Vinylcyclopentane C7H12 structure

Flashcard maker : Kenneth Wheeler

Molecular FormulaC7H12
Average mass96.170 Da
Density0.9┬▒0.1 g/cm3
Boiling Point98.1┬▒7.0 °C at 760 mmHg
Flash Point10.0┬▒0.0 °C
Molar Refractivity33.8┬▒0.3 cm3
Polarizability13.4┬▒0.5 10-24cm3
Surface Tension29.3┬▒3.0 dyne/cm
Molar Volume109.6┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      97 ┬░C Alfa Aesar
      97 ┬░C Alfa Aesar H26230
    • Experimental Flash Point:

      10 ┬░C Alfa Aesar
      10 ┬░C Alfa Aesar
      10 ┬░F (-12.2222 ┬░C)
      Alfa Aesar H26230
    • Experimental Gravity:

      0.704 g/mL Alfa Aesar H26230
    • Experimental Refraction Index:

      1.436 Alfa Aesar H26230
  • Miscellaneous
    • Safety:

      11 Alfa Aesar H26230
      3 Alfa Aesar H26230
      33 Alfa Aesar H26230
      Danger Alfa Aesar H26230
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar H26230
      FLAMMABLE Alfa Aesar H26230
      H225 Alfa Aesar H26230
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar H26230
  • Gas Chromatography
    • Retention Index (Kovats):

      750 (estimated with error: 39) NIST Spectra mainlib_842, replib_291781
      731.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 55 m; Column type: Capillary; Start T: 100 C; CAS no: 3742345; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Anders, G.; Anders, K.; Engewald, W., Identification of non-branched alkenylcycloalkanes with a terminal double bond from retention index increments, Chromatographia, 20(2), 1985, 83-86.) NIST Spectra nist ri
      727 (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: 80 C; CAS no: 3742345; 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
      738 (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: 3742345; 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
      713.8 (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: 3742345; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      717.6 (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: 50 C; CAS no: 3742345; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      710 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      715 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      719 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      722 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      727 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3742345; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      737 (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: 3742345; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
    • Retention Index (Linear):

      716 (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: 3742345; 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

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

Density: 0.9┬▒0.1 g/cm3
Boiling Point: 98.1┬▒7.0 °C at 760 mmHg
Vapour Pressure: 46.4┬▒0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.4┬▒0.8 kJ/mol
Flash Point: 10.0┬▒0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 33.8┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.71
ACD/KOC (pH 5.5): 1481.25
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.71
ACD/KOC (pH 7.4): 1481.25
Polar Surface Area: 0 Å2
Polarizability: 13.4┬▒0.5 10-24cm3
Surface Tension: 29.3┬▒3.0 dyne/cm
Molar Volume: 109.6┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 102.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -74.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 38.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 38.89
 log Kow used: 3.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 48.361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.32E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.249E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.46 (KowWin est)
 Log Kaw used: 0.732 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.728
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7018
 Biowin2 (Non-Linear Model) : 0.8379
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
 Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5359
 Biowin6 (MITI Non-Linear Model): 0.6573
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1749
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8521
 BioHC Half-Life (days) : 7.1144

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.87E+003 Pa (36.5 mm Hg)
 Log Koa (Koawin est ): 2.728
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.16E-010 
 Octanol/air (Koa) model: 1.31E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.23E-008 
 Mackay model : 4.93E-008 
 Octanol/air (Koa) model: 1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.7958 E-12 cm3/molecule-sec
 Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.037 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): 3.58E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 280.7
 Log Koc: 2.448 

 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 = 1.962 (BCF = 91.57)
 log Kow used: 3.46 (estimated)

 Volatilization from Water:
 Henry LC: 0.132 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.005 hours
 Half-Life from Model Lake : 93.19 hours (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.16 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.47 percent
 Total to Air: 91.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.25 5.97 1000 
 Water 70 360 1000 
 Soil 19.9 720 1000 
 Sediment 2.86 3.24e+003 0 
 Persistence Time: 87.9 hr




 

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