ChemSpider 2D Image | Hexamethylbenzene | C12H18

Hexamethylbenzene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID6642

More details:



Featured data source



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

1,2,3,4,5,6-hexamethylbenzene
1,2,3,4,5,6-Hexamethyl-benzene
2,4,6-tris(methyl)mesitylene
87-85-4 [RN]
Benzene, 1,2,3,4,5,6-hexamethyl- [ACD/Index Name]
benzene, hexamethyl-
Hexamethyl benzene
Hexamethylbenzene [ACD/IUPAC Name]
Hexaméthylbenzène [French] [ACD/IUPAC Name]
Hexamethylbenzol [German] [ACD/IUPAC Name]
More...

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

322377_ALDRICH [DBID]
429082_ALDRICH [DBID]
52611_FLUKA [DBID]
AI3-03275 [DBID]
NSC 3838 [DBID]
NSC3838 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10294
  • Gas Chromatography
    • Retention Index (Kovats):

      1360 (estimated with error: 55) NIST Spectra mainlib_228195, replib_113375, replib_21820
      1416 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 87854; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Nabivach, V.M., Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C8-C1 2 on polydimethylsiloxane, Zh. Anal. Khim., 37, 1982, 110-116.) NIST Spectra nist ri
      1428 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 87854; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Nabivach, V.M., Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C8-C1 2 on polydimethylsiloxane, Zh. Anal. Khim., 37, 1982, 110-116.) NIST Spectra nist ri
      1442 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 87854; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Nabivach, V.M., Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C8-C1 2 on polydimethylsiloxane, Zh. Anal. Khim., 37, 1982, 110-116.) NIST Spectra nist ri
      1431 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 87854; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      1415.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 87854; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1428.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 87854; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1441.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 87854; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1452.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 87854; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Perez-Parajon, J.M.; Santiuste, J.M.; Takacs, J.M., Sensitivity of the methylbenzenes and chlorobenzenes retention index to column temperature, stationary phase polarity, and number and chemical nature of substituents, J. Chromatogr. A, 1048, 2004, 223-232.) NIST Spectra nist ri
      1415 (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: 87854; 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.) NIST Spectra nist ri
      1838.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 87854; Active phase: ZB-Wax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Perez-Parajon, J.M.; Santiuste, J.M.; Takacs, J.M., Sensitivity of the methylbenzenes and chlorobenzenes retention index to column temperature, stationary phase polarity, and number and chemical nature of substituents, J. Chromatogr. A, 1048, 2004, 223-232.) NIST Spectra nist ri
      1778 (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: 87854; 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):

      1456.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 87854; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1437 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 87854; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1431 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 87854; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) 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: 256.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.4±0.8 kJ/mol
Flash Point: 104.3±14.5 °C
Index of Refraction: 1.502
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2579.73
ACD/KOC (pH 5.5): 9629.44
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2579.73
ACD/KOC (pH 7.4): 9629.44
Polar Surface Area: 0 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 187.1±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) =  5.28
    Log Kow (Exper. database match) =  5.11
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000464  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    BP  (exp database):  263.4 deg C
    VP  (exp database):  8.60E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0216 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.89
       log Kow used: 5.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.235 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9594 mg/L
    Wat Sol (Exper. database match) =  0.23
       Exper. Ref:  WASIK,SP ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-003  atm-m3/mole
   Group Method:   8.10E-003  atm-m3/mole
   Exper Database: 7.81E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (exp database)
  Log Kaw used:  -1.496  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.606
      Log Koa (experimental database):  6.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9983
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3945
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6272
     BioHC Half-Life (days)     :   4.2388

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.88 Pa (0.0216 mm Hg)
  Log Koa (Exp database): 6.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  5.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-005 
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  4.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7217 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 3.235 (BCF = 1717)
       log Kow used: 5.11 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000781 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.255  hours
    Half-Life from Model Lake :      131.4  hours   (5.476 days)

 Removal In Wastewater Treatment:
    Total removal:              82.49  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    77.63  percent
    Total to Air:                4.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            3.97         1000       
   Water     7.25            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form