1,4-Dimethylnaphthalene C12H12 structure – Flashcards

Flashcard maker : Ashlynn Thompson

C12H12 structure
Molecular Formula C12H12
Average mass 156.224 Da
Density 1.0±0.1 g/cm3
Boiling Point 268.0±0.0 °C at 760 mmHg
Flash Point 109.2±9.7 °C
Molar Refractivity 53.7±0.3 cm3
Polarizability 21.3±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 156.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      7.6 °C Jean-Claude Bradley Open Melting Point Dataset 19509
      7.6 °C FooDB FDB007065
    • Experimental Flash Point:

      128 °C LabNetwork LN01291204
    • Experimental Solubility:

      -4.14 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Gas Chromatography
    • Retention Index (Kovats):

      1458 (estimated with error: 55) NIST Spectra mainlib_228347, replib_39241, replib_149544
      1418 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 571584; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 571584; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1439 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 571584; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1431 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 571584; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1409 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 571584; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      1425.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 571584; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1441.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 571584; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1419 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 571584; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L.; Ritter, E., Molekulstruktur und Retentionsverhalten. XII. Zur Retention von Alkylnaphthalinen Bei der Gasverteilungs- und Gas-Adsorptions-Chromatographie, J. Chromatogr., 174, 1979, 315-323.) NIST Spectra nist ri
      1410.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 571584; Active phase: Squalane; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Nabivach, V.M., Sorption-structure correlations in the series of alkyl derivatives of naphthalene, J. Anal. Chem. USSR (Engl. Transl.), 52(1), 1997, 21-27, In original 28-35.) NIST Spectra nist ri
      1442.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 571584; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Schaefer, R.G.; Holtkemeier, J., Direkte Analyse von dimethylnaphthalinen in Erdolen mittels zweidimensionaler Kapillar-Gas-Chromatographie, Anal. Chim. Acta., 260, 1992, 107-112.) NIST Spectra nist ri
      1397 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 571584; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Lee):

      246.51 (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: 300 C; End time: 16 min; Start time: 2 min; CAS no: 571584; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sun, P.; Zhou, Q.; Li, G.; Wang, X.; Zhao, Y.; Cao, L., fingerprint analysis of polycyclic aromatic hydrocarbons in crude oil by internal standard method, J. Instrumental Anal., 27(4), 2008, 344-348.) NIST Spectra nist ri
      245.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 571584; 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
      243.57 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 571584; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 571584; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      246.5 (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: 571584; 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
      247.02 (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)=>4C/min=>208C=>25C/min=>290C(5min); CAS no: 571584; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sandercock, P.M.L.; du Pasquier, E., Chemical fingerprinting of unevaporated automotive gasoline samples, Forensic Sci. Int., 134, 2003, 1-10.) NIST Spectra nist ri
      246.55 (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: 571584; 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
      246.42 (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; End time: 20 min; Start time: 2 min; CAS no: 571584; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      243.02 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; CAS no: 571584; Active phase: SE-52; Data type: Lee RI; Authors: Wang, Y.; Peng, P.; Cui, S.; Zhang, Y., Identification of PAH in the Suzhou River bed sediments by GC/MS and PAH retention index system, J. Nanjing Norm. Univ. (Nat. Sci.), 20(2), 1997, 47-68.) NIST Spectra nist ri
      243.98 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; CAS no: 571584; Active phase: SE-52; Data type: Lee RI; Authors: Wang, Y.; Peng, P.; Cui, S.; Zhang, Y., Identification of PAH in the Suzhou River bed sediments by GC/MS and PAH retention index system, J. Nanjing Norm. Univ. (Nat. Sci.), 20(2), 1997, 47-68.) NIST Spectra nist ri
      245.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
      246 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 571584; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      246.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 571584; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      246.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 571584; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      247.15 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      246.03 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 571584; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1400.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 571584; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      1438.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 571584; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      1420 (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: 3 K/min; Start T: 60 C; End T: 300 C; End time: 35 min; CAS no: 571584; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Elizalde-Gonzalez, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 19, 1996, 345-352.) NIST Spectra nist ri
      1426 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 571584; Active phase: OV-101; Data type: Normal alkane RI; Authors: Nabivach, V.M.; Gerasimenko, V.A., Gas chromatographic retention characteristics of bicyclic aromatic hydrocarbons, Coke and Chemistry (Rus), , 1996, 27-31, In original 27-31.) NIST Spectra nist ri
      1419 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 571584; Active phase: OV-1; Data type: Normal alkane RI; Authors: Dimov, N.; Osman, A.; Mekenyan, Ov.; Papazova, D., Selection of moelcular descriptors used in quantitative structure-gas chromatographic retention relationships. I. Application to alkylbenzenes and naphthalenes, Anal. Chim. Acta., 298, 1994, 303-317.) NIST Spectra nist ri
      1445.2 (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(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 571584; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri
      1443 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 571584; Active phase: CP Sil 8 CB; Data type: Normal alkane RI; Authors: Bertsch, W., Two-dimensional gas chromatography. Concepts, instrumentation, and applications. Part 1: Fundamentals, conventional two-dimensional gas chromatography, selected applications, J. Hi. Res. Chromatogr., 22(12), 1999, 647-665.) NIST Spectra nist ri
      1397 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 571584; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Papazova, D.I.; Pankova, M.C., Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 ), J. Chromatogr., 105, 1975, 411-414.) NIST Spectra nist ri
      2041 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 571584; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
    • Retention Index (Linear):

      1415 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 571584; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1399.47 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 571584; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1411.24 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 571584; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1419.17 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 571584; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1409 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 571584; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri
      1435 (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)=>4C/min=>208C=>25C/min=>290C(5min); CAS no: 571584; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sandercock, P.M.L.; du Pasquier, E., Chemical fingerprinting of unevaporated automotive gasoline samples, Forensic Sci. Int., 134, 2003, 1-10.) NIST Spectra nist ri
      1424.2 (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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1436.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1443.2 (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: 40 C; End T: 310 C; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1447 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 571584; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1436.73 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 571584; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      2041 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 571584; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 109.2±9.7 °C
Index of Refraction: 1.605
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1203.60
ACD/KOC (pH 5.5): 5579.66
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1203.60
ACD/KOC (pH 7.4): 5579.66
Polar Surface Area: 0 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 156.1±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) = 4.26
Log Kow (Exper. database match) = 4.37
Exper. Ref: Hansch,C et al. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 266.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Mean VP of Antoine & Grain methods)
MP (exp database): 7.6 deg C
BP (exp database): 268 deg C
VP (exp database): 2.14E-02 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.2
log Kow used: 4.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 11.4 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2212 mg/L
Wat Sol (Exper. database match) = 11.40
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.41E-004 atm-m3/mole
Group Method: 4.25E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.604E-004 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (exp database)
Log Kaw used: -1.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.952
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7825
Biowin2 (Non-Linear Model) : 0.8748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3796
Biowin6 (MITI Non-Linear Model): 0.3432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4800
Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1526
BioHC Half-Life (days) : 14.2117

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.85 Pa (0.0214 mm Hg)
Log Koa (Koawin est ): 5.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-006
Octanol/air (Koa) model: 2.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.8E-005
Mackay model : 8.41E-005
Octanol/air (Koa) model: 1.76E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.3968 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.850 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.1E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5022
Log Koc: 3.701

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [

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