Hexadecane C16H34 structure

Flashcard maker : Matilda Campbell

C16H34 structure
Molecular Formula C16H34
Average mass 226.441 Da
Density 0.8±0.1 g/cm3
Boiling Point 286.6±3.0 °C at 760 mmHg
Flash Point 135.0±0.0 °C
Molar Refractivity 76.2±0.3 cm3
Polarizability 30.2±0.5 10-24cm3
Surface Tension 27.3±3.0 dyne/cm
Molar Volume 292.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      18 °C Alfa Aesar
      18 °C Oxford University Chemical Safety Data (No longer updated) More details
      18.1 °C Jean-Claude Bradley Open Melting Point Dataset 19586
      18 °C Jean-Claude Bradley Open Melting Point Dataset 14590, 15838, 8065
      18 °C Alfa Aesar 43283, A10322, 44511
      0.7733 °C LabNetwork LN00010891
      18.17 °C FooDB FDB011952
    • Experimental Boiling Point:

      287 °C Alfa Aesar
      287 °C Oxford University Chemical Safety Data (No longer updated) More details
      287 °C Alfa Aesar 43283, A10322, 44511
      287 °C (Literature) LabNetwork LN00010891
      0.1 °C / 105 mmHg (53.1807 °C / 760 mmHg)
      FooDB FDB011952
    • Experimental Flash Point:

      17 °C TCI S0288, H0066
      135 °C Oxford University Chemical Safety Data (No longer updated) More details
      135 °C Alfa Aesar
      135 °F (57.2222 °C)
      Alfa Aesar 43283, A10322, 44511
      136 °C LabNetwork LN00010891
    • Experimental Gravity:

      20 g/mL Merck Millipore 3467
      20 g/l Merck Millipore 3467, 820633
      0.7733 g/mL Alfa Aesar 43283, A10322, 44511
    • Experimental Refraction Index:

      1.4345 Alfa Aesar A10322, 44511, 43283
    • Experimental Solubility:

      Soluble in ethanol Alfa Aesar 43283
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Substances to be avoided include strong oxidizing agents. Combustible. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar 43283, 44511
      26-37-60 Alfa Aesar A10322
      36/38 Alfa Aesar 43283, 44511, A10322
      H315-H319 Alfa Aesar 43283, 44511, A10322
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar 43283, 44511, A10322
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 43283, 44511, A10322
      WARNING: Irritates skin and eyes Alfa Aesar 43283, 44511, A10322
  • 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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