ChemSpider 2D Image | Octadec-1-ene | C18H36

Octadec-1-ene

  • Molecular FormulaC18H36
  • Average mass252.478 Da
  • Monoisotopic mass252.281708 Da
  • ChemSpider ID7925

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Octadec-1-ene
112-88-9 [RN]
1-Octadecen [German] [ACD/IUPAC Name]
1-Octadecene [ACD/Index Name] [ACD/IUPAC Name]
1-Octadécène [French] [ACD/IUPAC Name]
204-012-9 [EINECS]
27070-58-2 [RN]
68855-60-7 [RN]
Cetyl ethylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00009003 [DBID] [MDL number]
442272_SUPELCO [DBID]
74738_FLUKA [DBID]
74740_FLUKA [DBID]
AI3-06521 [DBID]
NSC 66460 [DBID]
NSC66460 [DBID]
O806_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1801 (estimated with error: 39) NIST Spectra mainlib_229404, replib_27548, replib_152353
      1793 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 140 C; CAS no: 112889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 822, 1998, 233-251.) NIST Spectra nist ri
      1791 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 112889; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1799 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 112889; Active phase: CP Sil 5 CB; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1790 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P.; Morris, J.A.; Pandey, R.N.; Schwarzbach, A.E., Cryptic speciation between Juniperus deltoides and Juniperus oxycedrus (Cupressaceae) in the Mediterranean, Biochem. Syst. Ecol., 33, 2005, 771-787.) NIST Spectra nist ri
      1786.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 250 m; Column type: Capillary; Start T: 160 C; CAS no: 112889; Active phase: Apolane; Carrier gas: N2 or H2; Data type: Kovats RI; Authors: Sojak, L.; Krupcik, J.; Janak, J., Gas chromatography of all C15-C18 linear alkenes on capillary columns with very high resolution power, J. Chromatogr., 195, 1980, 43-64.) NIST Spectra nist ri
      1787.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 250 m; Column type: Capillary; Start T: 154 C; CAS no: 112889; Active phase: Apiezon L; Carrier gas: N2 or H2; Data type: Kovats RI; Authors: Sojak, L.; Krupcik, J.; Janak, J., Gas chromatography of all C15-C18 linear alkenes on capillary columns with very high resolution power, J. Chromatogr., 195, 1980, 43-64.) NIST Spectra nist ri
      1856 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 112889; Active phase: DB-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1862 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 112889; Active phase: CP-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1824 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 300 m; Column type: Capillary; Start T: 110 C; CAS no: 112889; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Krupcik, J.; Janak, J., Gas chromatography of all C15-C18 linear alkenes on capillary columns with very high resolution power, J. Chromatogr., 195, 1980, 43-64., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 112889; Active phase: PEG-20M; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1791 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M., Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations, J. Chromatogr. A, 1025, 2004, 51-56., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 300 C; CAS no: 112889; Active phase: Petrocol DH; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum & Coal, 48(1), 2006, 1-14.) NIST Spectra nist ri
      1788 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; CAS no: 112889; Active phase: BPX-5; Data type: Normal alkane RI; Authors: Diaz, A.; Kite, G.C., A comparison of the pollination ecology of Arum maculatum and A. italicum in England, Watsonia, 24, 2002, 171-181., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 200 C; CAS no: 112889; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; CAS no: 112889; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ramaroson-Raonizafinimanana, B.; Gaydou, E.M.; Bombarda, I., Hydrocarbons from three vanilla bean species: V. fragrans, V. madagascariensis, and V. tahitensis, J. Agric. Food Chem., 45, 1997, 2542-2545.) NIST Spectra nist ri
      1790 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 112889; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: 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, 78, 2006, 1419-1432., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 112889; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri
      1792 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 7 min; CAS no: 112889; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Duarte, M.C.T.; Figueira, G.M.; Sartoratto, A.; Rehder, V.L.G.; Delarmelina, C., Anti-Candida activity of Brazilian medicinal plants, J. Ethnopharmacol., 97, 2005, 305-311., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 270 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Palmeira, S.F., Jr.; Conserva, L.M.; Andrade, E.H.A.; Guilhon, G.M.S.P., Analysis by GC-MS of the hexane extract of the aerial parts of Aristolochia acutifolia Duchtr., Flavour Fragr. J., 16, 2001, 85-88., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 112889; Active phase: SE-54; Data type: Normal alkane RI; Authors: Scribe, P.; Ngoumbi-Nzouzi, J.-S.; Fuche, C.; Pepe, C.; Saliot, A., Biogeochemistry of organic matter in Lake Geneva: I. Particulate hydrocarbons as biogenic and anthropogenic molecular markers, Hydrobiologia, 207, 1990, 319-331., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 25 C; CAS no: 112889; Active phase: Apiezon L; Substrate: Chromosorb G-AW-DMCS; Data type: Normal alkane RI; Authors: Dahlmann, G.; Koser, H.J.K.; Oelert, H.H., Multiple korrelation von retentionsindizes, Chromatographia, 12(10), 1979, 665-671., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 112889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1800 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 112889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1793 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 1.5 0C/min -> 185 0C (1 min) ^ 9 0C/min -> 275 0C (2 min); CAS no: 112889; Active phase: Elite-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kapoor, I.; Singh, B.; Singh, G.; De Heluani, C.S.; De Lampasona, M.P.; Catalan, C.A.N., Chemistry and in vitro antioxidant activity of volatile oil and oleoresins of black pepper (Piper nigrum), J. Agric. Food Chem., 57(12), 2009, 5358-5364., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 112889; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velickovic, D.T.; Randjelovic, N.V.; Ristic, M.S.; Smelcerovic, A.A.; Velickovic, A.S., Chemical composition and antimicrobial action of the ethanol extracts of Salvia pratensis L., Salvia glutinosa L. and Salvia aethiopis L., J. Serb. Chem. Soc., 67(10), 2002, 639-646., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; End time: 5 min; CAS no: 112889; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: 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., 54(11), 2005, 609-612.) NIST Spectra nist ri
      1789 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) => 2C/min=> 250C (15min) =>10C/min =>270C; CAS no: 112889; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F.; Formisano, C., Chemical composition of the essential oil of Salvia microstegia Boiss. et Balansa growing wild in Lebanon, J. Chromatogr. A, 1108, 2006, 276-278.) NIST Spectra nist ri
      1793.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 112889; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1794 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M., The essential oil composition of Phlomis bruguieri Desf. from Iran, Flavour Fragr. J., 20, 2005, 344-346.) NIST Spectra nist ri
      1794.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 40 min; Start time: 3 min; CAS no: 112889; Active phase: CP Sil 8 CB; Data type: Normal alkane RI; Authors: Haider, N.; Karlsson, S., Loss of Chimassorb 944 from LDPE and identification of additive degradation products after exposure to water, air and compost, Polym. Degrad. Stab., 74, 2001, 103-112.) NIST Spectra nist ri
      1779 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (5 min) ^ 20 0C/min -> 60 0C (5 min) ^ 4 0C/min -> 250 0C (10 min); CAS no: 112889; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Madruga, M.S.; Arruda, S.G.B.; Narain, N.; Souza, J.G., Castration and slaughter age effects on panel assessment and aroma compounds of the "mestico" goat meat, Meat Sci., 56, 2000, 117-125.) NIST Spectra nist ri
      1792.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 280 C; CAS no: 112889; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, J.; Xu, H.; Shi, J.; Li, C.; Bao, C., Studies of the major degradation products of a higher alkyl polyacrylate using pyrolysis gas chromatography-mass spectrometry, Anal. Chim. Acta., 402, 1999, 311-318.) NIST Spectra nist ri
      1795 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C ^ 10 0C/min -> 200 0C (20 min) ^ 5 0C/min -> 230 0C (50 min); CAS no: 112889; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Timon, M.L.; Ventanas, J.; Martin, L.; Tejeda, J.F.; Garcia, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 46(12), 1998, 5143-5150.) NIST Spectra nist ri
    • Retention Index (Linear):

      1788 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 225 C; CAS no: 112889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 822, 1998, 233-251.) NIST Spectra nist ri
      1795 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 112889; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1793 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 112889; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 112889; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Sarkarzadeh, H.; Jamalian, A., Chemical composition of the essential oils of Anthemis altissima L. grown in Iran, Flavour Fragr. J., 19, 2004, 213-216., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 112889; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Demetzos, C.; Lazari, D.; Sokovic, M., Essential oil analysis and antimicrobial activity of eight Stachys species from Greece, Phytochemistry, 64, 2003, 743-752., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 112889; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri
      1794 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 75 C; End T: 210 C; End time: 1 min; Start time: 10 min; CAS no: 112889; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Ahmad, F.; bin Jantan, I., Chemical constituents of the essential oils of Goniothalamus uvariodes King, Flavour Fragr. J., 18, 2003, 128-130.) NIST Spectra nist ri
      1786 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 112889; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Short communication. Use of solid-phase micro-extraction as a sampling technique in the determination of volatiles emitted by flowers, isolated flower parts and pollen, J. Chromatogr. A, 998, 2003, 229-233.) NIST Spectra nist ri
      1792.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1792.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1793.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 112889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1823 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min => 70C =>4C/min => 150C => 10C/min => 250C; CAS no: 112889; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 51, 2003, 2011-2018.) NIST Spectra nist ri
      1848 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 112889; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 314.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.3±0.8 kJ/mol
Flash Point: 148.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.81
ACD/LogD (pH 5.5): 9.12
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2176621.25
ACD/LogD (pH 7.4): 9.12
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2176621.25
Polar Surface Area: 0 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 320.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  9.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00261  (Modified Grain method)
    MP  (exp database):  17.5 deg C
    BP  (exp database):  179 @ 15 mm Hg deg C
    VP  (exp database):  6.75E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001256
       log Kow used: 9.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.793e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E+001  atm-m3/mole
   Group Method:   3.38E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.904E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.04  (KowWin est)
  Log Kaw used:  2.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.7802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9395  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7212
   Biowin6 (MITI Non-Linear Model):   0.8562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6081
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3690
     BioHC Half-Life (days)     :  23.3874

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.009 Pa (6.75E-005 mm Hg)
  Log Koa (Koawin est  ): 6.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  6.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  4.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1346 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+005
      Log Koc:  5.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.509 (BCF = 3.226)
       log Kow used: 9.04 (estimated)

 Volatilization from Water:
    Henry LC:  10.7 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.622  hours
    Half-Life from Model Lake :      150.9  hours   (6.289 days)

 Removal In Wastewater Treatment:
    Total removal:              94.95  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    88.14  percent
    Total to Air:                6.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           4.4          1000       
   Water     3.75            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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