ChemSpider 2D Image | P-DIPROPYLBENZENE | C12H18

P-DIPROPYLBENZENE

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID19715

More details:






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

1,4-Dipropylbenzene [ACD/IUPAC Name]
1,4-Dipropylbenzène [French] [ACD/IUPAC Name]
1,4-Dipropylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,4-dipropyl- [ACD/Index Name]
P-DIPROPYLBENZENE
"1,4-DIPROPYLBENZENE"
[4815-57-0]
1,4-Di-n-propylbenzene
4815-57-0 [RN]
Benzene, p-dipropyl-
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1304 (estimated with error: 55) NIST Spectra mainlib_5862
      1221 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 4815570; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Matisova, E.; Kovacicova, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 475, 1989, 113-123., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 278 m; Column type: Capillary; Start T: 100 C; CAS no: 4815570; Active phase: OV-101; Carrier gas: H2; Data type: Kovats RI; Authors: Matisova, E.; Rukriglova, M.; Krupcik, J.; Kovacicova, E.; Holotik, S., Identification of alkylbenzenes up to C12 by capillary gas chromatography and combined gas chromatography-mass spectrometry. I. OV-101 as stationary phase, J. Chromatogr., 455, 1988, 301-309.) NIST Spectra nist ri
      1212 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 4815570; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L., Molekulstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten hoherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 9(11), 1976, 540-547., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 4815570; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Vasiliev, E.E.E., Correlation dependencies of GC retention indices from physical chemical properties and structures of aromatic hydrocarbons, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 30, 1987, 72-75.) NIST Spectra nist ri
      1446.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 4815570; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L., Molekulstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten hoherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 9(11), 1976, 540-547.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1197.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 4815570; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      1220 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 52 m; Column type: Capillary; Description: 70 - 160 C at 1.5 deg/min; 160 - 280 C at 15 deg/min 15 min at 280 C; CAS no: 4815570; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.38 um; Data type: Normal alkane RI; Authors: Matisova, E.; Juranyiova, E.; Kuran, P.; Brandsteterova, E.; Kocan, A.; Holotik, S., Analysis of multicomponent mixtures by high-resolution capillary gas chromatography and combined gas chromatography-mass spectrometry. I. Aromatics in a hydrocarbon matrix, J. Chromatogr., 552, 1991, 301-312.) NIST Spectra nist ri
      1223 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 140 C; CAS no: 4815570; Active phase: Squalane; Carrier gas: He; Data type: Normal alkane RI; Authors: Protic, G.; Svob, V.; Deur-Siftar, D., Mass spectrometric and gas chromatographic data in hydrocarbon analyse, Sci. Papers of the Prague Institute of Chem. Technol., D42, 1980, 139-147.) NIST Spectra nist ri
      1439 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 4815570; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 342, 1997, 113-122., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4815570; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR & QSAR Environ. Res., 11, 2001, 419-452.) 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: 225.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.3±0.8 kJ/mol
Flash Point: 84.3±7.1 °C
Index of Refraction: 1.493
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2447.65
ACD/KOC (pH 5.5): 9273.90
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2447.65
ACD/KOC (pH 7.4): 9273.90
Polar Surface Area: 0 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 188.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0798  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.239
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-002  atm-m3/mole
   Group Method:   2.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.261E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -0.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7796
   Biowin2 (Non-Linear Model)     :   0.8651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.2631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1036
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8676
     BioHC Half-Life (days)     :   7.3730

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10 Pa (0.0752 mm Hg)
  Log Koa (Koawin est  ): 5.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-007 
       Octanol/air (Koa) model:  3.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  2.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8327 E-12 cm3/molecule-sec
      Half-Life =     0.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5512
      Log Koc:  3.741 

 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 = 3.190 (BCF = 1549)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.0294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.325  hours
    Half-Life from Model Lake :      121.3  hours   (5.053 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.25  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    55.66  percent
    Total to Air:               39.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            23.7         1000       
   Water     7.97            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  20.3            8.1e+003     0          
     Persistence Time: 963 hr




                    

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