ChemSpider 2D Image | ?-Terpineol | C10H18O

?-Terpineol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID10983

More details:






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

?-Terpineol
1-methyl-4-(propan-2-ylidene)cyclohexanol
209-584-3 [EINECS]
4-Isopropyliden-1-methylcyclohexanol [German] [ACD/IUPAC Name]
4-Isopropylidene-1-methylcyclohexanol [ACD/IUPAC Name]
4-Isopropylidène-1-méthylcyclohexanol [French] [ACD/IUPAC Name]
586-81-2 [RN]
Cyclohexanol, 1-methyl-4-(1-methylethylidene)- [ACD/Index Name]
γ-terpineol
γ-Terpineol
More...

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

5PH9U7XEWS [DBID]
83073_FLUKA [DBID]
C09902 [DBID]
CHEBI:300 [DBID]
UNII:5PH9U7XEWS [DBID]
UNII-5PH9U7XEWS [DBID]
ZINC00967799 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1191 (estimated with error: 41) NIST Spectra mainlib_104185
      1185 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 586812; Active phase: SE-30; Data type: Kovats RI; Authors: 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., 848, 1999, 215-227.) NIST Spectra nist ri
      1185.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 586812; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1183 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 586812; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1181 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 586812; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      1187 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 586812; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      1195 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 586812; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      1178 (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: 4.3 K/min; Start T: 60 C; End T: 285 C; CAS no: 586812; Active phase: PTE-5; Carrier gas: H2; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Gudzic, B.; Dordevic, S.; Palic, R.; Stojanovic, G., Essential oils of Hypericum olympicum L. and Hypericum perforatum L., Flavour Fragr. J., 16, 2001, 201-203.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1201 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 250 0C; CAS no: 586812; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rao, V.S.; Maia, J.L.; Oliveira, F.A.; Lemos, T.L.G.; Chaves, M.H.; Santos, F.A., Composition and antinociceptive activity of the essential oil from Protium heptaphyllum resin, Natural Product Communications, 2(12), 2007, 1199-1202.) NIST Spectra nist ri
      1161 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 586812; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 586812; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: 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.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 586812; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1170 (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: 4 K/min; Start T: 80 C; End T: 250 C; CAS no: 586812; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mahalwal, V.S.; Ali, M., Volatile constituents of Cymbopogon nardus (Linn.) rendle, Flavour Fragr. J., 18, 2003, 73-76.) NIST Spectra nist ri
      1177 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 586812; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Li, C.; Wu, H.; Yang, L.; ren, Y., Study of the composition of ginger oil from Laifeng, Flavour Fragr. Cosmetics, , 2002, 15-17.) NIST Spectra nist ri
      1178 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 5 0C/min -> 165 0C ^ 4 0C/min -> 230 0C; CAS no: 586812; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Li, C.; Wu, H.; Yang, L.; ren, Y., Study of the composition of ginger oil from Laifeng, Flavour Fragr. Cosmetics, , 2002, 15-17.) NIST Spectra nist ri
      1169 (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: 4 K/min; Start T: 80 C; End T: 225 C; CAS no: 586812; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Pala-Paul, R.; Sanz, J.; Conejero, Fco., Seasonal variation in chemical constituents of Santolina rosmarinifolia L. ssp. rosmarinifolia, Biochem. Syst. Ecol., 29, 2001, 663-672., 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: 4 K/min; Start T: 70 C; End T: 240 C; CAS no: 586812; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Ramos-Vazquez, P.; Gomez-Contreras, F.; Sanz, J., Essential oil of Santolina rosmarinifolia L. ssp. rosmarinifolia: first isolation of capillene, a diacetylene derivative, Flavour Fragr. J., 14, 1999, 131-134.) NIST Spectra nist ri
      1187 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 80 C; End T: 240 C; CAS no: 586812; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kosman, V.M.; Tkachenko, K.G., Some Features of Quantitative Analysis of Essential Oil's Components in High Performance Liquid Chromatography, Rastitelnye Resursy (Plant resources), 35(1), 1999, 128-137, In original 128-137.) NIST Spectra nist ri
      1146 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 35 m; Column type: Capillary; CAS no: 586812; Active phase: OV-1; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: De Pooter, H.L.; Schamp, N.M., The Essential Oil of Mentha X villosa nm. alopecuroides, Flavour Fragr. J., 2, 1987, 163-165.) NIST Spectra nist ri
      1160 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 586812; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
      1183 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 586812; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1220 (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: 240 C; Start time: 4 min; CAS no: 586812; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhannan, Y.; Shiqiong, L.; Quancai, P.; Chao, Z.; Zhengwen, Y., GC-MS analysis of the essential oil of Coral Ginger (Zingiber corallinum Hance) rhizome obtained by supercritical fluid extraction and steam distillation extraction, Chromatographia, 69(7/8), 2009, 785-790.) NIST Spectra nist ri
      1196 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) => 5C/min =>160C(1min) =>10C/min =>250C (5min); CAS no: 586812; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judzentiene, A.; Buzelyte, J., Chemical composition of essential oils of Artemisia vulgaris L. (mugwort) from North Lithuania, Chemija, 17(1), 2006, 12-15.) NIST Spectra nist ri
      1199 (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: 586812; 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: 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: 586812; 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
      1159 (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: 250 C; CAS no: 586812; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yadegarinia, D.; Gachkar, L.; Rezaei, M.B.; Taghizadeh, M.; Astaneh, S.A.; Rasooli, I., Biochemical activities of Iranian Mentha piperita L. and Myrtus communis L. essential oils, Phytochemistry, 67, 2006, 1249-1255.) NIST Spectra nist ri
      1197 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min)=>10C/min =>150C(15min) =>5C/min =>240C; CAS no: 586812; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bagci, E.; Baser, K.H.C., Study of the essential oils of Thymus haussknechtii Velen and Thymus kotschyanus Boiss. et Hohen var. kotschyanus (Lamiaceae) taxa from the eastern Anatolian region in Turkey, Flavour Fragr. J., 20, 2005, 199-202.) NIST Spectra nist ri
      1205 (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: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 5 min; CAS no: 586812; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Cornu, A.; Kondjoyan, N.; Martin, B.; Verdier-Metz, I.; Pradel, P.; Berdague, J.-L.; Coulon, J.-B., Terpene profiles in Cantal and Saint-Nectairetype cheese made from raw or pasteurised milk, J. Sci. Food Agric., 85, 2005, 2040-2046.) NIST Spectra nist ri
      1188 (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: 586812; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velickovic, A.S.; Ristic, M.S.; Velickovic, D.T.; Ilic, S.; Mitic, N.D., The possibilities of the application of some species of sage (Salvia L.) as auxiliaries in the treatment of some diseases, J. Serb. Chem. Soc., 68(6), 2003, 435-445.) NIST Spectra nist ri
      1189 (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: 586812; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velickovic, A.S.; Ristic, M.S.; Velickovic, D.T.; Ilic, S.; Mitic, N.D., The possibilities of the application of some species of sage (Salvia L.) as auxiliaries in the treatment of some diseases, J. Serb. Chem. Soc., 68(6), 2003, 435-445.) NIST Spectra nist ri
      1180 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 586812; Active phase: DB-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 42, 1997, 627-634, In original 627-634.) NIST Spectra nist ri
      1683 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 586812; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: 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., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1695 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 586812; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: 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., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1655 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 586812; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1713.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 220 C; CAS no: 586812; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vila, R.; Mundina, M.; Tomi, F.; Ciccio, J.F.; Gupta, M.P.; Iglesias, J.; Casanova, J.; Canoigueral, S., Constituents of the essential oils from Piper friedrichsthalii C.DC. and P. pseudolindenii C.DC. from Central America, Flavour Fragr. J., 18, 2003, 198-201.) NIST Spectra nist ri
      1684 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 10 min; CAS no: 586812; Active phase: HP-Innowax FSC; Carrier gas: He; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kirimer, N.; Duman, H., Composition of the essential oil of Micromeria dolichodontha P. H. Davis, Flavour Fragr. J., 12, 1997, 289-291.) NIST Spectra nist ri
    • Retention Index (Linear):

      1177 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 586812; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1199 (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: 586812; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: 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., 91, 2005, 621-632.) NIST Spectra nist ri
      1192 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 586812; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 18, 2003, 271-274.) NIST Spectra nist ri
      1683 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 586812; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: 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., 52, 2004, 5670-5676.) NIST Spectra nist ri
      1696 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 586812; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: 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., 52, 2004, 5124-5134.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 218.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.9±6.0 kJ/mol
Flash Point: 88.6±16.5 °C
Index of Refraction: 1.490
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.17
ACD/KOC (pH 5.5): 1311.32
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.17
ACD/KOC (pH 7.4): 1311.32
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 163.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0219  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.1
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-005  atm-m3/mole
   Group Method:   2.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -3.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.3719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2169
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 6.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  9.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  7.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9575 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.75
      Log Koc:  1.769 

 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 = 1.965 (BCF = 92.33)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      266.7  hours   (11.11 days)
    Half-Life from Model Lake :       3013  hours   (125.5 days)

 Removal In Wastewater Treatment:
    Total removal:              12.28  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00969         0.207        1000       
   Water     18.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement