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ChemSpider 2D Image | Acetonitrile | C2H3N

Acetonitrile

  • Molecular FormulaC2H3N
  • Average mass41.052 Da
  • Monoisotopic mass41.026550 Da
  • ChemSpider ID6102

More details:



Featured data source



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

200-664-3 [EINECS]
200-835-2 [EINECS]
232-148-9 [EINECS]
75-05-8 [RN]
Acetonitril [Dutch] [ACD/IUPAC Name]
Acetonitril [German] [ACD/IUPAC Name]
Acetonitrile [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Acetonitrile [Italian] [ACD/Index Name] [ACD/IUPAC Name]
Acétonitrile [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4124158 [DBID]
ST5214398 [DBID]
00683_FLUKA [DBID]
00695_FLUKA [DBID]
00700_FLUKA [DBID]
00709_FLUKA [DBID]
154601_ALDRICH [DBID]
271004_ALDRICH [DBID]
33019_RIEDEL [DBID]
34481_RIEDEL [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      465 (estimated with error: 83) NIST Spectra mainlib_228221, replib_18850, replib_290896, replib_379480
      452.35 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.53 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.71 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.72 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.92 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.18 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.32 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      454.45 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      454.52 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      455.25 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      455.45 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      455.74 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      456.69 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 180 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      457.67 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      456.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 75058; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      464 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 75058; 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
      460 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 75058; Active phase: PoraPLOT Q; Carrier gas: H2; Data type: Kovats RI; Authors: de Zeeuw, J.; de Nijs, R.C.M.; Buyten, J.C.; Peene, J.A.; Mohne, M., PoraPLOT Q: A porous layer open tubular column coated with styrene-divinylbenzene copolymer, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 162-167., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 75058; Active phase: DC-200; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      432 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 75058; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      442 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 75058; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      450 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 75058; Active phase: PoraPLOT Q; Carrier gas: H2; Data type: Kovats RI; Authors: de Zeeuw, J.; de Nijs, R.C.M.; Buyten, J.C.; Peene, J.A.; Mohne, M., PoraPLOT Q: A porous layer open tubular column coated with styrene-divinylbenzene copolymer, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 162-167.) NIST Spectra nist ri
      425 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 75058; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      440 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 150 C; CAS no: 75058; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      444 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 75058; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      439 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 75058; 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.) NIST Spectra nist ri
      447 (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: 75058; 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.) NIST Spectra nist ri
      1045 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 75058; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      1025 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 75058; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      458.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 75058; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      447 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75058; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      470 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 75058; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      444.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 75058; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
      443 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 75058; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      452 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75058; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      467 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75058; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      455 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75058; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      434.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 30 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 75058; Active phase: PoraPLOT; Carrier gas: He; Data type: Normal alkane RI; Authors: Ojanpera, I.; Pihlainen, K.; Vuori, E., Identification limits for volatile organic compounds in the blood by purge-and-trap GC/FTIR, J. Anal. Toxicol., 22, 1998, 290-295.) NIST Spectra nist ri
      499.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 75058; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      490 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 75058; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532.) NIST Spectra nist ri
      439 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 75058; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      446 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 75058; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      500 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 75058; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      1013 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 75058; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 75058; Active phase: Supelcowax-10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 1216, 2009, 3300-3304.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 30 min; Start time: 2 min; CAS no: 75058; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 28, 2005, 1093-1100., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75058; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      1019.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 75058; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1026 (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: 260 C; CAS no: 75058; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003.) NIST Spectra nist ri
      1030 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 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: 75058; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Analysis of volatile composition of honey by solid phase microextraction and gas chromatographymass spectrometry, J. Sep. Sci., 26, 2003, 793-801.) NIST Spectra nist ri
      1006.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 10 min; CAS no: 75058; Active phase: CP-Wax 52CB; Carrier gas: N2; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Houeto, P.; Borron, S.W.; Marliere, F.; Baud, F.J.; Levillain, P., Development of a method for measuring volatile organic compounds in the blood of fire victims using 'Purge and Trap' gas chromatography, Indoor+Built Environ., 10, 2001, 62-69.) NIST Spectra nist ri
      1012.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 150 C; Start time: 9 min; CAS no: 75058; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.-E.E., A comprehensive screen for volatile organic compounds in biological fluids, J. Anal. Toxicol., 25, 2001, 631-636.) NIST Spectra nist ri
      1009.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 75058; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri
      1003 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 75058; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1010 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75058; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1012 (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: 20 C; End T: 200 C; End time: 1 min; Start time: 1 min; CAS no: 75058; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 45, 1997, 850-858.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 63.5±3.0 °C at 760 mmHg
Vapour Pressure: 171.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±0.0 kJ/mol
Flash Point: 5.6±0.0 °C
Index of Refraction: 1.331
Molar Refractivity: 11.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.08
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.08
Polar Surface Area: 24 Å2
Polarizability: 4.5±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 54.9±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) =  -0.15
    Log Kow (Exper. database match) =  -0.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  200  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  59.6 deg C
    VP  (exp database):  8.88E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.367e+005
       log Kow used: -0.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2266e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-005  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
   Exper Database: 3.45E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.902E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (exp database)
  Log Kaw used:  -2.851  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.511
      Log Koa (experimental database):  2.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0350
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0261  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6621
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.18E+004 Pa (88.8 mm Hg)
  Log Koa (Exp database): 2.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-010 
       Octanol/air (Koa) model:  5.01E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.15E-009 
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  4.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0258 E-12 cm3/molecule-sec
      Half-Life =   413.931 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.5
      Log Koc:  0.653 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (expkow database)

 Volatilization from Water:
    Henry LC:  3.45E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.53  hours
    Half-Life from Model Lake :      179.5  hours   (7.478 days)

 Removal In Wastewater Treatment:
    Total removal:               3.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              1.54e+003    1000       
   Water     44.1            360          1000       
   Soil      42.8            720          1000       
   Sediment  0.0811          3.24e+003    0          
     Persistence Time: 327 hr




                    

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