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Home Page Flashcards 5-Nonanone C9H18O structure - Flashcards

5-Nonanone C9H18O structure – Flashcards

Flashcard maker : Mary Browning

Molecular Formula C9H18O
Average mass 142.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 190.0±8.0 °C at 760 mmHg
Flash Point 60.6±0.0 °C
Molar Refractivity 43.8±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 174.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -50 °C Alfa Aesar
      -3.8 °C Jean-Claude Bradley Open Melting Point Dataset 19766
      -50 °C Jean-Claude Bradley Open Melting Point Dataset 13843, 6021
      -50 °C Alfa Aesar A13722
      50 °C SynQuest 66267, 2117-1-X3
      -50 °C Oakwood 099000
      -50 °C LabNetwork LN00224733

    • Experimental Boiling Point:

      186-187 °C Alfa Aesar
      186-187 °C Alfa Aesar A13722
      186-187 °C SynQuest 66267, 2117-1-X3
      186-187 °C Oakwood 099000
      186-187 °C (Literature) LabNetwork LN00224733

    • Experimental LogP:

      3.031 Vitas-M STK802501

    • Experimental Flash Point:

      65 °C Alfa Aesar
      65 °C Alfa Aesar
      65 °F (18.3333 °C)
      Alfa Aesar A13722
      60 °C SynQuest 66267, 2117-1-X3
      61 °C Oakwood 099000
      141 °C LabNetwork LN00224733

    • Experimental Gravity:

      20 g/mL Merck Millipore 1151
      20 g/l Merck Millipore 1151, 803538
      0.824 g/mL Alfa Aesar A13722
      0.826 g/mL SynQuest 2117-1-X3
      0.826 g/mL Oakwood 099000

    • Experimental Refraction Index:

      1.419 Alfa Aesar A13722

    • Experimental Solubility:

      -2.59 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13722
      Flammable/Irritant SynQuest 2117-1-X3, 66267
      Irritant SynQuest 2117-1-X3
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13722
  • Gas Chromatography

    • Retention Index (Kovats):

      1051 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 502567; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1052 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 502567; Active phase: Apiezon L; Substrate: Celite 545; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 502567; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra mainlib_228976, replib_193720, replib_21211, replib_114307, nist ri
      1054 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1055 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 502567; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1059 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 502567; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 110 C; CAS no: 502567; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      1060 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 502567; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      1038 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 502567; Active phase: Apiezon L; Substrate: Celite 545; 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
      1035 (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: 502567; 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
      1039 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 190 C; CAS no: 502567; 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
      1334.1 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 502567; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1340.6 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 502567; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1347.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1353.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 502567; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1309.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 502567; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.13 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1321 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 502567; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.19 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1325.6 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 502567; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1051 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502567; Active phase: HP-1; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502567; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      1058 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502567; 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
      1074 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 502567; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502567; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502567; 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
      1073 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 502567; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68.) NIST Spectra nist ri
      1058.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 502567; 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
      1054 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 502567; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
      1057 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1064 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1066 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1070 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1076 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1082 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 502567; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1056.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 502567; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri
      1053 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 502567; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 27(4), 1979, 872-876.) NIST Spectra nist ri
      1334 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 502567; Active phase: Innowax; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189.) NIST Spectra nist ri
      1330 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 502567; 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., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 502567; 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
      1360 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 502567; Active phase: Carbowax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., 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: 502567; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 502567; 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
      1325 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 502567; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Normal alkane 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

    • Retention Index (Linear):

      1051.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 502567; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1073 (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: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 502567; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1073.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 333.16 K; CAS no: 502567; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1074.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 333.16 K; CAS no: 502567; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1075.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 333.16 K; CAS no: 502567; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1076.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 393.16 K; CAS no: 502567; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1076.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 393.16 K; CAS no: 502567; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1077.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 393.16 K; CAS no: 502567; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) 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: 190.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 60.6±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5):
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