ChemSpider 2D Image | cis-Cyclooctene | C8H14

cis-Cyclooctene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID553642
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

cis-Cyclooctene
(1Z)-Cycloocten [German] [ACD/IUPAC Name]
(1Z)-Cyclooctene [ACD/IUPAC Name]
(1Z)-Cyclooctène [French] [ACD/IUPAC Name]
(Z)-Cyclooctene
Cyclooctene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclooctene, (1Z)- [ACD/Index Name]
Cyclooctene, (Z)-
(7E)-cyclooctene
(7Z)-cyclooctene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

125482_ALDRICH [DBID]
29648_FLUKA [DBID]
AI3-26693 [DBID]
NCIOpen2_000391 [DBID]
NSC 72425 [DBID]
NSC72425 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      941 (estimated with error: 39) NIST Spectra mainlib_228931, mainlib_113472, replib_49929, replib_27636, replib_194182
      904.8 (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: 100 C; CAS no: 931873; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 23(8), 1987, 590-594.) NIST Spectra nist ri
      883 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 42.5 C; CAS no: 931873; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631.) NIST Spectra nist ri
      895 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 931873; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 931873; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri
      913 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 931873; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) 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: 143.2±7.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.5±0.8 kJ/mol
Flash Point: 25.0±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.25
ACD/KOC (pH 5.5): 2187.02
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.25
ACD/KOC (pH 7.4): 2187.02
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 135.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12 deg C
    BP  (exp database):  138 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.54
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-001  atm-m3/mole
   Group Method:   1.02E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.306E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  0.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.6943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0310
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0091
     BioHC Half-Life (days)     :  10.2118

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E+003 Pa (8.03 mm Hg)
  Log Koa (Koawin est  ): 3.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-009 
       Octanol/air (Koa) model:  4.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.24E-007 
       Octanol/air (Koa) model:  3.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3498 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 2.336 (BCF = 216.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.076  hours
    Half-Life from Model Lake :      99.77  hours   (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.10  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.82  percent
    Total to Air:               82.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.924           1.02         1000       
   Water     50.7            360          1000       
   Soil      42.7            720          1000       
   Sediment  5.67            3.24e+003    0          
     Persistence Time: 121 hr




                    

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