ChemSpider 2D Image | 1,1-Dimethylcyclohexane | C8H16

1,1-Dimethylcyclohexane

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID11062

More details:






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

1,1-Dimethylcyclohexane [ACD/IUPAC Name]
1,1-Dimethyl cyclohexane
1,1-Dimethylcyclohexan [German] [ACD/IUPAC Name]
1,1-Diméthylcyclohexane [French] [ACD/IUPAC Name]
1900304
209-687-3 [EINECS]
590-66-9 [RN]
Cyclohexane, 1,1-dimethyl- [ACD/Index Name]
Dimethylcyclohexane
gem-Dimethylcyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

110493_ALDRICH [DBID]
2MEV4299RC [DBID]
AI3-28793 [DBID]
NSC 74156 [DBID]
NSC74156 [DBID]
PubChem Substance ID 24846989 [DBID]
UN2263 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      854 (estimated with error: 39) NIST Spectra mainlib_234851, replib_1617, replib_118763
      780.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 590669; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      789.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 60 C; CAS no: 590669; Active phase: CP Sil 2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Estel, D.; Mohnke; Biermans; Rotzsche, The analysis of C4-C11 hydrocarbons in naphtha and reformate with a new apolar fused silica column, J. Hi. Res. Chromatogr., 18, 1995, 403-412.) NIST Spectra nist ri
      783 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 590669; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Johansen, N.G.; Ettre, L.S., Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases, Chromatographia, 15(10), 1982, 625-630., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 55 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Johansen, N.G.; Ettre, L.S., Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases, Chromatographia, 15(10), 1982, 625-630.) NIST Spectra nist ri
      795 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 120 C; CAS no: 590669; Active phase: OV-101; Carrier gas: He; Substrate: Chromaton W AW; Data type: Kovats RI; Authors: Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N., Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted, Izv. AN Kaz. SSR, Ser. Khim., , 1988, 54-66, In original 54-66.) NIST Spectra nist ri
      779.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 40 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Unified retention index of hydrocarbons separated on dimethylsilicone OV-101, Chromatographia, 21(12), 1986, 697-700.) NIST Spectra nist ri
      782.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Unified retention index of hydrocarbons separated on dimethylsilicone OV-101, Chromatographia, 21(12), 1986, 697-700.) NIST Spectra nist ri
      785.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 60 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Unified retention index of hydrocarbons separated on dimethylsilicone OV-101, Chromatographia, 21(12), 1986, 697-700.) NIST Spectra nist ri
      788.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Unified retention index of hydrocarbons separated on dimethylsilicone OV-101, Chromatographia, 21(12), 1986, 697-700.) NIST Spectra nist ri
      786.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 590669; Active phase: DB-1; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      786.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 590669; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      778 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 590669; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      782 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 91.4 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: SF-96; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Johansen, N.G.; Ettre, L.S., Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases, Chromatographia, 15(10), 1982, 625-630.) NIST Spectra nist ri
      784 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 35 C; CAS no: 590669; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 35 C; CAS no: 590669; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Ivanova, M.P.; Petrova, V.I., Temperature dependence of cycloalkane's retention and its using in identification of structure, Gazovaya Khromatografiya, 15, 1971, 18-26., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 590669; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 8, 1970, 95-102.) NIST Spectra nist ri
      780 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 25 C; CAS no: 590669; Active phase: Squalane; Data type: Kovats RI; Authors: Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 662, 1994, 269-280.) NIST Spectra nist ri
      786.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 590669; Active phase: Squalane; Data type: Kovats RI; Authors: Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N., Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted, Izv. AN Kaz. SSR, Ser. Khim., , 1988, 54-66, In original 54-66.) NIST Spectra nist ri
      786.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      792 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 58 C; CAS no: 590669; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri
      787.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: Squalane; Data type: Kovats RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      791.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96.) NIST Spectra nist ri
      792.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96.) NIST Spectra nist ri
      797.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 590669; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96.) NIST Spectra nist ri
      797.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 590669; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96.) NIST Spectra nist ri
      787 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      793 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      788 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 45 C; CAS no: 590669; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      789 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      796 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 68 C; CAS no: 590669; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      786 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Data type: Kovats RI; Authors: Dimov, N.; Schopov, D., Empirische korrektion der physikalisch-chemischen retentionsindexe von kohlenwasserstoffen auf squalan, J. Chromatogr., 63, 1971, 223-228.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      783 (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: 200 C; End time: 10 min; Start time: 15 min; CAS no: 590669; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri
      774.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 590669; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      779 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 590669; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      780 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 590669; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591., 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: 590669; 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
      787 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 74.6 m; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xu, Y., Capillary gas chromatographic analysis of individual hydrocarbons in catalytic cracking gasoline boiling below 100 C, Chin. J. Chromatogr., 7(2), 1989, 88-92., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Heat rate: 0.2 K/min; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
      782 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 590669; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      788 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      792 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Start T: 70 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      784 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      785 (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: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 590669; Active phase: SE-54; Data type: Normal alkane RI; Authors: Guan, Y.; Li, L.; Zhou, L., Live retention database for compound identification in capillary gas chromatography, Chin. J. Chromatogr., 13(5), 1995, 851-857.) NIST Spectra nist ri
      786.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 0.1 K/min; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      788.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 0.2 K/min; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      791.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 0.4 K/min; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      794.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 0.6 K/min; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      796.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 0.8 K/min; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      797.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G., Use of Kovats retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 351, 1986, 111-121.) NIST Spectra nist ri
      786 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Heat rate: 0.1 K/min; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
      789 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Heat rate: 0.4 K/min; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
      791 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 150 m; Column type: Capillary; Start T: 86 C; CAS no: 590669; Active phase: Squalane; Carrier gas: He; Data type: Normal alkane RI; Authors: Vigdergauz, M.S.; Martynov, A.A., Some applications of the gas chromatographic linear retention indices, Chromatographia, 4, 1971, 463-467., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Heat rate: 0.6 K/min; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
      793 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Heat rate: 0.8 K/min; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
      794 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Heat rate: 1.0 K/min; Start T: 40 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
      797 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 180 m; Column type: Capillary; Start T: 100 C; CAS no: 590669; Active phase: Squalane; Data type: Normal alkane RI; Authors: Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 28(8), 1986, 485-495.) NIST Spectra nist ri
    • Retention Index (Linear):

      784.2 (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: 590669; 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
      778.31 (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: 10 K/min; Start T: 40 C; End T: 250 C; End time: 2 min; Start time: 2 min; CAS no: 590669; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: LECO Corporation, Determination of hydrocarbon components in petroleum naphthas, 2003.) NIST Spectra nist ri
      782.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 130 C; CAS no: 590669; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 24, 2001, 213-220.) NIST Spectra nist ri
      791.12 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: -50C(2min)=>49.9C/min=>35C(10min)=>3C/min=>200C(2min)=>40C/min=>240C(30min); CAS no: 590669; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Hassoun, S.; Pilling, M.J.; Bartle, K.D., A catalogue of urban hydrocarbons for the city of Leeds: atmospheric monitoring of volatile organic compounds by thermal desorption-gas chromatography, J. Environ. Monitor., 1, 1999, 453-458.) NIST Spectra nist ri
      779.57 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 590669; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532--T7), United States Department of Energy, Pittsburgh, PA, 1994, 8.) NIST Spectra nist ri
      780 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 590669; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      778 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 590669; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 120.6±7.0 °C at 760 mmHg
Vapour Pressure: 18.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.5±0.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.53
ACD/KOC (pH 5.5): 4144.79
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.53
ACD/KOC (pH 7.4): 4144.79
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 144.9±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33.3 deg C
    BP  (exp database):  119.6 deg C
    VP  (exp database):  2.27E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.87
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-001  atm-m3/mole
   Group Method:   4.66E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  1.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.4236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5454
   Biowin6 (MITI Non-Linear Model):   0.7123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2574
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4144
     BioHC Half-Life (days)     :  25.9633

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.03E+003 Pa (22.7 mm Hg)
  Log Koa (Koawin est  ): 2.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-010 
       Octanol/air (Koa) model:  1.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-008 
       Mackay model           :  7.93E-008 
       Octanol/air (Koa) model:  1.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3998 E-12 cm3/molecule-sec
      Half-Life =     1.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

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

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.416 (BCF = 260.6)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.45 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.51  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    18.67  percent
    Total to Air:               80.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.3            34.7         1000       
   Water     52.9            900          1000       
   Soil      13.8            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 147 hr




                    

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