ChemSpider 2D Image | Anisole | C7H8O

Anisole

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID7238

More details:



Featured data source



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100-66-3 [RN]
4-06-00-00548 [Beilstein]
4-methoxybenzene
Anisol [German] [ACD/IUPAC Name]
Anisole [ACD/IUPAC Name] [Wiki]
Anisole [French] [ACD/IUPAC Name]
Benzene, methoxy
Benzene, methoxy- [ACD/Index Name]
Ether, methyl phenyl
methoxy benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10520_FLUKA [DBID]
123226_SIAL [DBID]
296295_ALDRICH [DBID]
96109_FLUKA [DBID]
AI3-00042 [DBID]
AIDS017804 [DBID]
AIDS-017804 [DBID]
C01403 [DBID]
CHEBI:16579 [DBID]
FEMA No. 2097 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a pleasant odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 3700 mg kg-1, ORL-MUS LD50 2800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20-36/37/38 Alfa Aesar A12997
      3 Alfa Aesar A12997
      9-23-26-36/37-60 Alfa Aesar A12997
      Danger Alfa Aesar A12997
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12997
      H331-H226-H315-H319-H335 Alfa Aesar A12997
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12997
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      870 (estimated with error: 68) NIST Spectra mainlib_118514, replib_228171, replib_151920
      889.68 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      891.69 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      893.73 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      895.86 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      897.86 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      900 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      902.32 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      904.91 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      907.48 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      909.99 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 180 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      912.78 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 100663; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      901.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 100663; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      898.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 80 C; CAS no: 100663; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      901 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 90 C; CAS no: 100663; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      903.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 100663; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      908.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 110 C; CAS no: 100663; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      910.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 100663; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      927 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
      880 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      887 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      915 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      916 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 100663; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      913 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      930 (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: 100663; 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 length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      909 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 100663; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      923.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 100663; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri
      909.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 100663; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      911 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 100663; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      928 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 389, 1987, 240-244., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: Apolane; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      919 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 100663; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      868 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 100663; Active phase: Squalane; Data type: Kovats RI; Authors: Ryba, M., Unlosliche Restfilme er stationaren Flussigkeit in gas-chromatographischen Glaskapillaren, Chromatographia, 9(3), 1976, 105-112.) NIST Spectra nist ri
      876 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 100663; Active phase: Squalane; Data type: Kovats RI; Authors: Ryba, M., Unlosliche Restfilme er stationaren Flussigkeit in gas-chromatographischen Glaskapillaren, Chromatographia, 9(3), 1976, 105-112.) NIST Spectra nist ri
      940 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 100663; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. II. Fluorinated compounds containing a functional group, J. Chromatogr., 114, 1975, 87-93.) NIST Spectra nist ri
      1340 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 in; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: Carbowax 20M; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1331 (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: 100663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1373 (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: 100663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1375 (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: 100663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1368.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 160 C; CAS no: 100663; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Whitehead, A., Thermal degradation of polymers. XV. Vacuum pyrolysis studies on poly(p-methoxystyrene) and poly(p-hydroxystyrene), J. Appl. Polym. Sci., 21, 1977, 1199-1213.) NIST Spectra nist ri
      1394 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 100663; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 100663; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      925 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 100663; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007.) NIST Spectra nist ri
      910 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100663; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri
      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 100663; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., 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: 70 C; End T: 300 C; Start time: 5 min; CAS no: 100663; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 100663; Active phase: SE-30; Data type: Normal alkane RI; Authors: Lou, X.; Liu, X.; Zhou, L., Chiral recognition of enantiomeric amides on a diamide chiral stationary phase by gas chromatography, J. Chromatogr., 634, 1993, 345-349., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100663; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100663; 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
      860.9 (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: 100663; 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
      896 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30c (1.5min) => 20C/min => 55C =>6C/min => 200C(10min); CAS no: 100663; Active phase: RSL-150; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 60(2), 1994, 181-183.) NIST Spectra nist ri
      902.3 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 100663; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      893 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(8min) =>3C/min =>150C =>35C/min =>275C (10min); CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Ibrahim, E.A.; Suffet, I.H., Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water, J. Chromatogr., 454, 1988, 217-232.) NIST Spectra nist ri
      918 (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: 200 C; CAS no: 100663; Active phase: HP-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Jdanova, M., Volatile organic compounds from leaves litter, Chemosphere, 48, 2002, 975-979., 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: 280 C; End time: 9 min; Start time: 1 min; CAS no: 100663; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      911.9 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 100663; 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
      923 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 100663; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: David, F.; Scanlan, F.; Sandra, P.; Szelewski, M., Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002.) NIST Spectra nist ri
      911.5 (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: 40 C; End T: 240 C; CAS no: 100663; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      918.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 100663; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri
      925.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 oC/min -> 170 0C ^ 20 0C/min -> 270 0C; CAS no: 100663; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Liu, S.-H.; Norris, D.M.; Lyne, P., Volatiles from the foliage of soybean, glycine max, and lima bean, Phaseolus lunatus: their behavioral effects on the insects Trichoplusia ni and Epilachna varivestis, J. Agric. Food Chem., 37, 1989, 496-501.) NIST Spectra nist ri
      956 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 100663; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) NIST Spectra nist ri
      1327 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 100663; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; Start time: 1 min; CAS no: 100663; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 66, 2005, 1941-1955., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 100663; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 100663; 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
      1343.4 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 10C/min =>60C=> 3C/min =>200C (15min); CAS no: 100663; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Diaz, P.; Ibanez, E.; Senorans, F.J.; Reglero, G., Truffle aroma characterization by headspace solid-phase microextraction, J. Chromatogr. A, 1017, 2003, 207-214.) NIST Spectra nist ri
      1306 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C; CAS no: 100663; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 13, 1998, 185-188.) NIST Spectra nist ri
      1336 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 100663; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 65 C; End T: 220 C; CAS no: 100663; Active phase: Carbowax 20M; Carrier gas: Hydrogen; Substrate: Gas-Chrom Z (80-100 mesh); Data type: Normal alkane RI; Authors: Stancher, B.; Pertoldi, M.G., Characterization of commercial materials used in synthetic essential oil production. Identification and gas-chromatographic determination of impurities, Rassegna chimica, 19(3), 1967, 99-109.) NIST Spectra nist ri
    • Retention Index (Linear):

      898.4 (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: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 100663; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      900.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 100663; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri
      893.9 (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: 100663; 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
      906 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      907 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      908 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 100663; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 100663; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      920 (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: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 100663; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A., A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey, Pl. Syst. Evol., 261, 2006, 217-228.) NIST Spectra nist ri
      918 (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: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 100663; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ertugrul, K.; Dural, H.; Tugay, O.; Flamini, G.; Cioni, P.L.; Morelli, I., Essential oils from flowers of Centaurea kotschyi var. kotschyi and C. kotschyi var. decumbens from Turkey, Flavour Fragr. J., 18, 2003, 95-97.) NIST Spectra nist ri
      915 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 100663; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri
      923 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 290 C; CAS no: 100663; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: David, F.; Scanlan, F.; Sandra, P., Retention time locking in flavor analysis, 2000.) NIST Spectra nist ri
      1355 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min => 60C =>6C/min =>160C =>20C/min =>220C(1min); CAS no: 100663; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Cantoni, C.; Careri, M.; Chiesa, L.; Musci, M.; Pinna, A., Characterization of the aromatic profile for the authentication and differentiation of typical Italian dry-sausages, Talanta, 72, 2007, 1552-1563., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 100663; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1325 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 100663; Active phase: HP-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A., A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey, Pl. Syst. Evol., 261, 2006, 217-228.) NIST Spectra nist ri
      1340 (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: 100663; 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.) NIST Spectra nist ri
      1354 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 100663; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Matiella, J.E.; Hsieh, T.C.-Y., Analysis of crabmeat volatile compounds, J. Food Sci., 55(4), 1990, 962-966.) NIST Spectra nist ri
      1345.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.26 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; CAS no: 100663; Active phase: PEG-20M; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Wang, T.; Sun, Y., On the influence of the solute sample size on temperature-programmed retention indices, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 603-606.) NIST Spectra nist ri
      1355.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.26 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 200 C; CAS no: 100663; Active phase: PEG-20M; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Wang, T.; Sun, Y., On the influence of the solute sample size on temperature-programmed retention indices, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 603-606.) NIST Spectra nist ri
      1356.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.26 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; CAS no: 100663; Active phase: PEG-20M; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Wang, T.; Sun, Y., On the influence of the solute sample size on temperature-programmed retention indices, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 603-606.) NIST Spectra nist ri
      1348 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.27 mm; Column length: 62 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 100663; Active phase: PEG-20M; Data type: Linear RI; Authors: Wang, T.; Sun, Y., Correlation of Retention Indices obtained with Two Temperature Programmes, J. Chromatogr., 330, 1985, 167-171, In original 167-171.) NIST Spectra nist ri
      1348.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.27 mm; Column length: 62 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; CAS no: 100663; Active phase: PEG-20M; Data type: Linear RI; Authors: Wang, T.; Sun, Y., Correlation of Retention Indices obtained with Two Temperature Programmes, J. Chromatogr., 330, 1985, 167-171, In original 167-171.) NIST Spectra nist ri
      1350.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.27 mm; Column length: 62 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 90 C; CAS no: 100663; Active phase: PEG-20M; Data type: Linear RI; Authors: Wang, T.; Sun, Y., Correlation of Retention Indices obtained with Two Temperature Programmes, J. Chromatogr., 330, 1985, 167-171, In original 167-171.) NIST Spectra nist ri
      1351 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.27 mm; Column length: 62 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; CAS no: 100663; Active phase: PEG-20M; Data type: Linear RI; Authors: Wang, T.; Sun, Y., Correlation of Retention Indices obtained with Two Temperature Programmes, J. Chromatogr., 330, 1985, 167-171, In original 167-171.) NIST Spectra nist ri
      1353.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.27 mm; Column length: 62 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 100663; Active phase: PEG-20M; Data type: Linear RI; Authors: Wang, T.; Sun, Y., Correlation of Retention Indices obtained with Two Temperature Programmes, J. Chromatogr., 330, 1985, 167-171, In original 167-171.) NIST Spectra nist ri
      1342 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 100663; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1344 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 100663; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1349 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 100663; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1341 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 100663; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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: 153.6±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.492
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.81
ACD/KOC (pH 5.5): 295.10
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.81
ACD/KOC (pH 7.4): 295.10
Polar Surface Area: 9 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 113.4±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) =  2.07
    Log Kow (Exper. database match) =  2.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -37.5 deg C
    BP  (exp database):  153.7 deg C
    VP  (exp database):  3.54E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1741
       log Kow used: 2.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1040 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  872.24 mg/L
    Wat Sol (Exper. database match) =  1040.00
       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 :   3.19E-004  atm-m3/mole
   Group Method:   4.35E-003  atm-m3/mole
   Exper Database: 4.84E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (exp database)
  Log Kaw used:  -1.704  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.814
      Log Koa (experimental database):  4.010

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9561
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.7936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6756
 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):  472 Pa (3.54 mm Hg)
  Log Koa (Exp database): 4.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-009 
       Octanol/air (Koa) model:  2.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-007 
       Mackay model           :  5.08E-007 
       Octanol/air (Koa) model:  2.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3336 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.8
      Log Koc:  2.071 

 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 = 0.925 (BCF = 8.408)
       log Kow used: 2.11 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000484 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.319  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment:
    Total removal:              19.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:               17.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.94            14.8         1000       
   Water     34.2            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 228 hr




                    

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