ChemSpider 2D Image | Pentadecane | C15H32

Pentadecane

  • Molecular FormulaC15H32
  • Average mass212.415 Da
  • Monoisotopic mass212.250397 Da
  • ChemSpider ID11885

More details:



Featured data source



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

629-62-9 [RN]
n-Pentadecane
Pentadecan [German] [ACD/IUPAC Name]
Pentadecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Pentadécane [French] [ACD/IUPAC Name]
211-098-1 [EINECS]
4-01-00-00529 [Beilstein]
CH3(CH2)13CH3
CH3-[CH2]13-CH3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442700_SUPELCO [DBID]
76509_FLUKA [DBID]
76510_FLUKA [DBID]
BRN 1698194 [DBID]
C08388 [DBID]
CHEBI:28897 [DBID]
ghl.PDMitscherleg0.43 [DBID]
HSDB 5729 [DBID]
MFCD00008990 [DBID]
NSC 172781 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-MUS LD50 3494 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10336
      Danger Alfa Aesar A10336
      H304 Alfa Aesar A10336
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P301+P310-P331-P405-P501a Alfa Aesar A10336
  • Gas Chromatography
    • Retention Index (Kovats):

      1512 (estimated with error: 39) NIST Spectra mainlib_232906, replib_22620, replib_34728, replib_107761
    • Retention Index (Lee):

      264.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 629629; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      252.61 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629629; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      256.12 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629629; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1500 (Column class: All column type... (show more) s; CAS no: 629629; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) 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: 270.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 132.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 8.29
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 769093.56
ACD/LogD (pH 7.4): 8.29
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 769093.56
Polar Surface Area: 0 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 276.1±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  9.9 deg C
    BP  (exp database):  270.6 deg C
    VP  (exp database):  3.43E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002866
       log Kow used: 7.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.6e-005 mg/L (25 deg C)
        Exper. Ref:  COATES,M ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028271 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  COATES,M ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E+001  atm-m3/mole
   Group Method:   3.79E+001  atm-m3/mole
   Exper Database: 1.26E+01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  2.712  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8633
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3264  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7234
   Biowin6 (MITI Non-Linear Model):   0.8824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3794
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2697
     BioHC Half-Life (days)     :  18.6063

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.457 Pa (0.00343 mm Hg)
  Log Koa (Koawin est  ): 4.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-006 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000237 
       Mackay model           :  0.000525 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1757 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 2.340 (BCF = 218.9)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  12.6 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.92  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    65.87  percent
    Total to Air:               32.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.778           11.6         1000       
   Water     5.88            208          1000       
   Soil      28.9            416          1000       
   Sediment  64.5            1.87e+003    0          
     Persistence Time: 653 hr




                    

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