ChemSpider 2D Image | Octane | C8H18

Octane

  • Molecular FormulaC8H18
  • Average mass114.229 Da
  • Monoisotopic mass114.140854 Da
  • ChemSpider ID349

More details:



Featured data source



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

17252-77-6 [RN]
241-285-3 [EINECS]
Heptane, methyl-
Methylheptane, 2-
n-Octane
Octan [German] [ACD/IUPAC Name]
Octane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Octane [French] [ACD/Index Name] [ACD/IUPAC Name]
Oktanen [Dutch]
Ottani [Italian]
More...

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

296988_ALDRICH [DBID]
412236_ALDRICH [DBID]
442698_SUPELCO [DBID]
657042_ALDRICH [DBID]
74820_FLUKA [DBID]
74821_FLUKA [DBID]
74830_FLUKA [DBID]
AI3-28789 [DBID]
bmse000480 [DBID]
c0044 [DBID]
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 126.4±3.0 °C at 760 mmHg
Vapour Pressure: 14.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.4±0.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.402
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3824.96
ACD/KOC (pH 5.5): 12765.49
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3824.96
ACD/KOC (pH 7.4): 12765.49
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 160.6±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) =  4.27
    Log Kow (Exper. database match) =  5.18
       Exper. Ref:  Miller,MM et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56.8 deg C
    BP  (exp database):  125.6 deg C
    VP  (exp database):  1.41E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.152
       log Kow used: 5.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.66 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8731 mg/L
    Wat Sol (Exper. database match) =  0.66
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E+000  atm-m3/mole
   Group Method:   3.38E+000  atm-m3/mole
   Exper Database: 3.21E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (exp database)
  Log Kaw used:  2.118  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.062
      Log Koa (experimental database):  3.350

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5434  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6696
   Biowin6 (MITI Non-Linear Model):   0.8634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8049
     BioHC Half-Life (days)     :   6.3805

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.88E+003 Pa (14.1 mm Hg)
  Log Koa (Exp database): 3.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-009 
       Octanol/air (Koa) model:  5.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-008 
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  4.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2844 E-12 cm3/molecule-sec
      Half-Life =     1.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 3.289 (BCF = 1944)
       log Kow used: 5.18 (expkow database)

 Volatilization from Water:
    Henry LC:  3.21 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.091  hours
    Half-Life from Model Lake :      101.5  hours   (4.23 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.94  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    51.46  percent
    Total to Air:               48.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.3            29.6         1000       
   Water     31.5            208          1000       
   Soil      21.5            416          1000       
   Sediment  32.7            1.87e+003    0          
     Persistence Time: 151 hr




                    

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