PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Dodecane | C12H26

Dodecane

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

More details:






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

112-40-3 [RN]
219-440-1 [EINECS]
300-199-7 [EINECS]
Dodecan [German] [ACD/IUPAC Name]
Dodecane [ACD/Index Name] [ACD/IUPAC Name]
Dodécane [French] [ACD/IUPAC Name]
MFCD00008969 [MDL number]
N-Dodecan [German]
n-Dodecane
More...

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

11A386X1QH [DBID]
JR2125000 [DBID]
TL45I6761P [DBID]
297879_ALDRICH [DBID]
44010_FLUKA [DBID]
44030_FLUKA [DBID]
442671_SUPELCO [DBID]
AI3-28789 [DBID]
BRN 1697175 [DBID]
C08374 [DBID]
More...
  • 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




                    

Click to predict properties on the Chemicalize site






Advertisement