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Search term: VUMCUSHVMYIRMB-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | 1,3,5-Triisopropylbenzene | C15H24

1,3,5-Triisopropylbenzene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID12329

More details:






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

1,3,5-tri(propan-2-yl)benzene
1,3,5-Tri(propan-2-yl)benzol
1,3,5-Triisopropylbenzene [ACD/IUPAC Name]
1,3,5-Triisopropylbenzène [French] [ACD/IUPAC Name]
1,3,5-Triisopropylbenzol [German] [ACD/IUPAC Name]
2,4,6-triisopropylbenzene
211-941-3 [EINECS]
717-74-8 [RN]
Benzene, 1,3,5-triisopropyl-
Benzene, 1,3,5-tris(1-methylethyl)- [ACD/Index Name]
More...

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

FR9Y346WPB [DBID]
161004_ALDRICH [DBID]
92075_FLUKA [DBID]
AI3-51088 [DBID]
CCRIS 4693 [DBID]
NSC 403075 [DBID]
NSC403075 [DBID]
UNII:FR9Y346WPB [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13453
  • Gas Chromatography
    • Retention Index (Kovats):

      1424 (estimated with error: 55) NIST Spectra mainlib_228256, replib_160575, replib_114221
      1325 (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: 717748; 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
      1326 (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: 717748; 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
      1327 (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: 717748; 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
      1324.9 (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: 717748; 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
      1325.7 (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: 717748; 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
      1326.7 (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: 717748; 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
      1285.7 (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: 717748; 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: 717748; 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
      1287.5 (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: 717748; 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: 717748; 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
      1282.82 (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: 80 C; CAS no: 717748; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Sojak, L.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. I. Some problems encountered with the precision of the retention indcies of alkylbenzenes, J. Chromatogr., 119, 1976, 505-521.) NIST Spectra nist ri
      1457.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 717748; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Doring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 316, 1974, 1-12.) NIST Spectra nist ri
      1495.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 90 C; CAS no: 717748; Active phase: Carbowax 6000; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D., Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products, J. Chromatogr., 91, 1974, 677-689.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1327 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 717748; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C.-I., Regerating the spent metal-contaminated cracking catalyst by ozalic acid, J. Shanxi Univ. (Nat. Sci. Ed.), 29(4), 2006, 414-420.) NIST Spectra nist ri
      1322.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min)=>20C/min =>80C =>3C/min => 145C=> 45C/min =>225C (3min); CAS no: 717748; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Helmig, D.; Revermann, T.; Pollmann, J.; Kaltschmidt, O.; Hernandez, A.J.; Bocquet, F.; David, D., Calibration system and analytical considerations for quantitative sesquiterpene measurements in air, J. Chromatogr. A, 1002, 2003, 193-211.) NIST Spectra nist ri
      1329 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 717748; 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
      1277 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 95.4 C; CAS no: 717748; Active phase: Squalane; Carrier gas: H2; Data type: Normal alkane RI; Authors: Sojak, L.; Vigdergauz, M.S., Comparison of interpolation methods for the interpretation of retention data in gas chromatography, J. Chromatogr., 148(1), 1978, 159-167.) NIST Spectra nist ri
      1458 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 717748; 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: 717748; 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
      1480 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 717748; 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
      1481 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 717748; 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
      1482 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 717748; 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., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 717748; 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
      1483 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 717748; 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
      1487 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 717748; 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):

      1322.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min); CAS no: 717748; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Helmig, D.; Bocquet, F.; Pollmann, J.; Revermann, T., Analytical techniques for sesquiterpene emission rate studies in vegetation enclosure experiments, Atmos. Environ., 38, 2004, 557-572.) NIST Spectra nist ri
      1322.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min); CAS no: 717748; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Bocquet, F.; Pollmann, J.; Revermann, T., Analytical techniques for sesquiterpene emission rate studies in vegetation enclosure experiments, Atmos. Environ., 38, 2004, 557-572.) NIST Spectra nist ri
      1324.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(1min) => 25C/min => 120C => 2C/min => 190C => 25C/min => 250C (5min); CAS no: 717748; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Bocquet, F.; Pollmann, J.; Revermann, T., Analytical techniques for sesquiterpene emission rate studies in vegetation enclosure experiments, Atmos. Environ., 38, 2004, 557-572.) NIST Spectra nist ri
      1327 (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: 717748; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 238.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.6±0.8 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.486
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9912.16
ACD/KOC (pH 5.5): 25237.52
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9912.16
ACD/KOC (pH 7.4): 25237.52
Polar Surface Area: 0 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 239.7±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0514  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.4 deg C
    BP  (exp database):  238 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1536
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-002  atm-m3/mole
   Group Method:   6.43E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.998E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  0.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8143
   Biowin2 (Non-Linear Model)     :   0.8627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1020
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1717
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7658
     BioHC Half-Life (days)     :  58.3168

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.55 Pa (0.0491 mm Hg)
  Log Koa (Koawin est  ): 6.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-007 
       Octanol/air (Koa) model:  3.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  2.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8612 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.993E+004
      Log Koc:  4.300 

 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 = 4.198 (BCF = 1.578e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.472  hours
    Half-Life from Model Lake :      135.9  hours   (5.663 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.50  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    81.20  percent
    Total to Air:               13.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           7.81         1000       
   Water     2.77            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  61.5            8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

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