Home Page Flashcards 2-Dodecanone C12H24O structure - Flashcards

2-Dodecanone C12H24O structure – Flashcards

Flashcard maker : Martha Hill

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₂₄O
Average mass	184.318 Da
Density	0.8±0.1 g/cm³
Boiling Point	247.8±3.0 °C at 760 mmHg
Flash Point	81.2±12.6 °C
Molar Refractivity	57.7±0.3 cm³
Polarizability	22.9±0.5 10^-24cm³
Surface Tension	28.0±3.0 dyne/cm
Molar Volume	223.7±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

17-20 °C Alfa Aesar

21 °C Jean-Claude Bradley Open Melting Point Dataset 14355, 17781

19 °C Jean-Claude Bradley Open Melting Point Dataset 2539

17-20 °C Alfa Aesar A18862

21 °C FooDB FDB003012

Experimental Boiling Point:

247 °C Alfa Aesar

247 °C Alfa Aesar A18862

3.5 °C / 101 mmHg (58.2133 °C / 760 mmHg)
FooDB FDB003012
Experimental Flash Point:

20 °C TCI D1862

110 °C Alfa Aesar

110 °C Alfa Aesar

110 °F (43.3333 °C)
Alfa Aesar A18862
Experimental Gravity:

0.82 g/mL Alfa Aesar A18862
Experimental Refraction Index:

1.433 Alfa Aesar A18862

20 FooDB FDB003012

Miscellaneous
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18862
  
  IRRITANT Matrix Scientific 098932

Gas Chromatography

Retention Index (Kovats):

1350 (estimated with error: 57) NIST Spectra mainlib_236811, replib_61761, replib_164973, replib_114057

1383.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 220 C; CAS no: 6175491; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 1.13 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri

1394.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 6175491; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri

1392.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 6175491; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri

1371 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 6175491; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri

1375 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 6175491; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri

1366.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.29 mm; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 6175491; Active phase: Apolane; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.28 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri

1382.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.29 mm; Column length: 43 m; Column type: Capillary; Start T: 220 C; CAS no: 6175491; Active phase: Apolane; Carrier gas: N2; Phase thickness: 0.28 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri

1697 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 6175491; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1380 (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: 50 C; End T: 300 C; CAS no: 6175491; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lis, A.; Milczarek, J., Chemical composition of the essential oils from fruits, leaves and flowers of Phellodendron sachalinense (Fr. Schmidt) Sarg., Flavour Fragr. J., 21, 2006, 683-686.) NIST Spectra nist ri

1377 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 6175491; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 6175491; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6175491; 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

1370 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6175491; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri

1345 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 6175491; Active phase: OV-101; Data type: Normal alkane RI; Authors: Boyom, F.F.; Keumedjio, F.; Dongmo, P.M.J.; Ngadjui, B.T.; Zollo, A.; Menut, C.; Bessiere, J.M., Essential oils from Croton zambesicus Muell. Arg. growing in Cameroon, Flavour Fragr. J., 17, 2002, 215-217.) NIST Spectra nist ri

1389 (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: 6175491; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 6175491; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri

1375 (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: 225 C; Start time: 3 min; CAS no: 6175491; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 6175491; 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

1373 (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: 6175491; 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

1367 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; CAS no: 6175491; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yaacob, K.B.; Abdullah, C.M.; Joulain, D., Essential Oil of Ruta graveolens L., J. Essent. Oil Res., 1, 1989, 203-207.) NIST Spectra nist ri

1378.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 6175491; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri

1410 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 6175491; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890., 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: 6175491; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri

1401 (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: 4 K/min; Start T: 40 C; End T: 300 C; End time: 5 min; CAS no: 6175491; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Utsunomia, H.; Kawata, J.; Chanoki, W.; Shirakawa, N.; Miyazawa, M., Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc., J. Oleo Sci., 54(11), 2005, 609-612.) NIST Spectra nist ri

1388 (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: 250 C; CAS no: 6175491; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Limberger, R.P.; Simoes-Pires, C.; Sobral, M.; Menu, C.; Bessiere, J.-M.; Henriques, A.T., Essential oils from some Myrceugenia species (Myrtaceae), Flavour Fragr. J., 17, 2002, 341-344.) NIST Spectra nist ri

1402 (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: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 6175491; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.) NIST Spectra nist ri

1396 (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: 40 C; End T: 250 C; Start time: 5 min; CAS no: 6175491; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-R.; Macku, C.; Shibamoto, T., Isolation and identification of headspace volatiles formed in heated butter, J. Agric. Food Chem., 39(11), 1991, 1972-1975.) NIST Spectra nist ri

1692 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; CAS no: 6175491; Active phase: HP-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fredj, M.B.H.; Marzouk, B.; Chraief, I.; Boukef, K.; Marzouk, Z., Analysis of Tunisian Ruta graveolens L. oils from Jemmel, Journal of Food, Agriculture & Environment, 5(1), 2007, 52-55.) NIST Spectra nist ri

1731 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 6175491; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri

1688 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 6175491; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 6175491; 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

1708 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 6175491; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri

1709 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 6175491; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri

1698 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 190 C; End time: 30 min; CAS no: 6175491; Active phase: SP-1000; Carrier gas: N2; Phase thickness: 0.43 um; Data type: Normal alkane RI; Authors: De Llano D.G.; Ramos M.; Polo C.; Sanz J.; Martinez-Castro I., Evolution of the volatile components of an artisanal blue cheese during ripening, J. Dairy Sci., 73(7), 1990, 1676-1683., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 6175491; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 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

1674 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 6175491; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri

Retention Index (Linear):

1377 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 6175491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149.) NIST Spectra nist ri

1375 (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: 6175491; 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

1373 (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: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 6175491; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Villa, H.S.; Combariza, M.Y., Comparative study of Colombian rue oils by high resolution gas chromatography using different detection systems, J. Microcolumn Sep., 7(2), 1995, 117-122.) NIST Spectra nist ri

1378 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.5 m; Column type: Packed; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; CAS no: 6175491; Active phase: OV-101; Substrate: Gas-Chrom Q; Data type: Linear RI; Authors: Nixon, L.N.; Wong, E.; Johnson, C.B.; Birch, E.J., Nonacidic constituents of volatiles from cooked mutton, J. Agric. Food Chem., 27(2), 1979, 355-359.) NIST Spectra nist ri

1384 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 6175491; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

1348 (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: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 6175491; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boskovic, Z.; Radulovic, N.; Stojanovic, G., Essential oil composition of four Achillea species from the balkans and its chemotaxonomic significance, Chem. Nat. Compd. (Engl. Transl.), 41(6), 2005, 674-678.) NIST Spectra nist ri

1356 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Heat rate: 6 K/min; Start T: 75 C; End T: 200 C; CAS no: 6175491; Active phase: Apiezon M; Carrier gas: N2; Substrate: Celite 545; Data type: Linear RI; Authors: Golovnya, V.; Uraletz, V.P., Gas chromatographic analysis of flavour components with correlation isothermal retention indices, J. Chromatogr., 61, 1971, 65-71.) NIST Spectra nist ri

1361 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Heat rate: 6 K/min; Start T: 75 C; End T: 200 C; CAS no: 6175491; Active phase: Apiezon M; Carrier gas: N2; Substrate: Celite 545; Data type: Linear RI; Authors: Golovnya, V.; Uraletz, V.P., Gas chromatographic analysis of flavour components with correlation isothermal retention indices, J. Chromatogr., 61, 1971, 65-71.) NIST Spectra nist ri

1704 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 6175491; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Basset, B.; Cohen, S.; Payot, T.; Barillier, D., Identification of trace volatile compounds in freshly distilled Calvados and Cognac: Carbonyl and sulphur compounds, J. Food Comp. Anal., 19, 2006, 28-40., 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: 6175491; 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

1692 (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: 6175491; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri

1710 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 6175491; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

1711 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 6175491; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	247.8±3.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	46.5±3.0 kJ/mol
Flash Point:	81.2±12.6 °C
Index of Refraction:	1.429
Molar Refractivity:	57.7±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	4.63
ACD/LogD (pH 5.5):	4.56
ACD/BCF (pH 5.5):	1715.17
ACD/KOC (pH 5.5):	7189.77
ACD/LogD (pH 7.4):	4.56
ACD/BCF (pH 7.4):	1715.17
ACD/KOC (pH 7.4):	7189.77
Polar Surface Area:	17 Å²
Polarizability:	22.9±0.5 10^-24cm³
Surface Tension:	28.0±3.0 dyne/cm
Molar Volume:	223.7±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) = 4.18
 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):

 Boiling Pt (deg C): 242.37 (Adapted Stein & Brown method)

 Melting Pt (deg C): 14.81 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 0.0527 (Mean VP of Antoine & Grain methods)

 MP (exp database): 21 deg C

 BP (exp database): 246.5 deg C

 VP (exp database): 2.06E-02 mm Hg at 25 deg C
 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 13.99

 log Kow used: 4.18 (estimated)

 no-melting pt equation used
 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 12.467 mg/L
 ECOSAR Class Program (ECOSAR v0.99h):

 Class(es) found:

 Neutral Organics
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:

 Bond Method : 6.35E-004 atm-m3/mole

 Group Method: 8.88E-004 atm-m3/mole

 Henrys LC [VP/WSol estimate using EPI values]: 9.136E-004 atm-m3/mole
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 4.18 (KowWin est)

 Log Kaw used: -1.586 (HenryWin est)

 Log Koa (KOAWIN v1.10 estimate): 5.766

 Log Koa (experimental database): None
 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 0.7751

 Biowin2 (Non-Linear Model) : 0.8559

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 3.0677 (weeks )

 Biowin4 (Primary Survey Model) : 3.8287 (days )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.7271

 Biowin6 (MITI Non-Linear Model): 0.8746

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): 0.2012

 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): 2.75 Pa (0.0206 mm Hg)

 Log Koa (Koawin est ): 5.766

 Kp (particle/gas partition coef. (m3/ug)):

 Mackay model : 1.09E-006

 Octanol/air (Koa) model: 1.43E-007

 Fraction sorbed to airborne particulates (phi):

 Junge-Pankow model : 3.94E-005

 Mackay model

2-Dodecanone C12H24O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards