ChemSpider 2D Image | Dodecylbenzene | C18H30

Dodecylbenzene

  • Molecular FormulaC18H30
  • Average mass246.431 Da
  • Monoisotopic mass246.234756 Da
  • ChemSpider ID28977

More details:






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

Dodecylbenzene [ACD/IUPAC Name] [Wiki]
123-01-3 [RN]
1-Dodecylbenzene
1-Phenyldodecane
204-591-8 [EINECS]
4-05-00-01200 (Beilstein Handbook Reference) [Beilstein]
A2AX003680
Benzene, dodecyl- [ACD/Index Name]
More...

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

113239_ALDRICH [DBID]
44178_FLUKA [DBID]
44180_FLUKA [DBID]
AI3-00435 [DBID]
BRN 1909107 [DBID]
CCRIS 2291 [DBID]
HSDB 937 [DBID]
NSC 102805 [DBID]
NSC102805 [DBID]
NSC4584 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21362
      CAUTION: May irritate skin and eyes Alfa Aesar 31362
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1887 (estimated with error: 55) NIST Spectra mainlib_291281, replib_11900, replib_233192
      1878 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 123013; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l'etude de la composition des fractions moyennes d'un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1872.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 123013; Active phase: SF-96; Data type: Normal alkane RI; Authors: Baumann, F.; Straus, A.E.; Johnson, J.F., Boiling points of C10-C15 straight chain alkylbenzene isomers from gas chromatographic retention data, J. Chromatogr., 20, 1965, 1-8.) NIST Spectra nist ri
      1877.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 120 0C ^ 3 0C/min -> 200 0C ^ 30 0C/min -> 300 0C; CAS no: 123013; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Takada, H.; Ishiwatari, R., Quantification of long-chain alkylbenzenes in environmental samples by silica gel column chromatography and high-resolution gas chromatography, J. Chromatogr., 346, 1985, 281-290.) NIST Spectra nist ri
    • Retention Index (Linear):

      1866 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 123013; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1872.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 123013; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1870 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 123013; Active phase: DB-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri
      2169 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 123013; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      2180 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 123013; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      2141 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 4 min; CAS no: 123013; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 331.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.1±0.8 kJ/mol
Flash Point: 144.8±5.4 °C
Index of Refraction: 1.484
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 777527.19
ACD/LogD (pH 7.4): 8.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 777527.19
Polar Surface Area: 0 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 287.3±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) =  7.94
    Log Kow (Exper. database match) =  8.65
       Exper. Ref:  Sherblom,PM et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000436  (Modified Grain method)
    MP  (exp database):  3 deg C
    BP  (exp database):  328 deg C
    VP  (exp database):  5.11E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001015
       log Kow used: 8.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.01 mg/L (25 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015602 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-001  atm-m3/mole
   Group Method:   2.81E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (exp database)
  Log Kaw used:  0.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.5503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3179
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3603
     BioHC Half-Life (days)     :  22.9228

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00681 Pa (5.11E-005 mm Hg)
  Log Koa (Koawin est  ): 7.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0274 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.359E+005
      Log Koc:  5.373 

 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 = 1.050 (BCF = 11.21)
       log Kow used: 8.65 (expkow database)

 Volatilization from Water:
    Henry LC:  0.281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.605  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              94.10  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.87  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            12.8         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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