ChemSpider 2D Image | 3-Hexanylbenzene | C12H18


  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID19350

More details:

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

3-Hexanylbenzene [ACD/IUPAC Name]
3-Hexanylbenzène [French] [ACD/IUPAC Name]
3-Hexanylbenzol [German] [ACD/IUPAC Name]
Benzene, (1-ethylbutyl)- [ACD/Index Name]
Hexane, 3-phenyl-
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1227 (estimated with error: 55) NIST Spectra mainlib_34754, replib_5847
      1352.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 4468422; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Doring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 316, 1974, 1-12.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1352 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 4468422; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 342, 1997, 113-122.) 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: 213.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.1±0.8 kJ/mol
Flash Point: 74.2±8.5 °C
Index of Refraction: 1.487
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2038.66
ACD/KOC (pH 5.5): 8136.27
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2038.66
ACD/KOC (pH 7.4): 8136.27
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 189.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -55.4 deg C
    BP  (exp database):  209 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.181
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-002  atm-m3/mole
   Group Method:   3.46E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8530
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4098
   Biowin6 (MITI Non-Linear Model):   0.5078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4146
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2262
     BioHC Half-Life (days)     :  16.8364

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28.1 Pa (0.211 mm Hg)
  Log Koa (Koawin est  ): 4.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  2.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-006 
       Mackay model           :  8.53E-006 
       Octanol/air (Koa) model:  1.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6062 E-12 cm3/molecule-sec
      Half-Life =     0.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5627
      Log Koc:  3.750 

 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 = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.0346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.321  hours
    Half-Life from Model Lake :      121.2  hours   (5.051 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.72  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    50.82  percent
    Total to Air:               44.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            22.1         1000       
   Water     14.2            360          1000       
   Soil      69.1            720          1000       
   Sediment  13.7            3.24e+003    0          
     Persistence Time: 425 hr


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