ChemSpider 2D Image | Dodecane | C12H26

Dodecane

  • Molecular FormulaC12H26
  • Average mass170.335 Da
  • Monoisotopic mass170.203445 Da
  • ChemSpider ID7890

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Featured data source



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

112-40-3 [RN]
300-199-7 [EINECS]
Dodecan [German] [ACD/IUPAC Name]
Dodecane [ACD/Index Name] [ACD/IUPAC Name]
Dodécane [French] [ACD/IUPAC Name]
N-Dodecan [German]
n-Dodecane
4-01-00-00498 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

297879_ALDRICH [DBID]
44010_FLUKA [DBID]
44030_FLUKA [DBID]
442671_SUPELCO [DBID]
BRN 1697175 [DBID]
C08374 [DBID]
CCRIS 661 [DBID]
CHEBI:28817 [DBID]
D12 [DBID]
D221104_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1214 (estimated with error: 39) NIST Spectra mainlib_291499, replib_22004, replib_107687, replib_229003
    • Retention Index (Lee):

      209.9 (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: 112403; 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
      200.12 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 112403; 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
      202.83 (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: 112403; 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):

      1200 (Column class: All column type... (show more) s; CAS no: 112403; 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: 216.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.4±0.8 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79930.38
ACD/KOC (pH 5.5): 112445.22
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79930.38
ACD/KOC (pH 7.4): 112445.22
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 226.6±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) =  6.23
    Log Kow (Exper. database match) =  6.10
       Exper. Ref:  Coates,M et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.236  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9.6 deg C
    BP  (exp database):  216.3 deg C
    VP  (exp database):  1.35E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1099
       log Kow used: 6.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0037 mg/L (25 deg C)
        Exper. Ref:  KERTES,AS (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092579 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  KERTES,AS (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E+000  atm-m3/mole
   Group Method:   1.34E+001  atm-m3/mole
   Exper Database: 8.24E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (exp database)
  Log Kaw used:  2.527  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4194  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7004
   Biowin6 (MITI Non-Linear Model):   0.8746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3014
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0705
     BioHC Half-Life (days)     :  11.7613

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 3.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  9.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  7.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9366 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 2.497 (BCF = 314.1)
       log Kow used: 6.10 (expkow database)

 Volatilization from Water:
    Henry LC:  8.24 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.332  hours
    Half-Life from Model Lake :        124  hours   (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.94  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.00  percent
    Total to Air:               40.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.49            18.1         1000       
   Water     12.2            208          1000       
   Soil      21.5            416          1000       
   Sediment  62.8            1.87e+003    0          
     Persistence Time: 355 hr




                    

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