Phenylethyl isovalerate c13h18o2 structure

Contents

• Retention Index (Linear):

• Experimental data
• Predicted – ACD/Labs
• Predicted – EPISuite
• Predicted – ChemAxon
• Predicted – Mcule

• Experimental Physico-chemical Properties

  • Experimental Boiling Point:

    263 °CFood and Agriculture Organization of the United Nations2-Phenylethyl isovalerate

    268 °C (Literature)LabNetworkLN00227137

    263 °CFooDBFDB013622

  • Experimental Flash Point:

    100 °CLabNetworkLN00227137

  • Experimental Refraction Index:

    1. 482-1. 487Food and Agriculture Organization of the United Nations2-Phenylethyl isovalerate

    20FooDBFDB013622

• Miscellaneous

  • Appearance:

    Colourless to slighty yellow liquid; fruity or rose-like odourFood and Agriculture Organization of the United Nations2-Phenylethyl isovalerate

• Gas Chromatography

  • Retention Index (Kovats):

    1493 (estimated with error: 47)NIST Spectramainlib_152550, replib_122454, replib_109582

    1491 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 140261; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Kovats RI; Authors: Asuming, W. A.; Beauchamp, P. S.; Descalzo, J. T.; Dev, B. C.; Dev, V.; Frost, S.; Ma, C. W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.)NIST Spectranist ri

    1490 (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: 140261; Active phase: SE-54; Phase thickness: 0. 25 um; Data type: Kovats RI; Authors: Adams, R. P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 529-543.)NIST Spectranist ri

    1955 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 140261; Active phase: Supelcowax-10; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K. C.; Teng, Y. E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 6, 1994, 453-458.)NIST Spectranist ri

    1961 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 140261; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic–mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.)NIST Spectranist ri

  • Retention Index (Normal Alkane):

    1468 (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: 140261; 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., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 140261; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Audino, P. G.; Alzogaray, R. A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley’s glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.)NIST Spectranist ri

    1486. 3 (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: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 140261; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0. 4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.)NIST Spectranist ri

    1474 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 140261; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B. A., Production, composition, properties and application of essential oils, 2004.)NIST Spectranist ri

    1508 (Program type: Complex; Column… (show more)class: Standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =; 5C/min =; 180C=; 15C/min =; 240C(15min); CAS no: 140261; Active phase: HP-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Nogueira, J. M. F.; Romano, A., Essential oils from micropropagated plants of Lavandula viridis, Phytochem. Anal., 13, 2002, 4-7.)NIST Spectranist ri

    1459 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 140261; Active phase: OV-101; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Camciuc, M.; Bessiere, J. M.; Vilarem, G.; Gaset, A., Volatile components in okra seed coat, Phytochemistry, 48(2), 1998, 311-315.)NIST Spectranist ri

    1457 (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: 50 C; End T: 290 C; CAS no: 140261; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H. J.; Hendriks, H.; Smit, H. F.; Wikstrom, H. V.; Scheffer, J. J. C., Composition of the essential oil from roots and rhizomes of Valeriana wallichii DC, Flavour Fragr. J., 12, 1997, 123-131.)NIST Spectranist ri

    1465 (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: 140261; 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 Spectranist ri

    1487 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 25 m; Column type: Capillary; CAS no: 140261; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0. 52 um; Data type: Normal alkane RI; Authors: Pavlovic, M.; Petrovic, S.; Ristic, M.; Maksimovic, Z.; Kovacevic, N., Essential oil of filipendula hexapetala, Chem. Natural Compounds, 43(2), 2007, 228-229.)NIST Spectranist ri

    1490 (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: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 140261; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0. 52 um; Data type: Normal alkane RI; Authors: Pavlovic, M.; Petrovic, S.; Ristic, M.; Maksimovic, Z.; Kovacevic, N., Essential oil of filipendula hexapetala, Chem. Natural Compounds, 43(2), 2007, 228-229.)NIST Spectranist ri

    1494. 7 (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: 140261; 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 Spectranist ri

    1499 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 140261; Active phase: HP-5MS; Data type: Normal alkane RI; Authors: Petrakis, P. V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 69, 2005, 303-322.)NIST Spectranist ri

    1488 (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 =; 2C/min =; 60C =; 4C/min =; 260C; CAS no: 140261; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Maia, J. G. S.; Andrade, E. H. A.; Zoghbi, M. G. B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 85, 2004, 195-197.)NIST Spectranist ri

    1495 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column type: Capillary; CAS no: 140261; Active phase: DB-5; Data type: Normal alkane RI; Authors: Petrakis, P. V.; Tsitsimpikou, C.; Tzakou, O.; Couladis, M.; Vagias, C.; Roussis, V., Needle volatiles from five Pinus species growing in Greece, Flavour Fragr. J., 16, 2001, 249-252.)NIST Spectranist ri

    1482 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 K/min -; 200 0C ^ 8 K/min -; 280 0C; CAS no: 140261; Active phase: HP-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Usubillaga, A.; Aparicio, R.; Romero, M.; Rojas, L. B.; Khouri, N., Volatile constituents from the leaves of four Libanothamus species from the Venezuelan Andes, Flavour Fragr. J., 16, 2001, 209-211.)NIST Spectranist ri

    1983 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 140261; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0. 32 um; Data type: Normal alkane RI; Authors: Audino, P. G.; Alzogaray, R. A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley’s glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.)NIST Spectranist ri

    1980 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 140261; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.)NIST Spectranist ri

    1955 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 140261; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Wong, K. C.; Lai, F. Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66., Program type: Ramp; Column cl… (show more)ass: Standard polar; Column type: Capillary; CAS no: 140261; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B. A., Production, composition, properties and application of essential oils, 2004.)NIST Spectranist ri

    1992 (Program type: Complex; Column… (show more)class: Standard polar; Column diameter: 0. 25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 140261; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Baser, K. H. C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200.)NIST Spectranist ri

    1986 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 140261; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.)NIST Spectranist ri

    1927 (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: 60 C; End T: 180 C; Start time: 4 min; CAS no: 140261; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kawakami, M.; Ganguly, S. N.; Banerjee, J.; Kobayashi, A., Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma, J. Agric. Food Chem., 43, 1995, 200-207.)NIST Spectranist ri

  • Retention Index (Linear):

    1463 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 140261; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 140261; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487.)NIST Spectranist ri

    1448 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 140261; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Dob T.; Berramdane T.; Chelghoum C., Analysis of essential oil from the needles of Pinus pinaster growing in Algeria, Chem. Nat. Compd. (Engl. Transl.), 41(5), 2005, 545-548.)NIST Spectranist ri

    1466 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 140261; Active phase: BP-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Rezzi, S.; Bighelli, A.; Mouillot, D.; Casanova, J., Composition and chemical variability of the needle essential oil of Pinus nigra subsp. laricio from corsica, Flavour Fragr. J., 16, 2001, 379-383.)NIST Spectranist ri

    1469 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 295 C; CAS no: 140261; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Montanarella, L.; Bos, R.; Fischer, F. C., The Essential Oil in Lamina and Petiole of Heracleum dissectum Leaves, Planta Medica, , 1986, 332-334.)NIST Spectranist ri

    1488 (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: 140261; 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 Spectranist ri

    1489 (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: 140261; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Pino, J. A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35., 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: 140261; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Grujic-Jovanovic, S.; Skaltsa, H. D.; Marin, P.; Sokovic, M., Composition and antibacterial activity of the essential oil of six Stachys species from Serbia, Flavour Fragr. J., 19, 2004, 139-144.)NIST Spectranist ri

    1491 (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: 140261; Active phase: HP-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Macchioni, F.; Cioni, P. L.; Flamini, G.; Morelli, I.; Maccioni, S.; Ansaldi, M., Chemical composition of essential oils from needles, branches and cones of Pinus pinea, P. halepensis, P. pinaster and P. nigra from central Italy, Flavour Fragr. J., 18, 2003, 139-143.)NIST Spectranist ri

    1490 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min=> 100C=> 4C/min=> 280C; CAS no: 140261; Active phase: HP-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Isidorov, V. A.; Krajewska, U.; Dubis, E. N.; Jdanova, M. A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136., 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: 140261; Active phase: HP-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Macchioni, F.; Cioni, P. L.; Flamini, G.; Morelli, I.; Maccioni, S.; Ansaldi, M., Chemical composition of essential oils from needles, branches and cones of Pinus pinea, P. halepensis, P. pinaster and P. nigra from central Italy, Flavour Fragr. J., 18, 2003, 139-143.)NIST Spectranist ri

    1954 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 140261; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487.)NIST Spectranist ri

    1964 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 140261; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.)NIST Spectranist ri

    1980 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 140261; Active phase: BP-20; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Rezzi, S.; Bighelli, A.; Mouillot, D.; Casanova, J., Composition and chemical variability of the needle essential oil of Pinus nigra subsp. laricio from corsica, Flavour Fragr. J., 16, 2001, 379-383.)NIST Spectranist ri

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

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. 97Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 275. 55 (Adapted Stein & Brown method)Melting Pt (deg C): 24. 45 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0068 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 16. 47log Kow used: 3. 97 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 13. 742 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 4. 40E-005 atm-m3/moleGroup Method: 1. 12E-005 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 121E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 3. 97 (KowWin est)Log Kaw used: -2. 745 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 6. 715Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 1. 0063Biowin2 (Non-Linear Model) : 0. 9986Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 8307 (weeks )Biowin4 (Primary Survey Model) : 3. 7154 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 4765Biowin6 (MITI Non-Linear Model): 0. 5722Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 3542Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 0. 944 Pa (0. 00708 mm Hg)Log Koa (Koawin est ): 6. 715Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 18E-006 Octanol/air (Koa) model: 1. 27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 000115 Mackay model : 0. 000254 Octanol/air (Koa) model: 0. 000102 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10. 9089 E-12 cm3/molecule-secHalf-Life = 0. 980 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 11. 766 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 000184 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1359Log Koc: 3. 133 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Total Kb for pH > 8 at 25 deg C : 2. 078E-002 L/mol-secKb Half-Life at pH 8: 1. 057 years Kb Half-Life at pH 7: 10. 570 years Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 2. 358 (BCF = 228. 2)log Kow used: 3. 97 (estimated)Volatilization from Water: Henry LC: 1. 12E-005 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 76. 55 hours (3. 189 days)Half-Life from Model Lake : 955. 5 hours (39. 81 days)Removal In Wastewater Treatment: Total removal: 29. 08 percentTotal biodegradation: 0. 31 percentTotal sludge adsorption: 28. 33 percentTotal to Air: 0. 44 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 1. 79 23. 5 1000 Water 23. 1 360 1000 Soil 72. 4 720 1000 Sediment 2. 75 3. 24e+003 0 Persistence Time: 479 hr 

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