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Condensed phase thermochemistry data

Go To: Top, Phase change data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Phase change data

Go To: Top, Condensed phase thermochemistry data, 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: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

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

Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, 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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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 Chemical Concepts
NIST MS number 163599

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Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, 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
CapillarySE-30120.1236.Tudor and Moldovan, 1999 
CapillarySE-30100.1236.2Tudor, 199740. m/0.35 mm/0.35 «mu»m

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 «mu»m, 50. C @ 3. min, 7. K/min, 250. C @ 10. min
CapillaryDB-51252.Adams, 200030. m/0.26 mm/0.25 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m; 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 «mu»m, 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 «mu»m, Helium, 3. K/min; Tstart: 60. C; Tend: 280. C
CapillaryDB-51258.Chaverri and Cicció, 200530. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m; 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 «mu»m, He, 2. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax1714.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 «mu»m, H2, 3. K/min; Tstart: 60. C; Tend: 220. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryInnowax FSC1737.Baser, Özek, et al., 200460. m/0.25 mm/0.25 «mu»m, 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 «mu»m, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryInnowax1737.Tunaher, Kirimer, et al., 200360. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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 «mu»m, He; Program: 60C(10min) => 4C/min => 200C(10min) => 1C/min => 240C

References

Go To: Top, Condensed phase thermochemistry data, 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.

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, Mass spectrum (electron ionization), Gas Chromatography, References