ChemSpider 2D Image | BENZOTHIOPHENE | C8H6S

BENZOTHIOPHENE

  • Molecular FormulaC8H6S
  • Average mass134.198 Da
  • Monoisotopic mass134.019012 Da
  • ChemSpider ID6951

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

1-Benzothiophen [German] [ACD/IUPAC Name]
1-Benzothiophene [ACD/IUPAC Name]
1-Benzothiophène [French] [ACD/IUPAC Name]
2,3-Benzothiophene
202-395-7 [EINECS]
95-15-8 [RN]
Benzo[b]thiophene [ACD/Index Name]
benzothiofuran
BENZOTHIOPHENE [Wiki]
Thianaphthene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

073790YQ2G [DBID]
UNII-073790YQ2G [DBID]
12808_FLUKA [DBID]
357790_ALDRICH [DBID]
AI3-15523 [DBID]
CHEBI:35858 [DBID]
NSC 47196 [DBID]
NSC47196 [DBID]
T27405_ALDRICH [DBID]
UNII:073790YQ2G [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1170 (estimated with error: 46) NIST Spectra mainlib_229836, replib_63343, replib_118623
      1168 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 95158; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1169 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 95158; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1196 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 95158; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1200 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 95158; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      200.92 (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: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: PB-1; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      201.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 95158; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 95158; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      200.51 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: A: 105 0C (2 min) ^ 2.5 0C -> 230 0C ^ 50 0C/min -> 305 0C (15 min) B: 95 0C (2 min) ^ 3.8 0C/min -> 310 0C (5 min); CAS no: 95158; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.10 um; Data type: Lee RI; Authors: Thuss, U.; Popp, P.; Ehrlich, C.; Kalkoff, W.-D., Identification and quantification of thaarenes in the flue gas of lignite-fired domestic heating, J. Hi. Res. Chromatogr., 23(7/8), 2000, 457-473.) NIST Spectra nist ri
      201.57 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Bottrill, R.P., Sulfur-polycyclic aromatic hydrocarbons in tyre pyrolysis oil, Fuel, 74(5), 1995, 736-742., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 95158; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
      201.34 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      201.44 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 95158; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri
      201.29 (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: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 60, 1988, 887-894.) NIST Spectra nist ri
      201.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 68 m; Column type: Capillary; Heat rate: 1.5 K/min; CAS no: 95158; Active phase: OV-73; Phase thickness: 0.15 um; Data type: Lee RI; Authors: Arpino, P.J.; Ignatiadis, I.; de Rycke, G., Sulphur-containing polynuclear aromatic hydrocarbons from petroleum. Examination of their possible statistical formation in sediments, J. Chromatogr., 390, 1987, 329-348.) NIST Spectra nist ri
      201.84 (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: 95158; 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
      201.43 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 95158; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
      201.47 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 95158; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
      207.63 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1205 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 95158; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      1165 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 150 C; CAS no: 95158; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      1168 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 95158; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      1148.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C (5 min) ^ 2.5 0C/min -> 80 0C (15 min) ^ 2 0C/min -> 200 0C (5 min) ^ 1 0C/min -> 250 0C; CAS no: 95158; Active phase: HP-PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Depauw, G.A.; Froment, G.F., Molecular analysis of the sulphur components in a light cycle oil of a catalytic cracking unit by gas chromatography with mass spectrometric and atomic emission detection, J. Chromatogr. A, 761, 1997, 231-247.) NIST Spectra nist ri
      1169 (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: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: PB-1; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      1145 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35(5)-25^ ->130(4)-25^ ->240(4)-25^ -> 280(7); CAS no: 95158; Active phase: CP Sil 8 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Johansen, S.S.; Hansen, A.B.; Mosbaek, H.; Arvin, E., Method development for trace analysis of heteroaromatic compounds in contaminated groundwater, J. Chromatogr. A, 738, 1996, 295-304., 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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 95158; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      1171.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35 - 100 0C at 10 deg/min; 100 - 225 0C at 2 deg/min hold 225 0C for 20 min; CAS no: 95158; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chawla, B.; Di Sanzo, F., Determination of sulfur components in light petroleum streams by high-resolution gas chromatography with chemiluminescence detection, J. Chromatogr., 589, 1992, 271-279.) NIST Spectra nist ri
      1159 (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: 95158; 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
      1200 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 95158; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1181.7 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 95158; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri
      1172 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      1180.9 (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: 60 C; CAS no: 95158; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Andersson, J.T., Gas Chromatographic Retention Indices for All C1- and C2-Alkylated Benzothiophenes and Their Dioxides on Three Different Stationary Phases, J. Chromatogr., 354, 1986, 83-98.) NIST Spectra nist ri
    • Retention Index (Linear):

      1155 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 95158; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1165 (Program type: Complex; Column... (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =>20C/min =>160C => 5C/min =>210C => 10C/min =>300C; CAS no: 95158; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835.) NIST Spectra nist ri
      1180.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1188.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1192.9 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1189 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 95158; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1195 (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: 95158; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 221.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 62.0±4.9 °C
Index of Refraction: 1.675
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.64
ACD/KOC (pH 5.5): 1952.76
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.64
ACD/KOC (pH 7.4): 1952.76
Polar Surface Area: 28 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 113.0±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) =  2.99
    Log Kow (Exper. database match) =  3.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.099  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  221.5 deg C
    VP  (exp database):  2.39E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.277 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  191.6
       log Kow used: 3.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  130 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.76 mg/L
    Wat Sol (Exper. database match) =  130.00
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.124E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (exp database)
  Log Kaw used:  -1.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.3481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2692
     BioHC Half-Life (days)     :  18.5874

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  36.9 Pa (0.277 mm Hg)
  Log Koa (Koawin est  ): 5.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-008 
       Octanol/air (Koa) model:  2.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-006 
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0000 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

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

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.702 (BCF = 50.4)
       log Kow used: 3.12 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000286 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.554  hours
    Half-Life from Model Lake :      135.9  hours   (5.663 days)

 Removal In Wastewater Treatment:
    Total removal:              17.55  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.29  percent
    Total to Air:               11.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            8.56         1000       
   Water     20              360          1000       
   Soil      78.2            720          1000       
   Sediment  0.42            3.24e+003    0          
     Persistence Time: 397 hr




                    

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