2,4,4-Trimethylpent-1-ene C8H16 structure

C8H16 structure
Molecular Formula C8H16
Average mass 112.213 Da
Density 0.7±0.1 g/cm3
Boiling Point 101.4±0.0 °C at 760 mmHg
Flash Point -6.1±0.0 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 20.4±3.0 dyne/cm
Molar Volume 155.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Vapour may flow over surfacesto a distant source of ignition. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-51/53 Alfa Aesar B20187
      2-9-16-29-33-61 Alfa Aesar B20187
      3 Alfa Aesar B20187
      9-16-29-33-61 Alfa Aesar B20187
      Danger Alfa Aesar B20187
      Danger Biosynth W-108749, W-109188
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20187
      GHS02; GHS07; GHS08; GHS09 Biosynth W-109188
      GHS02; GHS09 Biosynth W-108749
      H225; H304; H315; H319; H335; H411 Biosynth W-109188
      H225; H411 Biosynth W-108749
      H225-H411 Alfa Aesar B20187
      P210; P261; P273; P301+P310; P305+P351+P338; P331 Biosynth W-109188
      P210; P273 Biosynth W-108749
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B20187
      Safety glasses, good ventilation. Neoprene gloves.Remove all sources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      699 (estimated with error: 39) NIST Spectra mainlib_63140, replib_1585, replib_107773, replib_114321
      708.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 107391; Active phase: Petrocol DH; Carrier gas: H2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Bohac, A., Capillary gas chromatography-mass spectrometry of all 93 acyclic octenes and their identification in fluid catalytic cracked gasoline, J. Chromatogr. A, 1025, 2004, 237-253.) NIST Spectra nist ri
      709.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 107391; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      710.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 107391; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      711.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 107391; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      711.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 107391; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      711.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 107391; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      712.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 107391; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      712.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 107391; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      713.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 107391; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      714.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 107391; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      715.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 107391; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      716.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 107391; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      717.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 107391; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      701.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 93 m; Column type: Capillary; Start T: 30 C; CAS no: 107391; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Bohac, A., Capillary gas chromatography-mass spectrometry of all 93 acyclic octenes and their identification in fluid catalytic cracked gasoline, J. Chromatogr. A, 1025, 2004, 237-253.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 107391; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      713 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 107391; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      714 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 107391; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      715.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 107391; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      716.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 107391; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      717.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 107391; Active phase: OV-3; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 6, 1983, 669-679.) NIST Spectra nist ri
      715 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 107391; Active phase: Squalane; Carrier gas: He; Substrate: Chromaton N-AW-HMDS; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases. Part II. Correlation between the retention index, physicochemical properties and molecular structure, Chromatographia, 13(2), 1980, 93-100.) NIST Spectra nist ri
      708 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 107391; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.E., Topological analysis of gas-liquid chromatographic behavior of alkenes, Anal. Chem., 49(6), 1977, 747-756.) NIST Spectra nist ri
      704 (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: 50 C; CAS no: 107391; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 50 C; CAS no: 107391; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., , 1967, 35-40., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 107391; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri
      707 (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: 70 C; CAS no: 107391; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      706 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 107391; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75.) NIST Spectra nist ri
      702 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 30 C; CAS no: 107391; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., , 1967, 35-40.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      710 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 107391; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri
      709 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 300 C; CAS no: 107391; Active phase: Petrocol DH; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum & Coal, 48(1), 2006, 1-14.) NIST Spectra nist ri
      708 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 107391; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 107391; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107391; 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
      705 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107391; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097.) NIST Spectra nist ri
      713 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 107391; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
      704 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 74.6 m; Column type: Capillary; Start T: 50 C; CAS no: 107391; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xu, Y., Capillary gas chromatographic analysis of individual hydrocarbons in catalytic cracking gasoline boiling below 100 C, Chin. J. Chromatogr., 7(2), 1989, 88-92.) NIST Spectra nist ri
      712 (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: 50 C; End T: 220 C; End time: 10 min; CAS no: 107391; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Makarov A.A.; Schrader, S.; Moeder, M., A new version of an additive scheme for the prediction of gas chromatographic retention indices of the 211 structural isomers of 4-nonylphenol, J. Chromatogr. A, 1216, 2009, 4097-4106.) NIST Spectra nist ri
      716 (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: 60 C; End T: 200 C; Start time: 2 min; CAS no: 107391; Active phase: SE-54; Data type: Normal alkane RI; Authors: Guan, Y.; Li, L.; Zhou, L., Live retention database for compound identification in capillary gas chromatography, Chin. J. Chromatogr., 13(5), 1995, 851-857.) NIST Spectra nist ri
    • Retention Index (Linear):

      708 (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: 107391; 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
      750 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 107391; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 101.4±0.0 °C at 760 mmHg
Vapour Pressure: 40.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.7±0.8 kJ/mol
Flash Point: -6.1±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.06
ACD/KOC (pH 5.5): 2545.40
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.06
ACD/KOC (pH 7.4): 2545.40
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 20.4±3.0 dyne/cm
Molar Volume: 155.5±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) = 4.08
Log Kow (Exper. database match) = 4.55
Exper. Ref: Chem Inspect Test Inst (1992)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 87.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -84.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 41.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -93.5 deg C
BP (exp database): 101 deg C
VP (exp database): 4.47E+01 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.04
log Kow used: 4.55 (expkow database)
no-melting pt equation used

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.992 mg/L

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

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.46E-001 atm-m3/mole
Group Method: 1.34E+000 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.513E+000 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.55 (exp database)
Log Kaw used: 1.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.066
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5102
Biowin2 (Non-Linear Model) : 0.4236
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7391 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5324 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5094
Biowin6 (MITI Non-Linear Model): 0.5620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0625
Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8299
BioHC Half-Life (days) : 6.7589

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor p

x

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