, C., Analysis of the essential oil of Lippia graveolens HBK from El Salvador, Flavour Fragr. J., 2001, 16, 3, 219-226, https://doi.org/10.1002/ffj.984 . [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]

Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 2004, 16, 4, 305-307, https://doi.org/10.1080/10412905.2004.9698728 . [all data]

Demirci, Paper, et al., 2004
Demirci, F.; Paper, D.H.; Franz, G.; Hüsnü Can Baser, K., Investigation of the origanum onites L. essential oil using the Chorioallantoic Membrane (CAM) assay, J. Agric. Food Chem., 2004, 52, 2, 251-254, https://doi.org/10.1021/jf034850k . [all data]

Tunaher, Kirimer, et al., 2003
Tunaher, Z.; Kirimer, N.; Baser, K.H.C., Wood essential oils of Juniperus foetidissima Willd., Holzforschung, 2003, 57, 140-144. [all data]

Baser, Demirci, et al., 2002
Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 2002, 17, 1, 41-45, https://doi.org/10.1002/ffj.1036 . [all data]

Özcan, Akgül, et al., 2001
Özcan, M.; Akgül, A.; Bascr, K.H.C.; Özck, T.; Tabanca, N., Essential oil composition of sea fennel (Crithmum maritimum) form Turkey, Nahrung/Food, 2001, 45, 5, 353-356, https://doi.org/10.1002/1521-3803(20011001)45:5<353::AID-FOOD353>3.0.CO;2-4 . [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References