ChemSpider 2D Image | 4-Vinyltoluene | C9H10

4-Vinyltoluene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID11661

More details:






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

1-ethenyl-4-methyl-benzene
1-Ethenyl-4-methylbenzene
1-Ethenyl-4-methylbenzol
1-Methyl-4-vinylbenzene [ACD/IUPAC Name]
1-Méthyl-4-vinylbenzène [French] [ACD/IUPAC Name]
1-Methyl-4-vinylbenzol [German] [ACD/IUPAC Name]
1-p-Tolylethene
210-762-8 [EINECS]
4-05-00-01369 [Beilstein]
4-Methylstyrene
More...

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

182273_ALDRICH [DBID]
69200_FLUKA [DBID]
BRN 1209317 [DBID]
CCRIS 3488 [DBID]
CCRIS 4693 [DBID]
HSDB 6503 [DBID]
M80806_ALDRICH [DBID]
TL8004096 [DBID]
UNII:HJ7H0G60Q0 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38170]
    • Safety:

      10-36/37/38-65 Alfa Aesar L01480
      20/21/22 Novochemy [NC-38170]
      20/21/36/37/39 Novochemy [NC-38170]
      23-26-36/37-62 Alfa Aesar L01480
      3 Alfa Aesar L01480
      Danger Alfa Aesar L01480
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L01480
      GHS07; GHS09 Novochemy [NC-38170]
      H304; H403 Novochemy [NC-38170]
      H304-H226-H315-H319-H335 Alfa Aesar L01480
      HARMFUL / IRRITANT Alfa Aesar L01480
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L01480
      P332+P313; P305+P351+P338 Novochemy [NC-38170]
      R22 Novochemy [NC-38170]
      Warning Novochemy [NC-38170]
  • Gas Chromatography
    • Retention Index (Kovats):

      996 (estimated with error: 55) NIST Spectra mainlib_118198, replib_69765, replib_231967
      980.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 70 C; CAS no: 622979; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Toth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 279, 1983, 157-165.) NIST Spectra nist ri
      965.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 70 C; CAS no: 622979; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Toth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 279, 1983, 157-165.) NIST Spectra nist ri
      1000 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 622979; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      985 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 622979; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      977.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 622979; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D.; Cramers, C.A., Mechanisms of the thermal degradation of alkylbenzenes, J. Chromatogr., 91, 1974, 659-675.) NIST Spectra nist ri
      977.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 622979; Active phase: SE-30; 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
      977.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 622979; Active phase: SE-30; 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
      979 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 96 C; CAS no: 622979; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 38(11), 1983, 2023-2026.) NIST Spectra nist ri
      982 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 106 C; CAS no: 622979; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 38(11), 1983, 2023-2026.) NIST Spectra nist ri
      978.6 (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: 622979; 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: 622979; 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
      980.3 (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: 96 C; CAS no: 622979; 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: 622979; 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
      1385.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 622979; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 43(3/4), 1996, 208-210.) NIST Spectra nist ri
      1396.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 622979; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 43(3/4), 1996, 208-210.) NIST Spectra nist ri
      1348.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 622979; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Toth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 279, 1983, 157-165.) NIST Spectra nist ri
      1322.6 (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: 622979; 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
    • Retention Index (Lee):

      155.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 622979; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      158.68 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -> 120 0C (3 min) ^ 10 0C/min -> 230 0C; CAS no: 622979; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point - Lee retention index, journal of Instrumental Analysis - Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri
      158.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 622979; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      966 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 622979; Active phase: Polymethylsiloxane, (PMS-20000); Data type: Normal alkane RI; Authors: Cornwell, E.; Cordano, G., Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas, Revista de la Sociedad Quimica de Mexico, 47(1), 2003, 38-43.) NIST Spectra nist ri
      980 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 622979; Active phase: Polymethylsiloxane, (PMS-20000); Data type: Normal alkane RI; Authors: Cornwell, E.; Cordano, G., Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas, Revista de la Sociedad Quimica de Mexico, 47(1), 2003, 38-43.) NIST Spectra nist ri
      994 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 622979; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      982 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 622979; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
      994.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 622979; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      1349 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 622979; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Cornwell, E.; Cordano, G., Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas, Revista de la Sociedad Quimica de Mexico, 47(1), 2003, 38-43.) NIST Spectra nist ri
      1391.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 622979; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1323 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 622979; 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.) 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: 172.0±10.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.2±0.8 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.551
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.43
ACD/KOC (pH 5.5): 1818.99
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.43
ACD/KOC (pH 7.4): 1818.99
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 131.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34.1 deg C
    BP  (exp database):  172.8 deg C
    VP  (exp database):  1.81E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.1
       log Kow used: 3.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  89 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.156 mg/L
    Wat Sol (Exper. database match) =  89.00
       Exper. Ref:  YAWS,CL ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-003  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
   Exper Database: 3.16E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -0.889  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.4968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5907
     BioHC Half-Life (days)     :   3.8971

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  241 Pa (1.81 mm Hg)
  Log Koa (Koawin est  ): 4.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  5.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-007 
       Mackay model           :  9.94E-007 
       Octanol/air (Koa) model:  4.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2216 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 7.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.951 (BCF = 89.24)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00316 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.311  hours
    Half-Life from Model Lake :      105.5  hours   (4.394 days)

 Removal In Wastewater Treatment:
    Total removal:              59.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     8.60  percent
    Total to Air:               50.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            5.05         1000       
   Water     21.2            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.833           3.24e+003    0          
     Persistence Time: 301 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form