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Home Page Flashcards Propyl disulfide C6H14S2 structure - Flashcards

Propyl disulfide C6H14S2 structure – Flashcards

Flashcard maker : Paulina Ratliff

C6H14S2 structure
Molecular Formula C6H14S2
Average mass 150.305 Da
Density 1.0±0.1 g/cm3
Boiling Point 190.9±9.0 °C at 760 mmHg
Flash Point 66.1±0.0 °C
Molar Refractivity 45.8±0.3 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 155.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -86 °C Alfa Aesar
      -86 °C LKT Labs
      [D3261]
      -85.6 °C Jean-Claude Bradley Open Melting Point Dataset 19051
      -86 °C Jean-Claude Bradley Open Melting Point Dataset 6947
      -86 °C Alfa Aesar L09881
      -86 °C LabNetwork LN00164558
      -85.6 °C FooDB FDB008045

    • Experimental Boiling Point:

      193-194 °C Alfa Aesar
      193.5-195 °C / 40 mm Hg (320.8708-322.743 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations Dipropyl disulfide
      195 °C LKT Labs
      [D3261]
      193-194 °C Alfa Aesar L09881
      195-196 °C LabNetwork LN00164558
      60 °C / 105 mmHg (123.5007 °C / 760 mmHg)
      FooDB FDB008045

    • Experimental Flash Point:

      64 °C Alfa Aesar
      64 °C Alfa Aesar
      64 °F (17.7778 °C)
      Alfa Aesar L09881
      151 °C LabNetwork LN00164558

    • Experimental Gravity:

      20 g/mL Merck Millipore 4100
      20 g/l Merck Millipore 4100, 841617
      0.96 g/mL Alfa Aesar L09881

    • Experimental Refraction Index:

      1.4967 Alfa Aesar L09881
      1.495-1.5 Food and Agriculture Organization of the United Nations Dipropyl disulfide

    • Experimental Solubility:

      Insoluble in water. LKT Labs
      [D3261]
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      -86 °C J&K Scientific 528974
  • Miscellaneous

    • Appearance:

      colourless to pale yellowish liquid with poor tenacity; pungent sulfur-like odour of onion or garlic Food and Agriculture Organization of the United Nations Dipropyl disulfide

    • Safety:

      23-26-37-61 Alfa Aesar L09881
      36/37-51/53 Alfa Aesar L09881
      9 Alfa Aesar L09881
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09881
      H315 H319 H335 LKT Labs
      [D3261]
      H319-H335-H411 Alfa Aesar L09881
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L09881
      R36/37/38 LKT Labs
      [D3261]
      Warning Alfa Aesar L09881
      Xi LKT Labs
      [D3261]

    • Compound Source:

      Isolated from a plant Susan Richardson
      [Structure found in ChemSpider, confirmed from name-to-structure and ChEBI]
      Petiveria alliacea (Phytolaccaceae) Susan Richardson
      [Structure found in ChemSpider, confirmed from name-to-structure and ChEBI]
  • Gas Chromatography

    • Retention Index (Kovats):

      1119 (estimated with error: 46) NIST Spectra mainlib_233697, replib_75522, replib_157562, replib_249700
      1102 (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: 130 C; CAS no: 629196; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Regularities of retention of a pseudohomologous series of dialkylpolysulfides in capillary gas chromatography, Zh. Anal. Khim., 44, 1989, 514-519.) NIST Spectra nist ri
      1105 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 629196; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      1104 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 629196; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 629196; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      1098 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1104.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1110.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1118.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 629196; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1115 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 629196; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 629196; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1093 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629196; 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
      1096 (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: 629196; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629196; 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
      1098 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 629196; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sadraei, H.; Ghannadi, A.; Malekshahi, K., Composition of the essential oil of Asa-foetida and its spasmolytic action, Saudi Pharmaceutical Journal, 11(3), 2003, 136-140.) NIST Spectra nist ri
      1094 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 629196; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Ngassoum, M.B.; Geissler, M., Analysis of the headspace aroma compounds of the seeds of the Cameroonian “garlic plant” Hua gabonii using SPME/GC/FID, SPME/GC/MS and olfactometry, Eur. Food Res. Technol., 214, 2002, 212-215.) NIST Spectra nist ri
      1109 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 629196; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide – aroma precursors of Allium vegetables, J. Agric. Food Chem., 47, 1999, 1132-1138.) NIST Spectra nist ri
      1107 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; CAS no: 629196; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sinha, N.K.; Guyer, D.E.; Gage, D.A.; Lira, C.T., Supercritical carbon dioxide extraction of onion flavors and their analysis by gas chromatography-mass spectrometry, J. Agric. Food Chem., 40, 1992, 842-845.) NIST Spectra nist ri
      1098.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; Start time: 10 min; CAS no: 629196; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Balandrin, M.F.; Lee, S.M.; Klocke, J.A., Biologically active volatile organosulfur compounds from seeds of the neem tree, Azadirachta indica (Meliaceae), J. Agric. Food Chem., 36, 1988, 1048-1054.) NIST Spectra nist ri
      1375 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 30C (1.5min)=;3C/min =;120C =;10C/min =;220C (3.5min); CAS no: 629196; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Jakobsen, H.B.; Hansen, M.; Christensen, M.R.; Brockhoff, P.B.; Olsen, C.E., Aroma volatiles of blanched green peas (Pisum sativum L.), J. Agric. Food Chem., 46(9), 1998, 3727-3734., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 240 C; End time: 2 min; Start time: 1.5 min; CAS no: 629196; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M., Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS, J. Food Comp. Anal., 20, 2007, 31-44.) NIST Spectra nist ri
      1356 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -; 150 0C ^ 4 0C/min -; 200 0C; CAS no: 629196; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 629196; 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
      1390 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 210 C; End time: 10 min; Start time: 5 min; CAS no: 629196; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Lin, Y.-C.; Mau, J.-L., Storage stability of deep-fried shallot flavoring, J. Agric. Food Chem., 45, 1997, 3211-3215., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 210 C; End time: 10 min; Start time: 5 min; CAS no: 629196; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Mau, J.-L., Effects of various oils on volatile compounds of deep-fried shallot flavouring, Food Chem., 74, 2001, 41-46.) NIST Spectra nist ri
      1374 (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: 40 C; End T: 190 C; End time: 10 min; Start time: 3 min; CAS no: 629196; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide – aroma precursors of Allium vegetables, J. Agric. Food Chem., 47, 1999, 1132-1138.) NIST Spectra nist ri
      1391.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 629196; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS (60-80 mesh); Data type: Normal alkane RI; Authors: Brodnitz, M.H.; Pollock, C.L.; Vallon, P.P., Flavor components of onion oil, J. Agric. Food Chem., 17(4), 1969, 760-763.) NIST Spectra nist ri

    • Retention Index (Linear):

      1094 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; Start time: 4 min; CAS no: 629196; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Pino, J.A.; Fuentes, V.; Correa, M.T., Volatile constituents of Chinese chive (Allium tuberosum Rottl. ex Sprengel) and Rakkyo (Allium chinense G. Don), J. Agric. Food Chem., 49, 2001, 1328-1330., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 629196; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the solvent extracts of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (A. fistulosum L. variety caepitosum), J. Agric. Food Chem., 40(10), 1992, 1906-1910.) NIST Spectra nist ri
      1092 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min), 2 0C/min to 180 0C, 25 0C/min to 250 0C (5 min); CAS no: 629196; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 4.0 um; Data type: Linear RI; Authors: Mochizuki, E.; Yamamoto, T.; Komiyama, Y.; Nakazawa, H., Identification of allium products using flame photometric detection gas chromatography and distribution patterns of volatile sulfur compounds, J. Agric. Food Chem., 46(12), 1998, 5170-5176., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 629196; Active phase: OV-1; Carrier gas: N2; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 24(2), 1976, 336-341.) NIST Spectra nist ri
      1082 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 629196; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      1083.9 (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: 2 K/min; Start T: 60 C; End T: 230 C; CAS no: 629196; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Farkas, P.; Hradsky, P.; Kovac, M., Novel flavour components identified in the steamn distillate of onion (Allium cepa L.), Z. Lebensm. Unters. Forsch., 195, 1992, 459-462.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 629196; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the distilled oils of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (Allium fistulosum L. variety Caespitosum), J. Agric. Food Chem., 40, 1992, 111-117.) NIST Spectra nist ri
      1093 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 629196; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V., Regularities of retention of a pseudohomologous series of dialkylpolysulfides in capillary gas chromatography, Zh. Anal. Khim., 44, 1989, 514-519.) NIST Spectra nist ri
      1095 (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: 629196; Active phase: OV-1; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Analysis of leek volatiles by headspace condensation, J. Agric. Food Chem., 24(6), 1976, 1147-1152.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 0 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 629196; Active phase: ZB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F., Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana, Eur. Food Res. Technol., 218, 2004, 573-578.) NIST Spectra nist ri
      1107 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) =; 40C/min =;50C (1min) =;6C/min =; 250C (10min); CAS no: 629196; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Triqui, R.; Reineccius, G.A., Changes in flavor profiles with ripening of anchovy (Engraulis encrasicholus), J. Agric. Food Chem., 43, 1995, 1883-1889.) NIST Spectra nist ri
      1378 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aromdee, C.; Sriubolmas, N., Essential oil of the flowers of Azadirachta indica (Meliaceae), Songklanakarin J. Sci. Technol., 28(1), 2006, 115-119., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 0 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 629196; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F., Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana, Eur. Food Res. Technol., 218, 2004, 573-578.) NIST Spectra nist ri
      1387 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds and lipoxygenase (EC 1.13.11.12) activity in unblanced leek (Allium ampeloprasum Var. Bulga) slices during long-term frozen storage, J. Agric. Food Chem., 51, 2003, 1970-1976., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 629196; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Poll, L., Determination of odor active aroma compounds in freshly cut leek (Allium ampeloprasum Var. Bulga) and in long-term stored frozen unblanched and blanched leek slices by gas chromatography olfactometry analysis, J. Agric. Food Chem., 52, 2004, 1642-1646.) NIST Spectra nist ri
      1421 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 220 C; CAS no: 629196; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Storsberg, J.; Schulz, H.; Keusgen, M.; Tannous, F.; Dehmer, K.J.; Joachim Keller, E.R., Chemical characterization of interspecific hybrids between Allium cepa L. and Allium kermesinum Rchb., J. Agric. Food Chem., 52, 2004, 5499-5505.) NIST Spectra nist ri
      1377 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 629196; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 629196; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1413 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 220 C; CAS no: 629196; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Schulz, H.; Kruger, H.; Liebmann, J.; Peterka, H., Distribution of volatile sulfur compounds in an interspecific hybrid between onion (Allium cepa L.) and leek (Allium porrum L.), J. Agric. Food Chem., 46(12), 1998, 5220-5224.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 190.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.67
ACD/KOC (pH 5.5): 1640.59
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.67
ACD/KOC (pH 7.4): 1640.59
Polar Surface Area:
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