ChemSpider 2D Image | (±)-1-phenylethanol | C8H10O

(±)-1-phenylethanol

  • Molecular FormulaC8H10O
  • Average mass122.164 Da
  • Monoisotopic mass122.073166 Da
  • ChemSpider ID7131

More details:






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

(±)-1-phenylethanol
(rac)-phenylethanol
1-Phenyl ethan-1-ol
1-phenyl ethanol
1-Phenylethanol [ACD/IUPAC Name]
1-Phenylethanol [German] [ACD/IUPAC Name]
1-PHENYL-ETHANOL
1-Phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-methyl-
Benzenemethanol, α-methyl- [ACD/Index Name]
More...

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

09449_FLUKA [DBID]
77850_FLUKA [DBID]
AI3-02936 [DBID]
AIDS017540 [DBID]
AIDS-017540 [DBID]
C07112 [DBID]
CCRIS 2367 [DBID]
CHEBI:669 [DBID]
FEMA No. 2685 [DBID]
FEMA Number 2685 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      colourless to pale yellow liquid or white solid with a mild floral odour Food and Agriculture Organization of the United Nations 1-Phenylethanol
    • Stability:

      Stable. Combustible. Incompatible with strong acids, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 400 mg kg-1, SKN-RBT LD50 2500 mg kg-1, SCU-MUS LD50 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-37/38-41 Alfa Aesar A13837
      23-26-36/37/39-60 Alfa Aesar A13837
      26-36/37/39 Alfa Aesar A13837
      6.1 Alfa Aesar A13837
      Danger Alfa Aesar A13837
      Danger Biosynth W-100061
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A13837
      GHS05; GHS07 Biosynth W-100061
      H302; H315; H318 Biosynth W-100061
      H318-H302-H335-H315 Alfa Aesar A13837
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13837
      P280; P305+P351+P338 Biosynth W-100061
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1055 (estimated with error: 41) NIST Spectra mainlib_291397, mainlib_164176, mainlib_230953, replib_334218, replib_164177, replib_227899, replib_230979, replib_161581
      1035 (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: 60 C; CAS no: 98851; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1037 (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: 80 C; CAS no: 98851; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1038 (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: 100 C; CAS no: 98851; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1042 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 98851; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., 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: 98851; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1780 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1785 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1796 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1812 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1813 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1817 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1764 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 98851; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1765 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 98851; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1051 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 98851; 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
      1045.1 (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: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 98851; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1042 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 98851; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      1036 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 98851; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      1005 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 98851; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      1015 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 98851; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      1057 (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: 98851; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M., Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations, J. Chromatogr. A, 1025, 2004, 51-56.) NIST Spectra nist ri
      1072 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50C (3min) => 4C/min =>200C =>8C/min=>240C (5min) =>50C/min =>290C(5min); CAS no: 98851; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, D.-S.; Kim, N.-S., Identification of fragrances from chestnut blossom by gas chromatography-ion trap mass spectrometry, Bull. Korean Chem. Soc., 23(11), 2002, 1647-1650.) NIST Spectra nist ri
      1827 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 98851; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1805 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 98851; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1822 (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: 70 C; End T: 220 C; End time: 5 min; Start time: 4 min; CAS no: 98851; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rawat, R.; Gulati, A.; Babu, G.D.K.; Acharya, R.; Kaul, V.K.; Singh, B., Characterization of volatile components of Kangra orthodox black tea by gas chromatography-mass spectrometry, Food Chem., 105, 2007, 229-235.) NIST Spectra nist ri
      1782 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 98851; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri
      1765 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 98851; 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
      1821 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 98851; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri
      1795 (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: 50 C; End T: 220 C; Start time: 3 min; CAS no: 98851; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weckerle, B.; Bastl-Borrmann, R.; Richling, E.; Hor, K.; Ruff, C.; Schreier, P., Cactus pear (Opuntia ficus indica) flavour constituents - chiral evaluation (MDGC-MS) and isotope ratio (HRGC-IRMS) analysis, Flavour Fragr. J., 16, 2001, 360-363.) NIST Spectra nist ri
      1816 (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: 80 C; End T: 240 C; Start time: 5 min; CAS no: 98851; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
      1760 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 30 min; CAS no: 98851; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Kamm, J.A.; Ling, L.C., Volatile components of red clover leaves, flowers, and seed pods: possible insect attractants, J. Agric. Food Chem., 32, 1984, 254-256.) NIST Spectra nist ri
    • Retention Index (Linear):

      1043 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>10C/min =>45C (5min) =>5C/min => 250C (10min); CAS no: 98851; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 94, 2003, 192-211.) NIST Spectra nist ri
      1027.7 (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: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 98851; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1033.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 98851; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1035 (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: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 98851; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Coen, M.; Engel, R.; Nahrstedt, A., Chavicol .beta.-D-glucoside, a phenylpropanoid heteroside, benzyl-.beta.-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 40(1), 1995, 149-155.) NIST Spectra nist ri
      1032 (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: 4 K/min; Start T: 50 C; End T: 240 C; CAS no: 98851; Active phase: SE-30; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N.; Vitt, S.V., Pyrazines formed in model glycerin-water systems, Russ. Chem. Bull. (Engl. Transl.), 40(9), 1991, 1742-1748, In original 1972-1979.) NIST Spectra nist ri
      1029 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 98851; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1050 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 98851; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1061 (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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 98851; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76.) NIST Spectra nist ri
      1820 (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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 98851; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., 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: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 98851; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 98851; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 221, 2005, 19-29.) NIST Spectra nist ri
      1782 (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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 98851; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005., 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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 98851; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 33(15), 2001, 18-21.) NIST Spectra nist ri
      1785 (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: 210 C; End time: 40 min; CAS no: 98851; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chyau, C.-C.; Ko, P.-T.; Chang, C.-H.; Mau, J.-L., Free and glycosidically bound aroma compounds in lychee (Litchi chinensis Sonn.), Food Chem., 80, 2003, 387-392.) NIST Spectra nist ri
      1795 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 98851; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) NIST Spectra nist ri
      1752 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 98851; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 68, 2000, 333-338.) NIST Spectra nist ri
      1819 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 98851; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      1818 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 98851; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) NIST Spectra nist ri
      1822 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 98851; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Coen, M.; Engel, R.; Nahrstedt, A., Chavicol .beta.-D-glucoside, a phenylpropanoid heteroside, benzyl-.beta.-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 40(1), 1995, 149-155.) NIST Spectra nist ri
      1791 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; Start time: 5 min; CAS no: 98851; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 34(1), 1986, 140-144.) NIST Spectra nist ri
      1776 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 220 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri
      1777 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 220 C; CAS no: 98851; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVIII. Benzyl, (+/-)-1-Phenylethyl and 2-Phenylethyl Alcohols and the Corresponding Esters of Benzoic Acid and Its 2-, 3- and 4-Chloro, Pentafluoro, 4-Nitro and 3,5-Dinitro Derivatives on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 363, 1986, 277-292.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 206.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.532
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 145.55
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 145.55
Polar Surface Area: 20 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 120.5±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) =  1.49
    Log Kow (Exper. database match) =  1.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0545  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  11-Sep deg C
    BP  (exp database):  98 @ 20 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.954e+004
       log Kow used: 1.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1950 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)
     Water Sol (Exper. database match) =  1.47e+004 mg/L (25 deg C)
        Exper. Ref:  KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17770 mg/L
    Wat Sol (Exper. database match) =  1950.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)
    Wat Sol (Exper. database match) =  14700.00
       Exper. Ref:  KUHNE,R ET AL. (1995)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (exp database)
  Log Kaw used:  -4.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9762
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1112  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5416
   Biowin6 (MITI Non-Linear Model):   0.7080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6634
 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):  6.55 Pa (0.0491 mm Hg)
  Log Koa (Koawin est  ): 6.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-007 
       Octanol/air (Koa) model:  5.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  4.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7232 E-12 cm3/molecule-sec
      Half-Life =     0.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.72
      Log Koc:  1.393 

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

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.257 (BCF = 0.5539)
       log Kow used: 1.42 (expkow database)

 Volatilization from Water:
    Henry LC:  2.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2240  hours   (93.35 days)
    Half-Life from Model Lake : 2.453E+004  hours   (1022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            21.9         1000       
   Water     36.8            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 427 hr




                    

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