ChemSpider 2D Image | 3-Chlorotoluene | C7H7Cl

3-Chlorotoluene

  • Molecular FormulaC7H7Cl
  • Average mass126.584 Da
  • Monoisotopic mass126.023628 Da
  • ChemSpider ID13875230

More details:






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

108-41-8 [RN]
1-Chlor-3-methylbenzol [German] [ACD/IUPAC Name]
1-Chloro-3-methylbenzene [ACD/IUPAC Name]
1-Chloro-3-méthylbenzène [French] [ACD/IUPAC Name]
203-580-5 [EINECS]
3-Chlorotoluene [Wiki]
5K8172K9TT
Benzene, 1-chloro-3-methyl- [ACD/Index Name]
M-CHLOROTOLUENE
meta-chlorotoluene
More...

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

138509_ALDRICH [DBID]
36696_RIEDEL [DBID]
AI3-26486 [DBID]
NSC 8767 [DBID]
NSC8767 [DBID]
UN 2238 (Related) [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IHL-MUS LD50 34 mg kg-1, UNK-RAT LD50 3600 mg kg-1, UNK-MUS LD50 1900 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20-51/53 Alfa Aesar A16991
      24/25-61 Alfa Aesar A16991
      3 Alfa Aesar A16991
      Danger Alfa Aesar A16991
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A16991
      GHS07; GHS09 Biosynth W-108720
      H310-H226-H332-H411 Alfa Aesar A16991
      H332; H411 Biosynth W-108720
      IRRITANT Matrix Scientific 099919
      P210-P303+P361+P353-P361-P302+P350-P405-P501a Alfa Aesar A16991
      P273 Biosynth W-108720
      Safety glasses, adequate ventilation. If gloves arerequired, butyl rubber is recommended. OU Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-108720
  • Gas Chromatography
    • Retention Index (Kovats):

      974 (estimated with error: 72) NIST Spectra mainlib_114660, replib_2539, replib_107326, replib_227849
    • Retention Index (Lee):

      160.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 108418; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      150 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 108418; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      951.6 (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: 108418; 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
      959 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 108418; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108418; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108418; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      954 (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: 108418; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      944 (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: 100 C; CAS no: 108418; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      1291 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 108418; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      927.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 108418; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      934.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 108418; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      933 (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: 108418; 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

Density: 1.1±0.1 g/cm3
Boiling Point: 159.8±9.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.49
ACD/KOC (pH 5.5): 1423.33
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.49
ACD/KOC (pH 7.4): 1423.33
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 117.7±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) =  3.18
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -47.8 deg C
    BP  (exp database):  161.8 deg C
    VP  (exp database):  3.68E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  149.9
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  38 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.57 mg/L
    Wat Sol (Exper. database match) =  38.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-003  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
   Exper Database: 1.61E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -0.182  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5595
   Biowin2 (Non-Linear Model)     :   0.4434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4161
   Biowin6 (MITI Non-Linear Model):   0.3635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  491 Pa (3.68 mm Hg)
  Log Koa (Koawin est  ): 3.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-009 
       Octanol/air (Koa) model:  7.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-007 
       Mackay model           :  4.89E-007 
       Octanol/air (Koa) model:  5.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7168 E-12 cm3/molecule-sec
      Half-Life =     2.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.826 (BCF = 66.93)
       log Kow used: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0161 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.189  hours
    Half-Life from Model Lake :      107.3  hours   (4.471 days)

 Removal In Wastewater Treatment:
    Total removal:              86.74  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.05  percent
    Total to Air:               81.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.5            69.1         1000       
   Water     37.5            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 211 hr




                    

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