ChemSpider 2D Image | Heptane | C7H16

Heptane

  • Molecular FormulaC7H16
  • Average mass100.202 Da
  • Monoisotopic mass100.125198 Da
  • ChemSpider ID8560

More details:



Featured data source



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

142-82-5 [RN]
Heptan [German] [ACD/IUPAC Name]
Heptane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Heptane [French] [ACD/Index Name] [ACD/IUPAC Name]
n-heptane
205-563-8 [EINECS]
Dipropyl methane
Dipropylmethane
More...

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

154873_ALDRICH [DBID]
15674_RIEDEL [DBID]
15677_RIEDEL [DBID]
246654_ALDRICH [DBID]
32004_RIEDEL [DBID]
32287_RIEDEL [DBID]
34495_RIEDEL [DBID]
34873_SIAL [DBID]
442677_SUPELCO [DBID]
494526_ALDRICH [DBID]
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 98.8±3.0 °C at 760 mmHg
Vapour Pressure: 45.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±0.0 kJ/mol
Flash Point: -1.1±0.0 °C
Index of Refraction: 1.394
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1501.91
ACD/KOC (pH 5.5): 6537.92
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1501.91
ACD/KOC (pH 7.4): 6537.92
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 21.6±3.0 dyne/cm
Molar Volume: 144.1±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) =  3.78
    Log Kow (Exper. database match) =  4.66
       Exper. Ref:  Miller,MM et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90.6 deg C
    BP  (exp database):  98.5 deg C
    VP  (exp database):  4.60E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.554
       log Kow used: 4.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.4 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6374 mg/L
    Wat Sol (Exper. database match) =  3.40
       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 :   2.27E+000  atm-m3/mole
   Group Method:   2.39E+000  atm-m3/mole
   Exper Database: 2.00E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (exp database)
  Log Kaw used:  1.913  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.747
      Log Koa (experimental database):  2.950

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2761  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6619
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7385
     BioHC Half-Life (days)     :   5.4758

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.13E+003 Pa (46 mm Hg)
  Log Koa (Exp database): 2.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-010 
       Octanol/air (Koa) model:  2.19E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-008 
       Mackay model           :  3.91E-008 
       Octanol/air (Koa) model:  1.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8713 E-12 cm3/molecule-sec
      Half-Life =     1.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 2.888 (BCF = 773)
       log Kow used: 4.66 (expkow database)

 Volatilization from Water:
    Henry LC:  2 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.022  hours
    Half-Life from Model Lake :      95.09  hours   (3.962 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.91  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    38.71  percent
    Total to Air:               61.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.8            35.9         1000       
   Water     44.8            208          1000       
   Soil      16.1            416          1000       
   Sediment  15.2            1.87e+003    0          
     Persistence Time: 108 hr




                    

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