ChemSpider 2D Image | 1,2,4-Triethylbenzene | C12H18

1,2,4-Triethylbenzene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID12841

More details:






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

1,2,4-Triethylbenzene [ACD/IUPAC Name]
1,2,4-Triéthylbenzène [French] [ACD/IUPAC Name]
1,2,4-Triethylbenzol [German] [ACD/IUPAC Name]
212-892-0 [EINECS]
877-44-1 [RN]
Benzene, 1,2,4-triethyl- [ACD/Index Name]

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

358762_ALDRICH [DBID]
90365_FLUKA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1318 (estimated with error: 55) NIST Spectra mainlib_61775, replib_5852
      1230.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 877441; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      1223 (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: 877441; 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: 877441; 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., 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: 877441; 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
      1224 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 877441; 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
      1206.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 877441; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 877441; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422.) NIST Spectra nist ri
      1208 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 877441; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 877441; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1223 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 877441; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Vodenkova, N.N.; Leol'ko, A.S.; Nesterova, T.N.; Levanova, S.V., Kovats indices and normal boiling points of alkylbenzenes, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 48(10), 2005, 33-39.) NIST Spectra nist ri
      1227.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 877441; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 877441; Active phase: SE-30; Data type: Normal alkane RI; Authors: Xiuhua, Zh.; Zhang, L.; Che, X., Prediction of the Kovats retention indexes of polysubstituted alkylbenzenes, Chin. J. Chromatogr., 14(4), 1996, 244-248.) NIST Spectra nist ri
      1478 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 877441; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1488 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 877441; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1489 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 877441; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1501 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 877441; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1513 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 877441; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1526 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 877441; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
    • Retention Index (Linear):

      1223.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 877441; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 69, 1997, 402-408.) NIST Spectra nist ri
      1225.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 877441; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 69, 1997, 402-408.) NIST Spectra nist ri
      1226 (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: 877441; 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
      1223 (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: 877441; 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: 218.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.6±0.8 kJ/mol
Flash Point: 80.6±0.0 °C
Index of Refraction: 1.496
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2685.65
ACD/KOC (pH 5.5): 9910.80
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2685.65
ACD/KOC (pH 7.4): 9910.80
Polar Surface Area: 0 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 187.9±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  218 deg C
    VP  (exp database):  2.42E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.901
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-002  atm-m3/mole
   Group Method:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -0.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8343
   Biowin2 (Non-Linear Model)     :   0.9195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0882
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0543
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7734
     BioHC Half-Life (days)     :   5.9351

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32.3 Pa (0.242 mm Hg)
  Log Koa (Koawin est  ): 5.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-008 
       Octanol/air (Koa) model:  4.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-006 
       Mackay model           :  7.44E-006 
       Octanol/air (Koa) model:  3.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9715 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5177
      Log Koc:  3.714 

 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 = 3.233 (BCF = 1711)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.33  hours
    Half-Life from Model Lake :      121.3  hours   (5.055 days)

 Removal In Wastewater Treatment:
    Total removal:              94.63  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    58.54  percent
    Total to Air:               35.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.939           14.3         1000       
   Water     7.46            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  21.6            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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