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ChemSpider 2D Image | Benzoic acid | C7H6O2

Benzoic acid

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID238

More details:



Featured data source



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

200-618-2 [EINECS]
65-85-0 [RN]
Acide benzoique [French]
Acide benzoïque [French] [ACD/IUPAC Name]
Acido benzoico [Italian]
Acidum benzoicum [Latin]
Alcohol bencílico [Spanish] [INN]
Benzenecarboxylic acid
benzeneformic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2131 [DBID]
8SKN0B0MIM [DBID]
DG0875000 [DBID]
MFCD00002398 [DBID]
109479_SIAL [DBID]
12353_FLUKA [DBID]
18102_RIEDEL [DBID]
242381_SIAL [DBID]
33045_RIEDEL [DBID]
33047_RIEDEL [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1150 (estimated with error: 51) NIST Spectra mainlib_290514, replib_220828, replib_227847, replib_379405
      1159 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 65850; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
      1193 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>3C/min =>160C =>10C/min =>200C; CAS no: 65850; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Alissandrakis E.; Tarantilis P.A.; Harizanis P.C.; Polissiou M., Comparison of the volatile composition in thyme honeys from several origins in Greece, J. Agric. Food Chem., 55, 2007, 8152-8157.) NIST Spectra nist ri
    • Retention Index (Lee):

      196.52 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: Polydimethyl siloxanes; Data type: Lee RI; Authors: Eckel, W.P.; Kind, T., Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data, Anal. Chim. Acta., 494, 2003, 235-243.) NIST Spectra nist ri
      200.65 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
      202.69 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
      195.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      193.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      199.2 (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: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 65850; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      196.5 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 65850; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1160 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1165 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 65850; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1131 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 21, 2006, 59-67.) NIST Spectra nist ri
      1164 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 21, 2006, 59-67.) NIST Spectra nist ri
      1148 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1200 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 120 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1214 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 65850; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Data type: Normal alkane RI; Authors: Dohou, N.; Yamni, K.; Badoc, A.; Tahrouch, S.; Idrissi Hassani, L.M.; Bessiere, J.-M., Composes volatils de Thymelaea lythroides, endemique, ibero-marocaine, Bull. Soc. Pharm. Bordeaux, 144, 2005, 63-70.) NIST Spectra nist ri
      1161 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 65850; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nyegue, M.A.; Belinga-Ndoye, C.F.; Amvam Zollo, P.H.; Agnaniet, H.; Menut, C.; Bessiere, J.M., Aromatic plants of tropical central Africa. Part L. Volatile components of Clerodendrum buchholzii Gurke from Cameroon, Flavour Fragr. J., 20, 2005, 321-323.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; 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
      1138 (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: 2 K/min; Start T: 60 C; End T: 220 C; End time: 45 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 18, 2003, 328-333.) NIST Spectra nist ri
      1197 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 65850; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 65850; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Rapior, S.; Konska, G.; Guillot, J.; Andary, C.; Bessiere, J.-M., Volatile composition of Laetiporus sulphureus, Cryptogamie, Mycol., 21(1), 2000, 67-72.) NIST Spectra nist ri
      1155 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 65850; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri
      1210 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou T.; Pelissier, Y.; Bessiere, J.-M., The anise-like odor of Clitocybe odora, Lentinellus cochleatus and Agaricus essettei, Mycologia, 94(3), 2002, 373-376., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 65850; Active phase: Optima 1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fons, F.; Rapior, S.; Gargadennec, A.; Andary, C.; Bessiere, J.-M., Volatile components of Plantago lanceolata (Plantaginaceae), Acta bot. Gallica, 145(4), 1998, 265-269.) NIST Spectra nist ri
      1135 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 65850; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      1167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; CAS no: 65850; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      1170 (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: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 65850; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      1143 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 65850; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Stern, D.J.; Ling, L.C., Studies on flavor volatiles of some sweet corn products, J. Agric. Food Chem., 42(3), 1994, 791-795.) NIST Spectra nist ri
      1163 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min =>100C =>5C/min =>230C(2min); CAS no: 65850; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chokeprasert P.; Charles A.L.; Sue K.H.; Huang T.C., Volatile components of the leaves, fruits and seeds of wampee [Clausena lansium (Lour.) Skeels], J. Food Comp. Anal., 20, 2007, 52-56., 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: 5 K/min; Start T: 70 C; End T: 290 C; End time: 10 min; CAS no: 65850; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M., Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov, J. Serb. Chem. Soc., 74(1), 2009, 35-44., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 65850; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 16, 1993, 651-659.) NIST Spectra nist ri
      1149 (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: 65850; 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
      1134.5 (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: 50 C; End T: 275 C; Start time: 2 min; CAS no: 65850; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1180 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C ^ 10 0C/min -> 200 0C (20 min) ^ 5 0C/min -> 230 0C (50 min); CAS no: 65850; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Timon, M.L.; Ventanas, J.; Martin, L.; Tejeda, J.F.; Garcia, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 46(12), 1998, 5143-5150., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 65850; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1159 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 65850; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1162 (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: 65850; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1199 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pellicer, L.V., Comparison of Sensory Characteristics, and Instrumental flavor Compounds Analysis of Milk Produced by Three Proction Methods. A Thesis presented to the Faculty of the Graduate School University of Missouri-Columbia, 2007.) NIST Spectra nist ri
      1172 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 65850; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 65850; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
      1171 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 65850; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri
      1196 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou T.; Pelissier, Y.; Bessiere, J.-M., The anise-like odor of Clitocybe odora, Lentinellus cochleatus and Agaricus essettei, Mycologia, 94(3), 2002, 373-376.) NIST Spectra nist ri
      1155.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 8 K/min -> 115 0C (2 min) ^ 5K/min -> 280 0C (20 min); CAS no: 65850; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri
      1180.2 (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: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 65850; Active phase: RTX-5; 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.) NIST Spectra nist ri
      2438 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 65850; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      2448 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 65850; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      2399 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
      2428 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
      2465 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 65850; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
      2417 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min)=>4C/min=>130C=>1C/min => 190C => 4C/min =>220C(20min); CAS no: 65850; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C., Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.), J. Agric. Food Chem., 49, 2001, 1904-1908., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 65850; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      2435 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 150 0C ^ 8 0C/min -> 230 0C (15 min); CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 33(10), 2007, 143-147.) NIST Spectra nist ri
      2449 (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: 60 C; End T: 220 C; End time: 30 min; CAS no: 65850; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 51, 2005, 185-188., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      2451 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 65850; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      2432 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
      2380 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 65850; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri
      2425 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 30 min; Start time: 2 min; CAS no: 65850; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 28, 2005, 1093-1100.) NIST Spectra nist ri
      2457 (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: 220 C; Start time: 5 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ezpeleta, E.; Sanchez, I.; Cacho, J.; Ferreira, V., Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry, Food Chem., 88, 2004, 95-103.) NIST Spectra nist ri
      2426 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 65850; 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
      2408 (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: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osorio, C.; Duque, C.; Suarez, M.; Salamanca, L.E.; Uruena, F., Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp, J. Sep. Sci., 25, 2002, 147-154.) NIST Spectra nist ri
      2416 (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: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osorio, C.; Duque, C.; Suarez, M.; Salamanca, L.E.; Uruena, F., Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp, J. Sep. Sci., 25, 2002, 147-154.) NIST Spectra nist ri
      2419 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min)=>4C/min=>130C=>1C/min => 190C => 4C/min =>220C(20min); CAS no: 65850; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C., Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.), J. Agric. Food Chem., 49, 2001, 1904-1908.) NIST Spectra nist ri
      2410 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587., 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: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri
      2405 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Duque, C.; Bautista, E., Identification of free and glycosidically bound volatiles and glycosides by capillary GC and capillary GC-MS in "Lulo del Choco" (Solanum topiro), J. Hi. Res. Chromatogr., 23(5), 2000, 379-385.) NIST Spectra nist ri
      2409 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Duque, C.; Bautista, E., Identification of free and glycosidically bound volatiles and glycosides by capillary GC and capillary GC-MS in "Lulo del Choco" (Solanum topiro), J. Hi. Res. Chromatogr., 23(5), 2000, 379-385., 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: 50 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587.) NIST Spectra nist ri
      2390 (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: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581., 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: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      2407 (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: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      2385 (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: 70 C; End T: 210 C; CAS no: 65850; Active phase: PEG-20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y., Volatile components of Phalaenopsis schilleriana Rehb. f., Flavour Fragr. J., 12, 1997, 341-344.) NIST Spectra nist ri
      2403.9 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160 (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: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 65850; Active phase: DB-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri
      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 20 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 65850; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Valero, E.; Sanz, J.; Martinez-Castro, I., Volatile components in microwave- and conventionally-heated milk, Food Chem., 66, 1999, 333-338.) NIST Spectra nist ri
      1191 (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: 2 K/min; Start T: 60 C; End T: 220 C; Start time: 3 min; CAS no: 65850; Active phase: DB-5; Carrier gas: H2; Data type: Linear RI; Authors: Sakho, M.; Chassagne, D.; Crouzet, J., African mango glycosidically bound volatile compounds, J. Agric. Food Chem., 45, 1997, 883-888., Program type: Ramp; Column cl... (show more) ass: 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: 280 C; End time: 10 min; Start time: 3 min; CAS no: 65850; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adedeji, J.; Hartman, T.G.; Lech, J.; Ho, C.-T., Characterization of glycosidically bound aroma compounds in the African Mango (Mangifera indica L.), J. Agric. Food Chem., 40(4), 1992, 659-661.) NIST Spectra nist ri
      1168 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 65850; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1170 (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: 5 K/min; Start T: 35 C; End T: 270 C; End time: 20 min; CAS no: 65850; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656.) NIST Spectra nist ri
      1159 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 65850; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1178 (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: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 65850; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Papandreou, V.; Magiatis, P.; Chinou, I.; Kalpoutzakis, E.; Skaltsounis, A.-L.; Tsarbopoulos, A., Volatiles with antimicrobial activity from the roots of Greek Paeonia taxa, J. Ethnopharmacol., 81, 2002, 101-104.) NIST Spectra nist ri
      1185 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (5min) => 40C/min => 40C (2min) =>10C/min => 280C; CAS no: 65850; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Erbahadir, M.A.; Mottram, D.S., Comparison of dynamic headspace concentration on Tenax with solid phase microextraction for the analysis of aroma volatiles, J. Agric. Food Chem., 45, 1997, 2638-2641.) NIST Spectra nist ri
      1188.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 65850; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri
      2433 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 65850; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278., 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: 250 C; End time: 15 min; Start time: 5 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      2412 (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: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri
      2387 (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: 50 C; End T: 220 C; End time: 20 min; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Humpf, H.-U.; Schreier, P., Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.), J. Agric. Food Chem., 39(10), 1991, 1830-1832., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 65850; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      2446 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 65850; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) NIST Spectra nist ri
      2380 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 250 C; Start time: 10 s; CAS no: 65850; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 250 C; Start time: 10 s; CAS no: 65850; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 33(15), 2001, 18-21.) NIST Spectra nist ri
      2428 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 65850; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri
      2444 (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: 50 C; End T: 230 C; End time: 30 min; CAS no: 65850; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B., Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys, J. Agric. Food Chem., 50, 2002, 7616-7621.) NIST Spectra nist ri
      2399 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 65850; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      2420 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 45, 1997, 850-858., 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: 50 C; End T: 240 C; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Krammer, G.; Winterhalter, P.; Schwab, M.; Schreier, P., Glycosidically bound aroma compounds in the fruits of Prunus species: Apricot (P. armeniaca, L.) peach (P. persica, L.) yellow plum (P. domestica, L. ssp. Syriaca), J. Agric. Food Chem., 39(4), 1991, 778-781., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 65, 1998, 317-333., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 67, 2000, 273-285.) NIST Spectra nist ri
      2423 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 65, 1998, 317-333., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 65850; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 67, 2000, 273-285.) NIST Spectra nist ri
      2405 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 66, 1999, 281-288.) NIST Spectra nist ri
      2436 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 45, 1997, 850-858.) NIST Spectra nist ri
      2400 (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: 220 C; CAS no: 65850; Active phase: CP-Wax 58CB; Carrier gas: He; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Pabst, A.; Barron, D.; Etievant, P.; Schreier, P., Studies on the enzymatic hydrolysis of bound aroma constituents from raspberry fruit pulp, J. Agric. Food Chem., 39(1), 1991, 173-175.) NIST Spectra nist ri
      2391 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      2392 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      2408 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 65850; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      2401 (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: 240 C; Start time: 3 min; CAS no: 65850; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schwab, W.; Mahr, C.; Schreier, P., Studies on the enzymic hydrolysis of bound aroma components from Carica papaya fruit, J. Agric. Food Chem., 37(4), 1989, 1009-1012.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 249.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 121.1±0.0 °C
Index of Refraction: 1.564
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.12
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 102.0±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) =  1.87
    Log Kow (Exper. database match) =  1.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00298  (Modified Grain method)
    MP  (exp database):  122.4 deg C
    BP  (exp database):  249.2 deg C
    VP  (exp database):  7.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00643 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2493
       log Kow used: 1.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3400 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3400 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1491.2 mg/L
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
   Exper Database: 3.81E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (exp database)
  Log Kaw used:  -5.808  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9944
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0392  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7669
   Biowin6 (MITI Non-Linear Model):   0.8855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8427
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.857 Pa (0.00643 mm Hg)
  Log Koa (Koawin est  ): 7.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.000935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2420 E-12 cm3/molecule-sec
      Half-Life =     8.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

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

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  3.81E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.698E+004  hours   (707.6 days)
    Half-Life from Model Lake : 1.854E+005  hours   (7723 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.657           207          1000       
   Water     25.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 650 hr




                    

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