ChemSpider 2D Image | Undecylic acid | C11H22O2

Undecylic acid

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID7888

More details:






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

112-37-8 [RN]
138ON3IIQG
1-Decanecarboxylic acid
203-964-2 [EINECS]
3245
4-02-00-01068 [Beilstein]
Acide undécanoïque [French] [ACD/IUPAC Name]
Hendecanoic acid
MFCD00002730 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
11A [DBID]
171476_ALDRICH [DBID]
89764_FLUKA [DBID]
94090_FLUKA [DBID]
AI3-02280 [DBID]
bmse000563 [DBID]
BRN 1759287 [DBID]
CCRIS 661 [DBID]
CHEBI:32368 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1471 (estimated with error: 51) NIST Spectra mainlib_229862, replib_113003, replib_36480
      1488 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 112378; Active phase: E-301; Carrier gas: He; Substrate: Celite 545 (0.20-0.50 mm); Data type: Kovats RI; Authors: Shashkova, A.A.; Znamenskaia, A.P.; Pas'ko, L.Ya., Investigation of esters of odd series halohenated acids with Kovats indices, Gazovaya Khromatografiya, , 1969, 40-47.) NIST Spectra nist ri
    • Retention Index (Lee):

      249.52 (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: 310 C; Start time: 1 min; CAS no: 112378; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      248 (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: 112378; 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):

      1493 (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: 112378; 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
      1469 (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: 112378; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Beck, P.O.; Bessiere, J.M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon, Flavour Fragr. J., 15, 2000, 182-185.) NIST Spectra nist ri
      1445 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 112378; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) NIST Spectra nist ri
      1474 (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: 112378; 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
      1490 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri
      1482 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 100 C; End T: 280 C; Start time: 1 min; CAS no: 112378; Active phase: PE-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pandey-Rai S.; Mallavarapu G.R.; Naqvi A.A.; Yadav A.; Rai S.K.; Srivastava S.; Singh D.; Mishra R.; Kumar S., Volatile components of leaves and flowers of periwinkle Catharanthus roseus (L.) G. Don from New Delhi, Flavour Fragr. J., 21, 2006, 427-430.) NIST Spectra nist ri
      2400 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10 min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 112378; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer, N.; Tabanca, N.; Ozek, T.; Tumen, G.; Baser, K.H.C., Essential oils of annual Sideritis species growing in Turkey, Pharm. Biol., 38(2), 2000, 106-111., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min >220C (10min) =>1C/min =>240C; CAS no: 112378; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, G.; Ozek, T.; Duran, A.; Duman, H., Composition of the essential oils of Rhabdosciadium oligocarpum (Post ex Boiss.) Hedge et Lamond and Rhabdosciadium microcalycinum Hand.-Mazz., Flavour Fragr. J., 21, 2006, 650-655., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 112378; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kosar, M.; Ozek, T.; Goger, F.; Kurkcuoglu, M.; Husnu Can Baser, K., Comparison of Microwave-Assisted Hydrodistillation and Hydrodistillation Methods for the Analysis of Volatile Secondary Metabolites, Pharm. Biol., 43(6), 2005, 491-495., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min=>240C; CAS no: 112378; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 16, 2004, 305-307.) NIST Spectra nist ri
      2371 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri
      2359 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 15 min; Start time: 4 min; CAS no: 112378; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      2394 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Essential oil constituents of three varieties of Kenyan sweet oranges (Citrus sinensis), Flavour Fragr. J., 20, 2005, 80-85., 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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Njoroge, S.M.; Koaze, H.; Mwaniki, M.; Minh Tu, N.T.; Sawamura, M., Essential oils of Kenyan Citrus fruits: volatile components of two varieties of mandarins (Citrus reticulata) and a tangelo (C. paradisi * C. tangerina), Flavour Fragr. J., 20, 2005, 74-79.) NIST Spectra nist ri
      2417 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri
      2419 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Aroma evaluation of an aquatic herb, changpo (Acorus calamus Var. angustatus Bess), by AEDA and SPME, J. Agric. Food Chem., 52, 2004, 8099-8104.) NIST Spectra nist ri
      2401 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 112378; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149.) NIST Spectra nist ri
      2402.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 112378; Active phase: CP-Wax 58CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hakkarainen, M., Qualitative and quantitative solid-phase microextraction gas chromatographic-mass spectrometric determination of the low-molecular-mass compounds released from poly(vinyl chloride)/polycaprolactone-polycarbonate during aging, J. Chromatogr. A, 1010, 2003, 9-16.) NIST Spectra nist ri
    • Retention Index (Linear):

      1460 (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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 112378; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1466.8 (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: 80 C; End T: 300 C; CAS no: 112378; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) NIST Spectra nist ri
      1490 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov * C. sinensis Osbeck) * C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 51, 2003, 2687-2692., 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: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil, J. Agric. Food Chem., 53, 2005, 1642-1647.) NIST Spectra nist ri
      1468 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 16, 2004, 302-304.) NIST Spectra nist ri
      1465 (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: 50 C; End T: 280 C; Start time: 5 min; CAS no: 112378; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) NIST Spectra nist ri
      2398 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 55, 2007, 5761-5767.) NIST Spectra nist ri
      2421 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil, J. Agric. Food Chem., 53, 2005, 1642-1647.) NIST Spectra nist ri
      2419 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Volatile Constituents of Redblush Grapefruit ( Citrus paradisi) and Pummelo ( Citrus grandis) Peel Essential Oils from Kenya, J. Agric. Food Chem., 53, 2005, 9790-9794.) NIST Spectra nist ri
      2365 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 112378; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri
      2407 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov * C. sinensis Osbeck) * C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 51, 2003, 2687-2692.) NIST Spectra nist ri
      2405 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Lin, J.; Rouseff, R.L., Characterization of aroma-impact compounds in cold-pressed grapefruit oil using time-intensity GC-olfactometry and GC-MS, Flavour Fragr. J., 16, 2001, 457-463.) NIST Spectra nist ri
      2417 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 48, 2000, 4868-4873.) NIST Spectra nist ri
      2400 (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: 50 C; End T: 230 C; End time: 60 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) NIST Spectra nist ri
      2369 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 112378; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Schreier, P., Volatile Constituents of Loquat (Eriobotrya japonica Lindl.) Fruit, J. Food Sci., 55(1), 1990, 176-180.) NIST Spectra nist ri
      2379 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; Start time: 5 min; CAS no: 112378; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 34(1), 1986, 140-144.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 128.2±11.9 °C
Index of Refraction: 1.446
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 193.89
ACD/KOC (pH 5.5): 900.68
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 14.47
Polar Surface Area: 37 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 204.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.51
    Log Kow (Exper. database match) =  4.42
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    MP  (exp database):  28.6 deg C
    BP  (exp database):  280 deg C
    VP  (exp database):  3.81E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00414 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):  21.39
       log Kow used: 4.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  52.2 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.137 mg/L
    Wat Sol (Exper. database match) =  52.20
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-006  atm-m3/mole
   Group Method:   6.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.971E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (exp database)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4504  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2336  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7842
   Biowin6 (MITI Non-Linear Model):   0.8972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8595
 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):  0.552 Pa (0.00414 mm Hg)
  Log Koa (Koawin est  ): 7.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-006 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000196 
       Mackay model           :  0.000435 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5891 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.8
      Log Koc:  2.206 

 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: 4.42 (expkow database)

 Volatilization from Water:
    Henry LC:  6.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      122.8  hours   (5.118 days)
    Half-Life from Model Lake :       1455  hours   (60.61 days)

 Removal In Wastewater Treatment:
    Total removal:              51.87  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.22  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            20.4         1000       
   Water     25.2            208          1000       
   Soil      67.3            416          1000       
   Sediment  5.06            1.87e+003    0          
     Persistence Time: 300 hr




                    

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