1-Ethyl-1-methylcyclohexane C9H18 structure

Flashcard maker : Ben Stevenson

Molecular Formula C9H18
Average mass 126.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 152.2±0.0 °C at 760 mmHg
Flash Point 29.2±11.7 °C
Molar Refractivity 41.6±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 26.4±3.0 dyne/cm
Molar Volume 162.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      953 (estimated with error: 39) NIST Spectra mainlib_2482, replib_118771
      901.5 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 4926903; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      903 (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: 4926903; 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
      905 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 35 C; CAS no: 4926903; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      908 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 45 C; CAS no: 4926903; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      909 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 4926903; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      912 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 58 C; CAS no: 4926903; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      915 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 68 C; CAS no: 4926903; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      935 (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: 1 K/min; Start T: 60 C; CAS no: 4926903; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 24(2), 1971, 88-94.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      902 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 4926903; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      901 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4926903; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 22(10), 1999, 565-588.) NIST Spectra nist ri
      897 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 4926903; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      905 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 4926903; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
    • Retention Index (Linear):

      907.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 130 C; CAS no: 4926903; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 24, 2001, 213-220.) NIST Spectra nist ri
      903 (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: 4926903; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 152.2±0.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.3±0.8 kJ/mol
Flash Point: 29.2±11.7 °C
Index of Refraction: 1.426
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1953.80
ACD/KOC (pH 5.5): 7892.39
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1953.80
ACD/KOC (pH 7.4): 7892.39
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 162.4±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) = 4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.66 (Mean VP of Antoine & Grain methods)
 BP (exp database): 152.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.68
 log Kow used: 4.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.97E-001 atm-m3/mole
 Group Method: 6.58E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.103E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.54 (KowWin est)
 Log Kaw used: 1.388 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.152
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5035
 Biowin2 (Non-Linear Model) : 0.3759
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5122 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5531
 Biowin6 (MITI Non-Linear Model): 0.7173
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2314
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4808
 BioHC Half-Life (days) : 30.2525

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 569 Pa (4.27 mm Hg)
 Log Koa (Koawin est ): 3.152
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.27E-009 
 Octanol/air (Koa) model: 3.48E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.9E-007 
 Mackay model : 4.22E-007 
 Octanol/air (Koa) model: 2.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.5486 E-12 cm3/molecule-sec
 Half-Life = 1.251 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.014 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.06E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 781.2
 Log Koc: 2.893 

 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 = 2.794 (BCF = 622.5)
 log Kow used: 4.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.597 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.148 hours
 Half-Life from Model Lake : 106.7 hours (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.68 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 34.91 percent
 Total to Air: 64.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12 30 1000 
 Water 36.6 900 1000 
 Soil 21.3 1.8e+003 1000 
 Sediment 30.1 8.1e+003 0 
 Persistence Time: 212 hr




 

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