ChemSpider 2D Image | Hexadecane | C16H34

Hexadecane

  • Molecular FormulaC16H34
  • Average mass226.441 Da
  • Monoisotopic mass226.266052 Da
  • ChemSpider ID10540

More details:






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

208-878-9 [EINECS]
544-76-3 [RN]
629-50-5 [RN]
cetane
Hexadecan [German] [ACD/IUPAC Name]
Hexadecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Hexadécane [French] [ACD/IUPAC Name]
n-cetane
n-Hexadecane
(1s)-2-{[{[(2r)-2,3-Dihydroxypropyl]oxy}(Hydroxy)phosphoryl]oxy}-1-[(Palmitoyloxy)methyl]ethyl Stearate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F8Z00SHP6Q [DBID]
296317_ALDRICH [DBID]
297879_ALDRICH [DBID]
44010_FLUKA [DBID]
44030_FLUKA [DBID]
442671_SUPELCO [DBID]
442679_SUPELCO [DBID]
442700_SUPELCO [DBID]
46169_RIEDEL [DBID]
52209_FLUKA [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1612 (estimated with error: 39) NIST Spectra mainlib_228773, replib_53466, replib_62249, replib_107738, replib_114191, replib_285303
    • Retention Index (Lee):

      268.29 (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: 544763; 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
      272.02 (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: 544763; 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):

      1600 (Column class: All column type... (show more) s; CAS no: 544763; 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: 286.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.5±0.8 kJ/mol
Flash Point: 135.0±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.26
ACD/LogD (pH 5.5): 8.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1346221.50
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1346221.50
Polar Surface Area: 0 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 292.6±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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00696  (Modified Grain method)
    MP  (exp database):  18.1 deg C
    BP  (exp database):  286.8 deg C
    VP  (exp database):  1.43E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0009193
       log Kow used: 8.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0009 mg/L (25 deg C)
        Exper. Ref:  SUTTON,C & CALDER,JA (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7516e-005 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  SUTTON,C & CALDER,JA (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E+001  atm-m3/mole
   Group Method:   5.35E+001  atm-m3/mole
   Exper Database: 4.73E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  1.286  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2954  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7311
   Biowin6 (MITI Non-Linear Model):   0.8849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3361
     BioHC Half-Life (days)     :  21.6801

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 6.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  2.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5888 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.786E+004
      Log Koc:  4.832 

 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 = 1.667 (BCF = 46.49)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.473 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.537  hours
    Half-Life from Model Lake :        143  hours   (5.956 days)

 Removal In Wastewater Treatment:
    Total removal:              94.34  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.49  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.646           10.3         1000       
   Water     5.71            208          1000       
   Soil      29.9            416          1000       
   Sediment  63.8            1.87e+003    0          
     Persistence Time: 670 hr




                    

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