ChemSpider 2D Image | Pentane | C5H12

Pentane

  • Molecular FormulaC5H12
  • Average mass72.149 Da
  • Monoisotopic mass72.093903 Da
  • ChemSpider ID7712

More details:



Featured data source



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

109-66-0 [RN]
203-692-4 [EINECS]
N-PENTANE
Pentan [German] [ACD/IUPAC Name]
Pentane [ACD/Index Name] [ACD/IUPAC Name]
Pentane [French] [ACD/Index Name] [ACD/IUPAC Name]
syn-pentane
CH3-[CH2]3-CH3 [Formula]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

154954_ALDRICH [DBID]
158941_ALDRICH [DBID]
16504_RIEDEL [DBID]
236705_ALDRICH [DBID]
32288_RIEDEL [DBID]
34497_RIEDEL [DBID]
34894_RIEDEL [DBID]
34956_SIAL [DBID]
442746_SUPELCO [DBID]
76866_FLUKA [DBID]
More...

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

Density: 0.6±0.1 g/cm3
Boiling Point: 35.2±3.0 °C at 760 mmHg
Vapour Pressure: 526.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.9±0.8 kJ/mol
Flash Point: -49.4±0.0 °C
Index of Refraction: 1.371
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.40
ACD/KOC (pH 5.5): 1111.85
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.40
ACD/KOC (pH 7.4): 1111.85
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 111.1±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) =  2.80
    Log Kow (Exper. database match) =  3.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  513  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -129.7 deg C
    BP  (exp database):  36 deg C
    VP  (exp database):  5.14E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.76
       log Kow used: 3.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  38 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.52 mg/L
    Wat Sol (Exper. database match) =  38.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E+000  atm-m3/mole
   Group Method:   1.20E+000  atm-m3/mole
   Exper Database: 1.25E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.787E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (exp database)
  Log Kaw used:  1.708  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.682
      Log Koa (experimental database):  1.960

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3381  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0127  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6466
   Biowin6 (MITI Non-Linear Model):   0.8545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4372
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6056
     BioHC Half-Life (days)     :   4.0332

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.85E+004 Pa (514 mm Hg)
  Log Koa (Exp database): 1.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-011 
       Octanol/air (Koa) model:  2.24E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-009 
       Mackay model           :  3.5E-009 
       Octanol/air (Koa) model:  1.79E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0452 E-12 cm3/molecule-sec
      Half-Life =     2.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8672  hours   (52.03 min)
    Half-Life from Model Lake :      80.68  hours   (3.362 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.80  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.53  percent
    Total to Air:               94.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.1            65.2         1000       
   Water     54              208          1000       
   Soil      2.49            416          1000       
   Sediment  1.33            1.87e+003    0          
     Persistence Time: 90.2 hr




                    

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