Dimethyl succinate C6H10O4 structure – Flashcards

Flashcard maker : Brooke Sharp

C6H10O4 structure
Molecular Formula C6H10O4
Average mass 146.141 Da
Density 1.1±0.1 g/cm3
Boiling Point 195.3±0.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 32.1±3.0 dyne/cm
Molar Volume 134.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      18-19 °C Alfa Aesar
      16-19 °C (Literature) Indofine
      [25-0400]
      ,
      [25-0400]
      19.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      19.5 °C Jean-Claude Bradley Open Melting Point Dataset 15740
      19 °C Jean-Claude Bradley Open Melting Point Dataset 13889, 26524, 6918
      18-19 °C Alfa Aesar A12565
      16-19 °C Oakwood 094576
      16-19 °C LabNetwork LN00195761
      16-19 °C (Literature) Indofine
      [25-0400]
      ,
      [25-0400]
      ,
      [25-0400]
      19 °C FooDB FDB012011
    • Experimental Boiling Point:

      196 °C Alfa Aesar
      195-196 °C Food and Agriculture Organization of the United Nations Dimethyl butanedioate
      196 °C Oxford University Chemical Safety Data (No longer updated) More details
      196 °C Alfa Aesar A12565
      200 °C Oakwood 094576
      200 °C LabNetwork LN00195761
      11 °C / 80 mmHg (73.4107 °C / 760 mmHg)
      FooDB FDB012011
    • Experimental Flash Point:

      18 °C TCI S0104
      85 °C Alfa Aesar
      85 °C Oxford University Chemical Safety Data (No longer updated) More details
      85 °C Alfa Aesar
      85 °F (29.4444 °C)
      Alfa Aesar A12565
      90 °C Oakwood 094576
      98 °C LabNetwork LN00195761
    • Experimental Gravity:

      20 g/mL Merck Millipore 3292
      20 g/l Merck Millipore 3292, 820150
      1.119 g/mL Alfa Aesar A12565
      1.117 g/mL Oakwood 094576
    • Experimental Refraction Index:

      1.419 Alfa Aesar A12565
      1.418-1.422 Food and Agriculture Organization of the United Nations Dimethyl butanedioate
      20 FooDB FDB012011
    • Experimental Solubility:

      8.5 g/L (20 ?C) Indofine
      [25-0400]
      8.5 g/L (20 ?C) Indofine
      [25-0400]
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      colourless to pale yellow liquid, solidifying in the cold with pleasant ethereal-winey, slightly fruity odour Food and Agriculture Organization of the United Nations Dimethyl butanedioate
    • Stability:

      Stable. Combustible. Incompatible with oxidizing agents, acids,bases, reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 5000 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-26 Alfa Aesar A12565
      36 Alfa Aesar A12565
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12565
      H319 Alfa Aesar A12565
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A12565
      Warning Alfa Aesar A12565
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 47) NIST Spectra mainlib_291372, replib_60633, replib_228526, replib_107284
      994 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 106650; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      995 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 125 C; CAS no: 106650; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      997 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 106650; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      999 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 75 C; CAS no: 106650; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1026 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 180 C; CAS no: 106650; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1027 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 160 C; CAS no: 106650; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1029 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 106650; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1566 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 106650; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1580 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 106650; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
    • Retention Index (Lee):

      169.29 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 106650; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1012 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 106650; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1014 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 106650; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1015 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 106650; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1017 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 106650; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106650; 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
      1009 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 106650; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D’Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri
      1005 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 106650; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Wilkins, A.L.; Lu, Y.; Tan, S.-T., Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey, J. Agric. Food Chem., 43, 1995, 3021-3025.) NIST Spectra nist ri
      1004 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 106650; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      1000 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 106650; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      996 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 106650; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 106650; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      991.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; CAS no: 106650; Active phase: E-301; Carrier gas: He; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Antonishin, V.I.; Gumenetsky, V.V.; Tushnitsky, O.P.; Glonti, R.I., Composition of high molecular weught oxidation products of petroleum and the method of their analysis, Pet. Chem. USSR (Engl. Transl.), 14(4), 1974, 638-640, In original 638-640.) NIST Spectra nist ri
      1030 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 106650; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      1032 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 106650; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      1034 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 106650; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      1035 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: -10 0C (3 min) ^ 50 0C/min -; 40 0C ^ 5 0C/min -; 290 0C (5 min); CAS no: 106650; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Watanabe, A.; Ueda, Y.; Higuchi, M.; Shiba, N., Analysis of volatile compounds in beef fat by dinamic-headspace solid phase microextraction combined with gas chromatography – mass spectrometry, J. Food Sci., 73(5), 2008, 420-425.) NIST Spectra nist ri
      1029 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 106650; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1021.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1.5 min) ^ 25 0C/min -; 100 0C (5 min) ^ 5 0C/min -; 315 0C (35 min); CAS no: 106650; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubatova, A.; Vermeylen, R.; Claeys, M.; Cafmeyer, J.; Maenhaut, W.; Roberts, G.; Artaxo, P., Carbonaceous aerosol characterization in the Amazon basin, Brazil: novel dicarboxylic acids and related compounds, Atmos. Environ., 34, 2000, 5037-5051.) NIST Spectra nist ri
      1558 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 106650; 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
      1568 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 106650; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
      1575.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 106650; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      1004 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 106650; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri
      1000 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 106650; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1035.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 106650; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1034 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 106650; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1595 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 106650; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1576 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 106650; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 195.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.91
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.91
Polar Surface Area: 53 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 134.5±3.0 cm3

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