ChemSpider 2D Image | Isobutylcyclohexane | C10H20

Isobutylcyclohexane

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID14755

More details:






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

1678-98-4 [RN]
216-839-2 [EINECS]
Cyclohexane, (2-methylpropyl)- [ACD/Index Name]
Cyclohexane, isobutyl-
Isobutylcyclohexan [German] [ACD/IUPAC Name]
Isobutylcyclohexane [ACD/IUPAC Name]
Isobutylcyclohexane [French] [ACD/IUPAC Name]
MFCD00013767 [MDL number]
(2-Methylpropyl)cyclohexane
(2-Methyl-propyl)-cyclohexane
More...

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

NSC74187 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1015 (estimated with error: 39) NIST Spectra mainlib_114285, replib_139595, replib_155366, replib_3672
      986.45 (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: 1678984; 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
      1008.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 1678984; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1019.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 1678984; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1005 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1678984; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l'etude de la composition des fractions moyennes d'un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1678984; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 8, 1970, 95-102.) NIST Spectra nist ri
      992 (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: 1678984; 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
      998 (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: 1678984; 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
      983 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 1678984; 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
      1038 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 1678984; 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
      1043 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 70 C; CAS no: 1678984; 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
      1048 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 1678984; 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 (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: 1678984; 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: 1678984; 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
    • Retention Index (Normal Alkane):

      1039.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 5 min; CAS no: 1678984; Active phase: SPB-1; Phase thickness: 4 um; Data type: Normal alkane RI; Authors: de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Identification of volatiles generated by potato tubers (Solanum tuberosum CV: Maris Piper) infected by Erwinia carotovora, Bacillus polymyxa and Arthrobacter sp., Plant Pathol., 48, 1999, 345-351.) NIST Spectra nist ri
      985.6 (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: 1678984; 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
      990 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; CAS no: 1678984; Active phase: OV-101; Data type: Normal alkane RI; Authors: Bazul'chik, V.V., Gas-liquid chromatographic investigation of natural monoterpenoids and their synthetic analogues, Zh. Anal. Khim., 43, 1988, 1494-1496.) 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: 171.3±0.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.1±0.8 kJ/mol
Flash Point: 48.3±11.7 °C
Index of Refraction: 1.434
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2615.21
ACD/KOC (pH 5.5): 9724.03
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2615.21
ACD/KOC (pH 7.4): 9724.03
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 177.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95 deg C
    BP  (exp database):  171.3 deg C
    VP  (exp database):  4.83E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.321
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-001  atm-m3/mole
   Group Method:   1.12E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  1.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4055
   Biowin6 (MITI Non-Linear Model):   0.4745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0235
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1244
     BioHC Half-Life (days)     :  13.3183

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  644 Pa (4.83 mm Hg)
  Log Koa (Koawin est  ): 3.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-009 
       Octanol/air (Koa) model:  7.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-007 
       Mackay model           :  3.73E-007 
       Octanol/air (Koa) model:  5.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8091 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 3.145 (BCF = 1395)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.792 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.688 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    47.92  percent
    Total to Air:               51.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.67            17.3         1000       
   Water     27.4            360          1000       
   Soil      35.3            720          1000       
   Sediment  30.6            3.24e+003    0          
     Persistence Time: 220 hr




                    

Click to predict properties on the Chemicalize site






Advertisement