2,3-Dimethyl-1-hexene C8H16 structure

C8H16 structure
Molecular Formula C8H16
Average mass 112.213 Da
Density 0.7±0.1 g/cm3
Boiling Point 112.1±7.0 °C at 760 mmHg
Flash Point 6.7±8.1 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 20.8±3.0 dyne/cm
Molar Volume 155.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      720 (estimated with error: 39) NIST Spectra mainlib_231889, replib_113460
      746.7 (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: 16746864; 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
      748 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 16746864; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      749 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 16746864; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      751 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 16746864; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      748.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 16746864; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      750 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 16746864; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      747 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Start T: 40 C; CAS no: 16746864; Active phase: HP-PONA; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 7(9), 1984, 542-544., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 40 C; CAS no: 16746864; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 7(9), 1984, 542-544.) NIST Spectra nist ri
      737.5 (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: 16746864; 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
      739.1 (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: 16746864; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      740.6 (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: 16746864; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      739 (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: 16746864; 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 type: Capillary; Start T: 50 C; CAS no: 16746864; 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
      741 (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: 16746864; 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 diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 16746864; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont’eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., 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: 16746864; 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
    • Retention Index (Normal Alkane):

      747 (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: 16746864; 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
      741 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16746864; 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
      751 (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: 16746864; 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
      739 (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: 16746864; 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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 112.1±7.0 °C at 760 mmHg
Vapour Pressure: 26.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.6±0.8 kJ/mol
Flash Point: 6.7±8.1 °C
Index of Refraction: 1.410
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.77
ACD/KOC (pH 5.5): 3180.24
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.77
ACD/KOC (pH 7.4): 3180.24
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 155.9±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) = 4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -90.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 28 (Mean VP of Antoine & Grain methods)
 BP (exp database): 110.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.476
 log Kow used: 4.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.889 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.363E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.12 (KowWin est)
 Log Kaw used: 1.484 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.636
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6941
 Biowin2 (Non-Linear Model) : 0.8046
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9512 (weeks )
 Biowin4 (Primary Survey Model) : 3.6858 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4401
 Biowin6 (MITI Non-Linear Model): 0.5401
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3365
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6096
 BioHC Half-Life (days) : 4.0703

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.52E+003 Pa (26.4 mm Hg)
 Log Koa (Koawin est ): 2.636
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.52E-010 
 Octanol/air (Koa) model: 1.06E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.08E-008 
 Mackay model : 6.82E-008 
 Octanol/air (Koa) model: 8.49E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 56.8186 E-12 cm3/molecule-sec
 Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.259 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 4.95E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 380.8
 Log Koc: 2.581 

 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 = 2.470 (BCF = 294.9)
 log Kow used: 4.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.746 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.082 hours
 Half-Life from Model Lake : 100.6 hours (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.71 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 20.75 percent
 Total to Air: 78.89 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.62 3.77 1000 
 Water 68.2 360 1000 
 Soil 15.9 720 1000 
 Sediment 11.3 3.24e+003 0 
 Persistence Time: 89.9 hr




 

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