ChemSpider 2D Image | 1-Isopropylcyclohexene | C9H16

1-Isopropylcyclohexene

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID454558

More details:

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

1-(propan-2-yl)cyclohex-1-ene
1-Isopropylcyclohexen [German] [ACD/IUPAC Name]
1-Isopropylcyclohexene [ACD/IUPAC Name]
1-Isopropylcyclohexène [French] [ACD/IUPAC Name]
4292-04-0 [RN]
Cyclohexene, 1-(1-methylethyl)- [ACD/Index Name]
1-ISOPROPY-1-CYCLOHEXENE
1-isopropyl cyclohexene
1-ISOPROPYL-1-CYCLOHEXENE
1-Isopropylcyclohex-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

287733_ALDRICH [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      926 (estimated with error: 39) NIST Spectra mainlib_367027
      922.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 64 m; Column type: Capillary; Start T: 80 C; CAS no: 4292040; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      919.4 (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: 80 C; CAS no: 4292040; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      929 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 4292040; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      933 (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: 100 C; CAS no: 4292040; Active phase: Squalane; Carrier gas: Nitrogen or helium; Data type: Kovats RI; Authors: Rang, S.; Orav, A.; Kuningas, K.; Eisen, O., Capillary Gas Chromatography of Monosubstituted Cyclopentenes and Cyclohexenes, Chromatographia, 10(3), 1977, 115-122.) NIST Spectra nist ri
      962 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 4292040; Active phase: Apiezon L; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      972 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 120 C; CAS no: 4292040; Active phase: Apiezon L; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      922.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 4292040; Active phase: Squalane; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      928.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 4292040; Active phase: Squalane; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      1038 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 4292040; Active phase: PEG-20M; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1045 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 4292040; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1055 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 4292040; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1064 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 4292040; Active phase: PEG 4000; Carrier gas: Nitrogen or Helium; Data type: Kovats RI; Authors: Rang, S.; Orav, A.; Kuningas, K.; Eisen, O., Capillary Gas Chromatography of Monosubstituted Cyclopentenes and Cyclohexenes, Chromatographia, 10(3), 1977, 115-122., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 4292040; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1073 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 4292040; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1058.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 4292040; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      1069.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 4292040; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      1082.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 4292040; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri

    • Retention Index (Linear):

      924 (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: 4292040; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 152.7±7.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.3±0.8 kJ/mol
Flash Point: 31.8±6.6 °C
Index of Refraction: 1.461
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 683.75
ACD/KOC (pH 5.5): 3722.37
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 683.75
ACD/KOC (pH 7.4): 3722.37
Polar Surface Area: 0 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 149.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.754
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  0.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3778
   Biowin6 (MITI Non-Linear Model):   0.4633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0425
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9354
     BioHC Half-Life (days)     :   8.6183

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  731 Pa (5.48 mm Hg)
  Log Koa (Koawin est  ): 3.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-009 
       Octanol/air (Koa) model:  8.63E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-007 
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  6.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2983 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.38E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 2.701 (BCF = 502.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.141  hours
    Half-Life from Model Lake :      105.9  hours   (4.413 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.94  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    31.10  percent
    Total to Air:               67.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.323           0.518        1000       
   Water     36.3            360          1000       
   Soil      51.7            720          1000       
   Sediment  11.6            3.24e+003    0          
     Persistence Time: 168 hr

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