ChemSpider 2D Image | 1-Tetradecanol | C14H30O

1-Tetradecanol

  • Molecular FormulaC14H30O
  • Average mass214.387 Da
  • Monoisotopic mass214.229660 Da
  • ChemSpider ID7917

More details:



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

112-72-1 [RN]
1-Hydroxytetradecane
1-Tetradecanol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1-Tetradecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Tétradécanol [French] [ACD/IUPAC Name]
204-000-3 [EINECS]
Kalcohl 40 [Trade name]
Kalcohl 4098 [Trade name]
Myristic alcohol
Myristyl alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Adol 18 [DBID]
Conol 1495 [DBID]
185388_ALDRICH [DBID]
87158_FLUKA [DBID]
AI3-00943 [DBID]
AI3-19430 [DBID]
AIDS003249 [DBID]
AIDS-003249 [DBID]
Alfol 14 [DBID]
BRN 1742652 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19638
      IRRITANT Matrix Scientific 099033
      WARNING: Irritates skin and eyes Alfa Aesar A19638
  • Gas Chromatography
    • Retention Index (Kovats):

      1656 (estimated with error: 41) NIST Spectra mainlib_22632, replib_36332, replib_229367, replib_374906
      1664.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 112721; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1678.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 200 C; CAS no: 112721; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1669 (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: 112721; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 112721; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      1676 (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: 112721; 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
      1646 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1652 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1653 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1655 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1657 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1659 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1661 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1670 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 260 C; CAS no: 112721; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1675 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 112721; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Svatoz, A.; Kalinova, B.; Hoskovec, M.; Kindl, J.; Hovorka, O.; Hrdy, I., Identification of a new lepidopteran sex pheromone in picogram quantities using an antennal biodetector: (8E, 10Z)-tetradeca-8,10-dienal from Cameraria ohridella, Tetrahedron Lett., 40, 1999, 7011-7014., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 112721; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      1680 (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: 112721; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 112721; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      1673 (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(1min)=> 3C/min =>70C=>15C/min=>170C(8min)=> 5C/min =>250C; CAS no: 112721; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Radusiene, J.; Judzentiene, A.; Bernotiene, G., Essential oil composition and variability of Hypericum perforatum L. growing in Lithuania, Biochem. Syst. Ecol., 33, 2005, 113-124.) NIST Spectra nist ri
      1664 (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: 220 C; Start time: 2 min; CAS no: 112721; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Schwob, I.; Bessiere, J.-M.; Masotti, V.; Viano, J., Changes in essential oil composition in Saint John's wort (Hypericum perforatum L.) aerial parts during its phenological cycle, Biochem. Syst. Ecol., 32, 2004, 735-745.) NIST Spectra nist ri
      1658 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 190 C; CAS no: 112721; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromatron N-AW-HMDS; Data type: Kovats RI; Authors: Nedopekina, S.F.; Kovalev, B.G.; Kost, A.N., Use of Kovats indices for idetifying sex pheromones, Chem. Nat. Compd. (Engl. Transl.), , 1981, 376-380, In original 501-505.) NIST Spectra nist ri
      2137 (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: 112721; 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
      2161 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 112721; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      2164 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 112721; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      2165 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 112721; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 112721; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      2177 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 112721; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      2170 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.02 in; Column length: 15.24 m; Column type: Capillary; Start T: 130 C; CAS no: 112721; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Hedin, P.A.; Thopson, A.C.; Gueldner, R.C.; Minyard, J.P., Volatile constituents of the boll weevil, J. Insect. Physiol., 18, 1972, 79-86.) NIST Spectra nist ri
    • Retention Index (Lee):

      282.29 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 112721; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      283.9 (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: 1 min; CAS no: 112721; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      283.29 (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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 112721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1660 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112721; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Tan, C.H., Volatile constituents of the flowers of Clerodendron fragrans (Vent.) R. Br., Flavour Fragr. J., 20, 2005, 429-430.) NIST Spectra nist ri
      1677 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 160C=>10C/min => 220C (10min); CAS no: 112721; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min=>220C=>10C/min=>240C(5min); CAS no: 112721; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Verhe, R.; Sandra, P.; de Kimpe, N., Analysis of volatiles of malt whisky by solid-phase microextraction and stir bar sorptive extraction, J. Chromatogr. A, 985, 2003, 221-232., 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: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 112721; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Beck, P.O.; Bessiere, J.M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon, Flavour Fragr. J., 15, 2000, 182-185.) NIST Spectra nist ri
      1665 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 112721; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 112721; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri
      1668 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 20 K/min -> 135 0C (38 min) ^ 20 K/min -> 140 0C; CAS no: 112721; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.12 um; Data type: Normal alkane RI; Authors: Cork, A.; Agyen-Sampong, M.; Fannah, S.J.; Beevor, P.S.; Hall, D.R., Sex pheromone of female African white rice stem border, Maliarpha separatella (lepidoptera: pyralidae) from Sierra Leone: identification and field testing, J. Chem. Ecol., 17(6), 1991, 1205-1219., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 240 C; End time: 20 min; Start time: 8 min; CAS no: 112721; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 902, 2000, 389-404.) NIST Spectra nist ri
      1659 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 112721; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1663 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 112721; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.) NIST Spectra nist ri
      1653 (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: 4 K/min; Start T: 20 C; End T: 200 C; CAS no: 112721; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yaacob, K.B.; Abdullah, C.M.; Joulain, D., Essential Oil of Ruta graveolens L., J. Essent. Oil Res., 1, 1989, 203-207.) NIST Spectra nist ri
      1680 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 112721; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 112721; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890., 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: 112721; 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.) NIST Spectra nist ri
      1684 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 112721; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1670 (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: 10 K/min; Start T: 60 C; End T: 320 C; End time: 4 min; CAS no: 112721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Smelcerovic, A.; Spiteller, M.; Ligon, A.P.; Smelcerovic, Z.; Raabe, N., Essential oil composition of Hypericum L. species from Southeastern Serbia and their chemotaxonomy, Biochem. Syst. Ecol., 35, 2007, 99-113.) NIST Spectra nist ri
      1687 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 112721; Active phase: BPX5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Wenzel, S.C.; Muller, R.; Schulz, S., Biosinthesis and Identification of Volatiles Released by the Myxobacterium Stigmatella aurantiaca, ChemBioChem, 6, 2005, 2023-2033.) NIST Spectra nist ri
      1680.6 (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: 112721; 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
      1675 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C (2 min) ^ 4 K/min -> 140 0C ^ 5 K/min -> 220 0C ^ 20 K/min -> 280 0C (5 min); CAS no: 112721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalinova, B.; Svatos, A.; Kindl, J.; Hovorka, O.; Hrdy, I.; Kuldova, J.; Hoskovec, M., Sex pheromone of horse-chestnut leafminer Cameraria ohridella and its use in a pheromone-based monitoring system, J. Chem. Ecol., 29(2), 2003, 387-404.) NIST Spectra nist ri
      1676 (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(1min)=>3C/min=>70C=>15C/min=>170C(8min) => 5C/min =>250C; CAS no: 112721; Active phase: CP-Sil 8CB-MS; Data type: Normal alkane RI; Authors: Mockute, D.; Bernotiene, G.; Judzentiene, A., Volatile compounds of the aerial parts of wild St. John's wort (Hypericum perforatum L.) plants, Chemija, 14(3), 2003, 108-111., 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: 112721; 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.) NIST Spectra nist ri
      1673 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 112721; Active phase: DB-5; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Vahedi, M., Volatile constituents of Iranian Hypericum perforatum L., Proceedings of ICNP-2002 - Trabzon/Turkiye, , 2002, 342-344.) NIST Spectra nist ri
      1662 (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: 112721; 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
      1652 (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: 50 C; End T: 250 C; Start time: 5 min; CAS no: 112721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Reverchon, E.; Porta, G.D.; Gorgoglione, D., Supercritical CO2 extraction of volatile oil from rose concrete, Flavour Fragr. J., 12, 1997, 37-41.) NIST Spectra nist ri
      1678 (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: 6 K/min; Start T: 60 C; End T: 260 C; Start time: 2 min; CAS no: 112721; Active phase: SE-54; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bestmann, H.-J.; Classen, B.; Kobold, U.; Vostrowsky, O.; Klingauf, F.; Stein, U., Steam volatile constituents from leaves of Rhus typhina, Phytochemistry, 27(1), 1988, 85-90.) NIST Spectra nist ri
    • Retention Index (Linear):

      1675 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 112721; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591., 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: 40 C; End T: 300 C; Start time: 3 min; CAS no: 112721; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Heinrich, G.; Pfeifhofer, H.W.; Stabentheiner, E.; Sawidis, T., Glandular hairs of Sigesbeckia jorullensis Kunth (Asteraceae): morphology, histochemistry and composition of essential oil, Ann. Bot. Rome, 89, 2002, 459-469.) NIST Spectra nist ri
      1664 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 112721; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1661 (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: 4 K/min; Start T: 40 C; End T: 300 C; End time: 10 min; CAS no: 112721; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.13 um; Data type: Linear RI; Authors: Pfeifhofer, H.W., Composition of the essential oil of Pinus canariensis Sweet ex Sprengel, Flavour Fragr. J., 15, 2000, 266-270.) NIST Spectra nist ri
      1647 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 112721; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; Start time: 4 min; CAS no: 112721; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., A method for tentative identificatoin of unknown gas chromatographic peaks by retention index, J. Radioanal. Nucl. Chem., 160(2), 1992, 449-460., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112721; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1679 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 112721; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      1681.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 112721; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1674 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 112721; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      1686 (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: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 112721; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat J.S.; Wagner-Dobler I.; Schulz S., The chafer pheromone buibuilactone and ant pyrazines are also produced by marine bacteria, J. Chem. Ecol., 31, 2005, 925-947.) NIST Spectra nist ri
      1676 (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: 280 C; Start time: 5 min; CAS no: 112721; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665., 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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 112721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1672 (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: 50 C; End T: 280 C; Start time: 5 min; CAS no: 112721; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) NIST Spectra nist ri
      2152 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 112721; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      2200 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 112721; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 54, 2006, 3990-3996.) NIST Spectra nist ri
      2145 (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: 112721; 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
      2123 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 112721; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brunton, N.P.; Cronin, D.A.; Monahan, F.J., Volatile components associated with freshly cooked and oxidized off-flavours in turkey breast meat, Flavour Fragr. J., 17, 2002, 327-334.) NIST Spectra nist ri
      2174 (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: 70 C; End T: 230 C; End time: 20 min; CAS no: 112721; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Kim. M.-S.L.; Sawamura, M., Constituents of the essential oil of cnidium officinale Makino, a Korean medicinal plant, Flavour Fragr. J., 17, 2002, 49-53.) NIST Spectra nist ri
      2155 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 112721; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      2204 (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: 112721; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri
      2173 (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: 195 C; End time: 40 min; Start time: 5 min; CAS no: 112721; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 58(6), 1993, 1203-1207.) NIST Spectra nist ri
      2157 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; CAS no: 112721; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Peng, C.T., A method for tentative identificatoin of unknown gas chromatographic peaks by retention index, J. Radioanal. Nucl. Chem., 160(2), 1992, 449-460., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 112721; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; Start time: 4 min; CAS no: 112721; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      2131 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; Start time: 3 min; CAS no: 112721; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schwab, W.; Mahr, C.; Schreier, P., Studies on the enzymic hydrolysis of bound aroma components from Carica papaya fruit, J. Agric. Food Chem., 37(4), 1989, 1009-1012.) 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: 263.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.2±6.0 kJ/mol
Flash Point: 125.9±4.6 °C
Index of Refraction: 1.445
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30670.75
ACD/KOC (pH 5.5): 56647.59
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30670.75
ACD/KOC (pH 7.4): 56647.59
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 257.1±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) =  5.75
    Log Kow (Exper. database match) =  6.03
       Exper. Ref:  Burkhard,LP et al. (1985B)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    MP  (exp database):  39.5 deg C
    BP  (exp database):  289 deg C
    Subcooled liquid VP: 0.000272 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8449
       log Kow used: 6.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.191 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7571 mg/L
    Wat Sol (Exper. database match) =  0.19
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   3.08E-004  atm-m3/mole
   Exper Database: 1.60E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.711E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (exp database)
  Log Kaw used:  -2.184  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1837  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8783
   Biowin6 (MITI Non-Linear Model):   0.9499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9094
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 8.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  4.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.0032 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0205 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 2.443 (BCF = 277.4)
       log Kow used: 6.03 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00016 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      6.852  hours
    Half-Life from Model Lake :      197.5  hours   (8.23 days)

 Removal In Wastewater Treatment:
    Total removal:              92.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.614           12.2         1000       
   Water     7.08            360          1000       
   Soil      38.6            720          1000       
   Sediment  53.7            3.24e+003    0          
     Persistence Time: 897 hr




                    

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